                      :-) GROMACS - gmx mdrun, 2022.5 (-:

Copyright 1991-2022 The GROMACS Authors.
GROMACS is free software; you can redistribute it and/or modify it
under the terms of the GNU Lesser General Public License
as published by the Free Software Foundation; either version 2.1
of the License, or (at your option) any later version.

                         Current GROMACS contributors:
       Mark Abraham           Andrey Alekseenko           Cathrine Bergh      
      Christian Blau            Eliane Briand               Kevin Boyd        
     Oliver Fleetwood         Stefan Fleischmann           Vytas Gapsys       
       Gaurav Garg           Gilles Gouaillardet            Alan Gray         
      Victor Holanda           M. Eric Irrgang              Joe Jordan        
    Christoph Junghans        Prashanth Kanduri           Sebastian Kehl      
     Sebastian Keller          Carsten Kutzner           Magnus Lundborg      
       Pascal Merz              Dmitry Morozov             Szilard Pall       
      Roland Schulz             Michael Shirts         David van der Spoel    
     Alessandra Villa      Sebastian Wingbermuehle        Artem Zhmurov       

                         Previous GROMACS contributors:
        Emile Apol             Rossen Apostolov           James Barnett       
  Herman J.C. Berendsen          Par Bjelkmar           Viacheslav Bolnykh    
    Aldert van Buuren          Carlo Camilloni           Rudi van Drunen      
      Anton Feenstra           Gerrit Groenhof            Bert de Groot       
      Anca Hamuraru           Vincent Hindriksen         Aleksei Iupinov      
   Dimitrios Karkoulis           Peter Kasson               Jiri Kraus        
       Per Larsson             Justin A. Lemkul           Viveca Lindahl      
      Erik Marklund           Pieter Meulenhoff           Vedran Miletic      
      Teemu Murtola              Sander Pronk            Alexey Shvetsov      
      Alfons Sijbers            Peter Tieleman             Jon Vincent        
     Teemu Virolainen         Christian Wennberg           Maarten Wolf       

                  Coordinated by the GROMACS project leaders:
                    Paul Bauer, Berk Hess, and Erik Lindahl

GROMACS:      gmx mdrun, version 2022.5
Executable:   /usr/local/gromacs/bin/gmx
Data prefix:  /usr/local/gromacs
Working dir:  /media/romi/Zeus - 1 TB/September 4th/Need outputs - cancers/1i9r/1i9r-rs1-313k
Process ID:   1069536
Command line:
  gmx mdrun -deffnm md_0_10 -v

GROMACS version:    2022.5
Precision:          mixed
Memory model:       64 bit
MPI library:        thread_mpi
OpenMP support:     enabled (GMX_OPENMP_MAX_THREADS = 128)
GPU support:        CUDA
SIMD instructions:  AVX2_256
CPU FFT library:    fftw-3.3.8-sse2-avx-avx2-avx2_128
GPU FFT library:    cuFFT
RDTSCP usage:       enabled
TNG support:        enabled
Hwloc support:      disabled
Tracing support:    disabled
C compiler:         /usr/bin/cc GNU 9.4.0
C compiler flags:   -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG
C++ compiler:       /usr/bin/c++ GNU 9.4.0
C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops SHELL:-fopenmp -O3 -DNDEBUG
CUDA compiler:      /usr/local/cuda/bin/nvcc nvcc: NVIDIA (R) Cuda compiler driver;Copyright (c) 2005-2024 NVIDIA Corporation;Built on Thu_Jun__6_02:18:23_PDT_2024;Cuda compilation tools, release 12.5, V12.5.82;Build cuda_12.5.r12.5/compiler.34385749_0
CUDA compiler flags:-std=c++17;--generate-code=arch=compute_50,code=sm_50;--generate-code=arch=compute_52,code=sm_52;--generate-code=arch=compute_60,code=sm_60;--generate-code=arch=compute_61,code=sm_61;--generate-code=arch=compute_70,code=sm_70;--generate-code=arch=compute_75,code=sm_75;--generate-code=arch=compute_80,code=sm_80;--generate-code=arch=compute_86,code=sm_86;--generate-code=arch=compute_89,code=sm_89;--generate-code=arch=compute_90,code=sm_90;-Wno-deprecated-gpu-targets;--generate-code=arch=compute_53,code=sm_53;--generate-code=arch=compute_80,code=sm_80;-use_fast_math;-D_FORCE_INLINES;-mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops SHELL:-fopenmp -O3 -DNDEBUG
CUDA driver:        12.20
CUDA runtime:       12.50


Running on 1 node with total 12 cores, 20 processing units, 1 compatible GPU
Hardware detected:
  CPU info:
    Vendor: Intel
    Brand:  12th Gen Intel(R) Core(TM) i7-12700K
    Family: 6   Model: 151   Stepping: 2
    Features: aes apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic
  Hardware topology: Basic
    Packages, cores, and logical processors:
    [indices refer to OS logical processors]
      Package  0: [   0   1] [   2   3] [   4   5] [   6   7] [   8   9] [  10  11] [  12  13] [  14  15] [  16] [  17] [  18] [  19]
    CPU limit set by OS: -1   Recommended max number of threads: 20
  GPU info:
    Number of GPUs detected: 1
    #0: NVIDIA NVIDIA GeForce RTX 3070 Ti, compute cap.: 8.6, ECC:  no, stat: compatible


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E.
Lindahl
GROMACS: High performance molecular simulations through multi-level
parallelism from laptops to supercomputers
SoftwareX 1 (2015) pp. 19-25
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl
Tackling Exascale Software Challenges in Molecular Dynamics Simulations with
GROMACS
In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R.
Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl
GROMACS 4.5: a high-throughput and highly parallel open source molecular
simulation toolkit
Bioinformatics 29 (2013) pp. 845-54
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl
GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable
molecular simulation
J. Chem. Theory Comput. 4 (2008) pp. 435-447
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C.
Berendsen
GROMACS: Fast, Flexible and Free
J. Comp. Chem. 26 (2005) pp. 1701-1719
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
E. Lindahl and B. Hess and D. van der Spoel
GROMACS 3.0: A package for molecular simulation and trajectory analysis
J. Mol. Mod. 7 (2001) pp. 306-317
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
H. J. C. Berendsen, D. van der Spoel and R. van Drunen
GROMACS: A message-passing parallel molecular dynamics implementation
Comp. Phys. Comm. 91 (1995) pp. 43-56
-------- -------- --- Thank You --- -------- --------


++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++
https://doi.org/10.5281/zenodo.7586780
-------- -------- --- Thank You --- -------- --------

Input Parameters:
   integrator                     = md
   tinit                          = 0
   dt                             = 0.002
   nsteps                         = 50000000
   init-step                      = 0
   simulation-part                = 1
   mts                            = false
   comm-mode                      = Linear
   nstcomm                        = 100
   bd-fric                        = 0
   ld-seed                        = -105407627
   emtol                          = 10
   emstep                         = 0.01
   niter                          = 20
   fcstep                         = 0
   nstcgsteep                     = 1000
   nbfgscorr                      = 10
   rtpi                           = 0.05
   nstxout                        = 0
   nstvout                        = 0
   nstfout                        = 0
   nstlog                         = 5000
   nstcalcenergy                  = 100
   nstenergy                      = 5000
   nstxout-compressed             = 5000
   compressed-x-precision         = 1000
   cutoff-scheme                  = Verlet
   nstlist                        = 10
   pbc                            = xyz
   periodic-molecules             = false
   verlet-buffer-tolerance        = 0.005
   rlist                          = 1
   coulombtype                    = PME
   coulomb-modifier               = Potential-shift
   rcoulomb-switch                = 0
   rcoulomb                       = 1
   epsilon-r                      = 1
   epsilon-rf                     = inf
   vdw-type                       = Cut-off
   vdw-modifier                   = Potential-shift
   rvdw-switch                    = 0
   rvdw                           = 1
   DispCorr                       = EnerPres
   table-extension                = 1
   fourierspacing                 = 0.16
   fourier-nx                     = 120
   fourier-ny                     = 120
   fourier-nz                     = 120
   pme-order                      = 4
   ewald-rtol                     = 1e-05
   ewald-rtol-lj                  = 0.001
   lj-pme-comb-rule               = Geometric
   ewald-geometry                 = 3d
   epsilon-surface                = 0
   tcoupl                         = V-rescale
   nsttcouple                     = 10
   nh-chain-length                = 0
   print-nose-hoover-chain-variables = false
   pcoupl                         = Parrinello-Rahman
   pcoupltype                     = Isotropic
   nstpcouple                     = 10
   tau-p                          = 2
   compressibility (3x3):
      compressibility[    0]={ 4.50000e-05,  0.00000e+00,  0.00000e+00}
      compressibility[    1]={ 0.00000e+00,  4.50000e-05,  0.00000e+00}
      compressibility[    2]={ 0.00000e+00,  0.00000e+00,  4.50000e-05}
   ref-p (3x3):
      ref-p[    0]={ 1.00000e+00,  0.00000e+00,  0.00000e+00}
      ref-p[    1]={ 0.00000e+00,  1.00000e+00,  0.00000e+00}
      ref-p[    2]={ 0.00000e+00,  0.00000e+00,  1.00000e+00}
   refcoord-scaling               = No
   posres-com (3):
      posres-com[0]= 0.00000e+00
      posres-com[1]= 0.00000e+00
      posres-com[2]= 0.00000e+00
   posres-comB (3):
      posres-comB[0]= 0.00000e+00
      posres-comB[1]= 0.00000e+00
      posres-comB[2]= 0.00000e+00
   QMMM                           = false
qm-opts:
   ngQM                           = 0
   constraint-algorithm           = Lincs
   continuation                   = true
   Shake-SOR                      = false
   shake-tol                      = 0.0001
   lincs-order                    = 4
   lincs-iter                     = 1
   lincs-warnangle                = 30
   nwall                          = 0
   wall-type                      = 9-3
   wall-r-linpot                  = -1
   wall-atomtype[0]               = -1
   wall-atomtype[1]               = -1
   wall-density[0]                = 0
   wall-density[1]                = 0
   wall-ewald-zfac                = 3
   pull                           = false
   awh                            = false
   rotation                       = false
   interactiveMD                  = false
   disre                          = No
   disre-weighting                = Conservative
   disre-mixed                    = false
   dr-fc                          = 1000
   dr-tau                         = 0
   nstdisreout                    = 100
   orire-fc                       = 0
   orire-tau                      = 0
   nstorireout                    = 100
   free-energy                    = no
   cos-acceleration               = 0
   deform (3x3):
      deform[    0]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    1]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
      deform[    2]={ 0.00000e+00,  0.00000e+00,  0.00000e+00}
   simulated-tempering            = false
   swapcoords                     = no
   userint1                       = 0
   userint2                       = 0
   userint3                       = 0
   userint4                       = 0
   userreal1                      = 0
   userreal2                      = 0
   userreal3                      = 0
   userreal4                      = 0
   applied-forces:
     electric-field:
       x:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       y:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
       z:
         E0                       = 0
         omega                    = 0
         t0                       = 0
         sigma                    = 0
     density-guided-simulation:
       active                     = false
       group                      = protein
       similarity-measure         = inner-product
       atom-spreading-weight      = unity
       force-constant             = 1e+09
       gaussian-transform-spreading-width = 0.2
       gaussian-transform-spreading-range-in-multiples-of-width = 4
       reference-density-filename = reference.mrc
       nst                        = 1
       normalize-densities        = true
       adaptive-force-scaling     = false
       adaptive-force-scaling-time-constant = 4
       shift-vector               = 
       transformation-matrix      = 
     qmmm-cp2k:
       active                     = false
       qmgroup                    = System
       qmmethod                   = PBE
       qmfilenames                = 
       qmcharge                   = 0
       qmmultiplicity             = 1
grpopts:
   nrdf:     65867.8      843177
   ref-t:         313         313
   tau-t:         0.1         0.1
annealing:          No          No
annealing-npoints:           0           0
   acc:	           0           0           0
   nfreeze:           N           N           N
   energygrp-flags[  0]: 0

Changing nstlist from 10 to 100, rlist from 1 to 1.165

When checking whether update groups are usable:
  Domain decomposition is not active, so there is no need for update groups
1 GPU selected for this run.
Mapping of GPU IDs to the 2 GPU tasks in the 1 rank on this node:
  PP:0,PME:0
PP tasks will do (non-perturbed) short-ranged interactions on the GPU
PP task will update and constrain coordinates on the CPU
PME tasks will do all aspects on the GPU
Using 1 MPI thread
Using 20 OpenMP threads 

Pinning threads with an auto-selected logical cpu stride of 1
System total charge: 0.000
Will do PME sum in reciprocal space for electrostatic interactions.

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen 
A smooth particle mesh Ewald method
J. Chem. Phys. 103 (1995) pp. 8577-8592
-------- -------- --- Thank You --- -------- --------

Using a Gaussian width (1/beta) of 0.320163 nm for Ewald
Potential shift: LJ r^-12: -1.000e+00 r^-6: -1.000e+00, Ewald -1.000e-05
Initialized non-bonded Coulomb Ewald tables, spacing: 9.33e-04 size: 1073

Generated table with 1082 data points for 1-4 COUL.
Tabscale = 500 points/nm
Generated table with 1082 data points for 1-4 LJ6.
Tabscale = 500 points/nm
Generated table with 1082 data points for 1-4 LJ12.
Tabscale = 500 points/nm
Long Range LJ corr.: <C6> 3.1745e-04


Using GPU 8x8 nonbonded short-range kernels

Using a dual 8x8 pair-list setup updated with dynamic, rolling pruning:
  outer list: updated every 100 steps, buffer 0.165 nm, rlist 1.165 nm
  inner list: updated every  10 steps, buffer 0.001 nm, rlist 1.001 nm
At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be:
  outer list: updated every 100 steps, buffer 0.319 nm, rlist 1.319 nm
  inner list: updated every  10 steps, buffer 0.043 nm, rlist 1.043 nm

Using Lorentz-Berthelot Lennard-Jones combination rule

Initializing LINear Constraint Solver

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije
LINCS: A Linear Constraint Solver for molecular simulations
J. Comp. Chem. 18 (1997) pp. 1463-1472
-------- -------- --- Thank You --- -------- --------

The number of constraints is 12999

++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
S. Miyamoto and P. A. Kollman
SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid
Water Models
J. Comp. Chem. 13 (1992) pp. 952-962
-------- -------- --- Thank You --- -------- --------


++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++
G. Bussi, D. Donadio and M. Parrinello
Canonical sampling through velocity rescaling
J. Chem. Phys. 126 (2007) pp. 014101
-------- -------- --- Thank You --- -------- --------

There are: 447870 Atoms
Center of mass motion removal mode is Linear
We have the following groups for center of mass motion removal:
  0:  rest

Started mdrun on rank 0 Mon Sep  9 22:05:33 2024

           Step           Time
              0        0.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14043e+04    6.09930e+04    4.18171e+04    3.50023e+03   -8.61207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.90541e+04    3.80999e+05    9.47196e+05   -5.81921e+04   -7.30160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.17765e+04   -5.85167e+06    1.18265e+06   -4.66901e+06   -4.66874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12945e+02   -2.11331e+02    1.28914e+02    4.93028e-06

step 1200: timed with pme grid 120 120 120, coulomb cutoff 1.000: 1704.0 M-cycles
step 1400: timed with pme grid 108 108 108, coulomb cutoff 1.079: 1999.5 M-cycles
step 1600: timed with pme grid 112 112 112, coulomb cutoff 1.040: 1748.4 M-cycles
step 1800: timed with pme grid 120 120 120, coulomb cutoff 1.000: 1719.2 M-cycles
              optimal pme grid 120 120 120, coulomb cutoff 1.000
           Step           Time
           5000       10.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19973e+04    6.12239e+04    4.16939e+04    3.67762e+03   -8.83711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83519e+04    3.79731e+05    9.47659e+05   -5.81360e+04   -7.29888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15479e+04   -5.84997e+06    1.18333e+06   -4.66664e+06   -4.66856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.10924e+02    3.62363e+01    4.86471e-06

           Step           Time
          10000       20.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19710e+04    6.11963e+04    4.17318e+04    3.66715e+03   -9.06231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82752e+04    3.80194e+05    9.46740e+05   -5.80921e+04   -7.30372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14298e+04   -5.85567e+06    1.18749e+06   -4.66819e+06   -4.66852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14223e+02   -2.10607e+02   -4.43140e+01    4.79099e-06

           Step           Time
          15000       30.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20573e+04    6.01811e+04    4.21096e+04    3.75029e+03   -9.37719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81526e+04    3.80188e+05    9.38475e+05   -5.81107e+04   -7.28913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11886e+04   -5.85052e+06    1.18083e+06   -4.66969e+06   -4.66843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12461e+02   -2.10741e+02   -7.12464e+01    4.89092e-06

           Step           Time
          20000       40.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18858e+04    6.05839e+04    4.17628e+04    3.69052e+03   -9.06189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82038e+04    3.80108e+05    9.44446e+05   -5.81283e+04   -7.29582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11576e+04   -5.85117e+06    1.18363e+06   -4.66754e+06   -4.66831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13202e+02   -2.10868e+02   -1.38475e+01    4.93292e-06

           Step           Time
          25000       50.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15593e+04    6.05584e+04    4.14878e+04    3.85846e+03   -9.08737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82780e+04    3.80047e+05    9.52745e+05   -5.81671e+04   -7.30916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11627e+04   -5.85672e+06    1.18546e+06   -4.67126e+06   -4.66819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13688e+02   -2.11149e+02    4.70024e+01    4.93364e-06

           Step           Time
          30000       60.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17394e+04    6.06033e+04    4.14272e+04    3.82970e+03   -9.37156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83337e+04    3.79623e+05    9.47402e+05   -5.80934e+04   -7.30371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09076e+04   -5.85731e+06    1.18218e+06   -4.67513e+06   -4.66812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12820e+02   -2.10616e+02   -1.44266e+01    4.83237e-06

           Step           Time
          35000       70.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20189e+04    6.11790e+04    4.20274e+04    3.79771e+03   -9.45048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82646e+04    3.78868e+05    9.48920e+05   -5.81888e+04   -7.29960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09746e+04   -5.85119e+06    1.18313e+06   -4.66807e+06   -4.66799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.11307e+02    1.14266e+01    4.83777e-06

           Step           Time
          40000       80.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14260e+04    6.01660e+04    4.16237e+04    3.75792e+03   -9.29085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85502e+04    3.79310e+05    9.47477e+05   -5.82037e+04   -7.30119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15425e+04   -5.85483e+06    1.18075e+06   -4.67408e+06   -4.66791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12440e+02   -2.11415e+02    6.28385e+01    4.80980e-06

           Step           Time
          45000       90.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16412e+04    6.09050e+04    4.16195e+04    3.66826e+03   -9.32739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83775e+04    3.79740e+05    9.46263e+05   -5.81320e+04   -7.30379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11083e+04   -5.85793e+06    1.18111e+06   -4.67682e+06   -4.66785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12535e+02   -2.10895e+02   -2.19105e+00    4.81992e-06

           Step           Time
          50000      100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18609e+04    6.03441e+04    4.15912e+04    3.64965e+03   -9.16814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81882e+04    3.80008e+05    9.46373e+05   -5.80820e+04   -7.30119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12662e+04   -5.85516e+06    1.18320e+06   -4.67195e+06   -4.66771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13090e+02   -2.10533e+02   -3.53561e+01    4.77993e-06

           Step           Time
          55000      110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14091e+04    6.00154e+04    4.14592e+04    3.75043e+03   -9.11869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82622e+04    3.79658e+05    9.49861e+05   -5.81604e+04   -7.30972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08933e+04   -5.86169e+06    1.18068e+06   -4.68101e+06   -4.66764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12422e+02   -2.11101e+02    6.17690e+00    4.78875e-06

           Step           Time
          60000      120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17441e+04    6.00103e+04    4.13355e+04    3.66404e+03   -9.09023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82711e+04    3.79298e+05    9.47820e+05   -5.81226e+04   -7.30587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12332e+04   -5.85971e+06    1.18054e+06   -4.67917e+06   -4.66762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12386e+02   -2.10827e+02   -3.48104e+01    4.81166e-06

           Step           Time
          65000      130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20578e+04    6.01695e+04    4.14079e+04    3.63670e+03   -9.18039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83656e+04    3.79205e+05    9.43944e+05   -5.82278e+04   -7.30094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12536e+04   -5.85831e+06    1.18598e+06   -4.67233e+06   -4.66755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13825e+02   -2.11590e+02   -4.70194e+01    4.79768e-06

           Step           Time
          70000      140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16872e+04    6.04964e+04    4.16519e+04    3.75554e+03   -9.02054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84199e+04    3.79479e+05    9.46780e+05   -5.81558e+04   -7.30056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14218e+04   -5.85405e+06    1.18251e+06   -4.67154e+06   -4.66744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12907e+02   -2.11068e+02    4.03954e+01    4.82441e-06

           Step           Time
          75000      150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22068e+04    6.06688e+04    4.14813e+04    3.64207e+03   -9.40818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81198e+04    3.79435e+05    9.51968e+05   -5.82154e+04   -7.31173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12298e+04   -5.86060e+06    1.18453e+06   -4.67608e+06   -4.66731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13440e+02   -2.11500e+02    5.62812e+01    4.82086e-06

           Step           Time
          80000      160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18159e+04    5.99360e+04    4.14774e+04    3.53123e+03   -9.27430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84068e+04    3.80009e+05    9.48675e+05   -5.81213e+04   -7.30433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12777e+04   -5.85659e+06    1.18189e+06   -4.67470e+06   -4.66730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12744e+02   -2.10818e+02    1.46072e+01    4.84162e-06

           Step           Time
          85000      170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15973e+04    6.05680e+04    4.16222e+04    3.77737e+03   -9.38435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84253e+04    3.78839e+05    9.44630e+05   -5.81501e+04   -7.30127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13791e+04   -5.85797e+06    1.18395e+06   -4.67402e+06   -4.66711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13287e+02   -2.11027e+02   -5.42073e+01    4.81504e-06

           Step           Time
          90000      180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17661e+04    6.08331e+04    4.13462e+04    3.67451e+03   -9.14982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83272e+04    3.78522e+05    9.48729e+05   -5.81910e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12931e+04   -5.85717e+06    1.18320e+06   -4.67396e+06   -4.66703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13090e+02   -2.11323e+02    1.42630e+01    4.88177e-06

           Step           Time
          95000      190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20226e+04    6.07374e+04    4.15722e+04    3.71763e+03   -9.26387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81167e+04    3.79482e+05    9.45681e+05   -5.80916e+04   -7.29619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11667e+04   -5.85105e+06    1.18058e+06   -4.67047e+06   -4.66688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12396e+02   -2.10603e+02   -7.33825e+00    4.84577e-06

           Step           Time
         100000      200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20594e+04    6.12711e+04    4.14728e+04    3.85134e+03   -9.36319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83753e+04    3.79289e+05    9.44803e+05   -5.81498e+04   -7.30187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12017e+04   -5.85706e+06    1.18213e+06   -4.67493e+06   -4.66680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.11024e+02   -4.15376e+01    4.84755e-06

           Step           Time
         105000      210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17132e+04    6.04793e+04    4.15268e+04    3.46742e+03   -9.22218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82311e+04    3.78961e+05    9.48789e+05   -5.81749e+04   -7.30982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12241e+04   -5.86283e+06    1.18317e+06   -4.67966e+06   -4.66678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13082e+02   -2.11206e+02   -2.81628e+00    4.85229e-06

           Step           Time
         110000      220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16882e+04    6.04130e+04    4.16955e+04    3.68907e+03   -9.31717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81747e+04    3.79378e+05    9.44494e+05   -5.81878e+04   -7.30098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13360e+04   -5.85762e+06    1.18395e+06   -4.67367e+06   -4.66668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.11300e+02    8.41670e-01    4.80196e-06

           Step           Time
         115000      230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14134e+04    6.05868e+04    4.11577e+04    3.55242e+03   -9.31725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84518e+04    3.79931e+05    9.47742e+05   -5.81897e+04   -7.30749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09550e+04   -5.86121e+06    1.18230e+06   -4.67891e+06   -4.66660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12851e+02   -2.11313e+02    2.57681e+01    4.79010e-06

           Step           Time
         120000      240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19185e+04    6.01120e+04    4.17901e+04    3.79480e+03   -9.54705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85034e+04    3.79588e+05    9.47985e+05   -5.82122e+04   -7.30816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10647e+04   -5.86116e+06    1.18207e+06   -4.67909e+06   -4.66640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.11477e+02    2.23919e+01    4.82487e-06

           Step           Time
         125000      250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18255e+04    6.15902e+04    4.10151e+04    3.65389e+03   -9.31268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83101e+04    3.79221e+05    9.46177e+05   -5.81656e+04   -7.30109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13332e+04   -5.85545e+06    1.18405e+06   -4.67140e+06   -4.66636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.11139e+02   -1.11815e+01    4.82761e-06

           Step           Time
         130000      260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15174e+04    6.03549e+04    4.13606e+04    3.86894e+03   -9.44419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81888e+04    3.79748e+05    9.48375e+05   -5.81874e+04   -7.30735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11488e+04   -5.86042e+06    1.17923e+06   -4.68119e+06   -4.66624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12039e+02   -2.11297e+02    1.57629e+01    4.82634e-06

           Step           Time
         135000      270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18676e+04    6.10292e+04    4.14506e+04    3.81723e+03   -9.34517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81531e+04    3.79064e+05    9.41153e+05   -5.81251e+04   -7.29289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13023e+04   -5.85252e+06    1.18320e+06   -4.66932e+06   -4.66611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13090e+02   -2.10846e+02   -7.07218e+01    4.82847e-06

           Step           Time
         140000      280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19127e+04    6.04411e+04    4.11269e+04    3.71293e+03   -9.18290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83744e+04    3.79364e+05    9.47401e+05   -5.81784e+04   -7.30127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14111e+04   -5.85489e+06    1.17953e+06   -4.67536e+06   -4.66598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12118e+02   -2.11232e+02    2.23466e+01    4.83009e-06

           Step           Time
         145000      290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15445e+04    5.99872e+04    4.15801e+04    3.68923e+03   -9.37771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86563e+04    3.79646e+05    9.41718e+05   -5.81624e+04   -7.29379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12580e+04   -5.85325e+06    1.18149e+06   -4.67177e+06   -4.66600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.11116e+02   -2.04061e+00    4.79315e-06

           Step           Time
         150000      300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13507e+04    6.05393e+04    4.12785e+04    3.70399e+03   -9.37272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83802e+04    3.79449e+05    9.49716e+05   -5.80635e+04   -7.30384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12964e+04   -5.85556e+06    1.18125e+06   -4.67432e+06   -4.66593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12573e+02   -2.10399e+02    3.78899e+01    4.80319e-06

           Step           Time
         155000      310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18338e+04    6.04652e+04    4.12843e+04    3.72938e+03   -9.25642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82465e+04    3.78569e+05    9.46289e+05   -5.81156e+04   -7.30300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15604e+04   -5.85839e+06    1.18147e+06   -4.67692e+06   -4.66586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12632e+02   -2.10777e+02   -4.89919e+01    4.68999e-06

           Step           Time
         160000      320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16059e+04    5.98988e+04    4.17451e+04    3.62129e+03   -9.19219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83299e+04    3.79764e+05    9.48214e+05   -5.80931e+04   -7.30482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15498e+04   -5.85738e+06    1.18364e+06   -4.67374e+06   -4.66573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.10614e+02    2.02858e+01    4.77232e-06

           Step           Time
         165000      330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15363e+04    6.02129e+04    4.11190e+04    3.71440e+03   -9.44497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82112e+04    3.80010e+05    9.45705e+05   -5.80941e+04   -7.30492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08999e+04   -5.86105e+06    1.17971e+06   -4.68134e+06   -4.66561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12165e+02   -2.10620e+02   -5.76818e+01    4.80048e-06

           Step           Time
         170000      340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18994e+04    6.07578e+04    4.16868e+04    3.76571e+03   -9.21275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83220e+04    3.79924e+05    9.43811e+05   -5.80484e+04   -7.29611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10501e+04   -5.85216e+06    1.18370e+06   -4.66845e+06   -4.66552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13223e+02   -2.10290e+02   -5.78091e+01    4.82372e-06

           Step           Time
         175000      350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15143e+04    6.04632e+04    4.14188e+04    3.63928e+03   -9.21435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83524e+04    3.79118e+05    9.50776e+05   -5.82097e+04   -7.31173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08392e+04   -5.86304e+06    1.18082e+06   -4.68221e+06   -4.66542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12460e+02   -2.11459e+02    1.84353e+01    4.80873e-06

           Step           Time
         180000      360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18987e+04    5.99516e+04    4.11422e+04    3.60321e+03   -9.19068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81979e+04    3.79550e+05    9.47624e+05   -5.81849e+04   -7.30282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12208e+04   -5.85701e+06    1.18497e+06   -4.67204e+06   -4.66545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13557e+02   -2.11279e+02    2.00406e+01    4.90791e-06

Writing checkpoint, step 181800 at Mon Sep  9 22:20:34 2024


           Step           Time
         185000      370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17810e+04    6.06604e+04    4.11639e+04    3.70829e+03   -9.43479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81082e+04    3.79403e+05    9.51353e+05   -5.82389e+04   -7.30794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09247e+04   -5.85851e+06    1.18100e+06   -4.67752e+06   -4.66532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12506e+02   -2.11671e+02    7.92523e+01    4.71510e-06

           Step           Time
         190000      380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14130e+04    6.02049e+04    4.13523e+04    3.73599e+03   -9.32744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81333e+04    3.79134e+05    9.47249e+05   -5.81465e+04   -7.30629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11410e+04   -5.86140e+06    1.18129e+06   -4.68011e+06   -4.66517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12584e+02   -2.11000e+02   -3.21013e+01    4.74187e-06

           Step           Time
         195000      390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15733e+04    6.02192e+04    4.14049e+04    3.65961e+03   -9.42647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83017e+04    3.80004e+05    9.49011e+05   -5.81689e+04   -7.30365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10702e+04   -5.85600e+06    1.18378e+06   -4.67222e+06   -4.66512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.11163e+02    3.92599e+01    4.71537e-06

           Step           Time
         200000      400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12679e+04    6.08563e+04    4.14374e+04    3.74358e+03   -9.32952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82416e+04    3.78988e+05    9.46929e+05   -5.80595e+04   -7.30049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15782e+04   -5.85483e+06    1.18243e+06   -4.67240e+06   -4.66499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12885e+02   -2.10370e+02   -2.74624e+00    4.76032e-06

           Step           Time
         205000      410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17808e+04    6.10999e+04    4.14945e+04    3.90030e+03   -9.36427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81962e+04    3.79468e+05    9.47682e+05   -5.82321e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10402e+04   -5.85830e+06    1.18338e+06   -4.67492e+06   -4.66487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13136e+02   -2.11621e+02   -1.87606e+01    4.78877e-06

           Step           Time
         210000      420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15622e+04    6.03451e+04    4.09042e+04    3.61683e+03   -9.31130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83618e+04    3.79432e+05    9.45582e+05   -5.80987e+04   -7.29585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11819e+04   -5.85228e+06    1.18780e+06   -4.66448e+06   -4.66490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14307e+02   -2.10654e+02   -1.24604e+01    4.76059e-06

           Step           Time
         215000      430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15913e+04    6.08520e+04    4.11061e+04    3.66147e+03   -9.39306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83273e+04    3.79136e+05    9.45161e+05   -5.81715e+04   -7.29892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10167e+04   -5.85563e+06    1.18225e+06   -4.67338e+06   -4.66475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.11182e+02   -1.25237e+00    4.74835e-06

           Step           Time
         220000      440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12375e+04    5.99891e+04    4.10801e+04    3.66419e+03   -9.40017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83321e+04    3.79716e+05    9.51820e+05   -5.82215e+04   -7.31299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13148e+04   -5.86346e+06    1.18192e+06   -4.68154e+06   -4.66475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12750e+02   -2.11544e+02    7.47459e+01    4.76521e-06

           Step           Time
         225000      450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15111e+04    6.03753e+04    4.13409e+04    3.78942e+03   -9.24521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80176e+04    3.78701e+05    9.48251e+05   -5.81688e+04   -7.30484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09899e+04   -5.85928e+06    1.18351e+06   -4.67577e+06   -4.66461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13172e+02   -2.11162e+02   -1.65175e+01    4.79751e-06

           Step           Time
         230000      460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17952e+04    6.06557e+04    4.11910e+04    3.78416e+03   -9.51402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82686e+04    3.79823e+05    9.47485e+05   -5.81820e+04   -7.30179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14598e+04   -5.85502e+06    1.18576e+06   -4.66927e+06   -4.66448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13767e+02   -2.11258e+02    1.92494e+01    4.85345e-06

           Step           Time
         235000      470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20059e+04    6.04538e+04    4.11827e+04    3.72004e+03   -9.45067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84064e+04    3.78726e+05    9.46529e+05   -5.80848e+04   -7.29983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14656e+04   -5.85488e+06    1.18587e+06   -4.66900e+06   -4.66442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13797e+02   -2.10553e+02   -5.32568e+00    4.86186e-06

           Step           Time
         240000      480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19250e+04    6.10146e+04    4.09863e+04    3.67662e+03   -9.31513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80439e+04    3.78664e+05    9.49597e+05   -5.81696e+04   -7.30758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09434e+04   -5.86022e+06    1.18159e+06   -4.67863e+06   -4.66437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12663e+02   -2.11168e+02   -6.53486e+00    4.86774e-06

           Step           Time
         245000      490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16514e+04    6.01651e+04    4.10455e+04    3.63391e+03   -9.20816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83865e+04    3.78997e+05    9.45339e+05   -5.80855e+04   -7.30122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13780e+04   -5.85792e+06    1.18295e+06   -4.67497e+06   -4.66420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.10558e+02   -3.70672e+01    4.85692e-06

           Step           Time
         250000      500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20200e+04    6.05279e+04    4.11342e+04    3.84096e+03   -9.32135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82769e+04    3.80222e+05    9.42726e+05   -5.81041e+04   -7.29473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13800e+04   -5.85203e+06    1.18047e+06   -4.67156e+06   -4.66410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12367e+02   -2.10693e+02   -4.91692e+01    4.77915e-06

           Step           Time
         255000      510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20523e+04    6.04671e+04    4.12797e+04    3.54321e+03   -9.54143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83076e+04    3.79252e+05    9.46384e+05   -5.81036e+04   -7.30361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13410e+04   -5.85863e+06    1.18100e+06   -4.67763e+06   -4.66397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12506e+02   -2.10689e+02   -6.40625e+01    4.82982e-06

           Step           Time
         260000      520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18215e+04    6.07158e+04    4.17457e+04    3.66246e+03   -9.33197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82646e+04    3.78376e+05    9.50735e+05   -5.82038e+04   -7.31081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13178e+04   -5.86170e+06    1.18285e+06   -4.67885e+06   -4.66391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.11416e+02    2.45940e+01    4.76894e-06

           Step           Time
         265000      530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18563e+04    6.09735e+04    4.14351e+04    3.74204e+03   -9.41795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82523e+04    3.79077e+05    9.47865e+05   -5.81708e+04   -7.30516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11917e+04   -5.85836e+06    1.18456e+06   -4.67380e+06   -4.66386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13449e+02   -2.11177e+02    1.60435e+01    4.76852e-06

           Step           Time
         270000      540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17158e+04    5.94091e+04    4.13621e+04    3.73801e+03   -9.39391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82598e+04    3.79219e+05    9.46236e+05   -5.81019e+04   -7.30111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09472e+04   -5.85772e+06    1.18397e+06   -4.67375e+06   -4.66386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.10677e+02   -1.86989e+01    4.76469e-06

           Step           Time
         275000      550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14632e+04    5.99376e+04    4.13591e+04    3.74005e+03   -9.31470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83513e+04    3.79678e+05    9.45847e+05   -5.81213e+04   -7.30104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13396e+04   -5.85676e+06    1.18558e+06   -4.67118e+06   -4.66381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13720e+02   -2.10818e+02   -2.63661e+01    4.81479e-06

           Step           Time
         280000      560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19612e+04    6.05660e+04    4.10943e+04    3.80751e+03   -9.47710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81266e+04    3.78352e+05    9.44860e+05   -5.81180e+04   -7.29912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15037e+04   -5.85645e+06    1.18246e+06   -4.67398e+06   -4.66368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.10794e+02   -2.50307e+01    4.77169e-06

           Step           Time
         285000      570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16571e+04    6.05015e+04    4.11896e+04    3.64510e+03   -9.33052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82889e+04    3.79633e+05    9.48002e+05   -5.81841e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15263e+04   -5.85886e+06    1.18300e+06   -4.67586e+06   -4.66352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.11273e+02    1.46426e+01    4.77907e-06

           Step           Time
         290000      580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18498e+04    6.01416e+04    4.11872e+04    3.56836e+03   -9.24282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82572e+04    3.79005e+05    9.44756e+05   -5.81138e+04   -7.30242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13470e+04   -5.85967e+06    1.18160e+06   -4.67807e+06   -4.66350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12665e+02   -2.10764e+02   -7.25319e+01    4.74344e-06

           Step           Time
         295000      590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13121e+04    6.04663e+04    4.10783e+04    3.73248e+03   -9.07713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84220e+04    3.79249e+05    9.48008e+05   -5.81532e+04   -7.30443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07918e+04   -5.85860e+06    1.18197e+06   -4.67663e+06   -4.66342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12763e+02   -2.11049e+02    6.31809e+01    4.75634e-06

           Step           Time
         300000      600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12565e+04    6.02510e+04    4.12397e+04    3.70700e+03   -9.21564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82867e+04    3.78701e+05    9.43762e+05   -5.81583e+04   -7.30314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08029e+04   -5.86251e+06    1.18047e+06   -4.68204e+06   -4.66332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12367e+02   -2.11086e+02   -1.92092e+01    4.84129e-06

           Step           Time
         305000      610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16139e+04    6.08235e+04    4.13466e+04    3.72972e+03   -9.49415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81894e+04    3.78801e+05    9.50265e+05   -5.81100e+04   -7.30684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13612e+04   -5.85832e+06    1.18195e+06   -4.67636e+06   -4.66314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12759e+02   -2.10736e+02   -1.20257e+01    4.77263e-06

           Step           Time
         310000      620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16831e+04    6.01897e+04    4.11509e+04    3.60181e+03   -9.47548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82541e+04    3.79701e+05    9.45151e+05   -5.81387e+04   -7.30456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13666e+04   -5.86108e+06    1.18262e+06   -4.67846e+06   -4.66312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.10944e+02   -1.92665e+01    4.79340e-06

           Step           Time
         315000      630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15595e+04    6.00596e+04    4.12622e+04    3.75780e+03   -9.38047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83277e+04    3.79646e+05    9.50168e+05   -5.82034e+04   -7.31193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07168e+04   -5.86402e+06    1.18119e+06   -4.68282e+06   -4.66300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12559e+02   -2.11413e+02    8.44322e+00    4.75721e-06

           Step           Time
         320000      640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15341e+04    6.06233e+04    4.12537e+04    3.66251e+03   -9.33590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82467e+04    3.79095e+05    9.48257e+05   -5.80879e+04   -7.30376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13017e+04   -5.85721e+06    1.18216e+06   -4.67506e+06   -4.66285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12814e+02   -2.10576e+02   -2.31246e+01    4.87913e-06

           Step           Time
         325000      650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20296e+04    6.00065e+04    4.12140e+04    3.73532e+03   -9.48016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82582e+04    3.79254e+05    9.43287e+05   -5.80969e+04   -7.29677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11455e+04   -5.85542e+06    1.17770e+06   -4.67772e+06   -4.66272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11634e+02   -2.10641e+02   -4.98172e+01    4.86305e-06

           Step           Time
         330000      660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15641e+04    6.06104e+04    4.15532e+04    3.65147e+03   -9.32361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82989e+04    3.79430e+05    9.50729e+05   -5.82123e+04   -7.30963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11810e+04   -5.86015e+06    1.18448e+06   -4.67566e+06   -4.66269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13429e+02   -2.11478e+02    5.37740e+01    4.92833e-06

           Step           Time
         335000      670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19225e+04    6.07304e+04    4.13253e+04    3.87487e+03   -9.40760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81712e+04    3.78505e+05    9.51159e+05   -5.81365e+04   -7.30806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10634e+04   -5.85886e+06    1.18384e+06   -4.67501e+06   -4.66257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13260e+02   -2.10928e+02    1.94155e+01    4.78557e-06

           Step           Time
         340000      680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14560e+04    6.00155e+04    4.15590e+04    3.53406e+03   -9.32045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84082e+04    3.79889e+05    9.45745e+05   -5.81082e+04   -7.30151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10588e+04   -5.85727e+06    1.18398e+06   -4.67330e+06   -4.66257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13295e+02   -2.10723e+02   -1.48122e-01    4.82684e-06

           Step           Time
         345000      690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17512e+04    5.99006e+04    4.12800e+04    3.68133e+03   -9.34537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83254e+04    3.79744e+05    9.47814e+05   -5.81224e+04   -7.30167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11202e+04   -5.85552e+06    1.18241e+06   -4.67311e+06   -4.66241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12880e+02   -2.10826e+02    8.76682e+00    4.79411e-06

           Step           Time
         350000      700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17951e+04    6.01584e+04    4.13574e+04    3.75682e+03   -9.38231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84204e+04    3.78317e+05    9.49554e+05   -5.81680e+04   -7.30703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14152e+04   -5.85981e+06    1.18513e+06   -4.67468e+06   -4.66237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13601e+02   -2.11156e+02    1.83806e+01    4.88836e-06

           Step           Time
         355000      710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18128e+04    6.05243e+04    4.13242e+04    3.59028e+03   -9.33986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81434e+04    3.79003e+05    9.42860e+05   -5.81198e+04   -7.29598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13989e+04   -5.85478e+06    1.18432e+06   -4.67046e+06   -4.66231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13386e+02   -2.10807e+02   -5.28710e+01    4.80033e-06

Writing checkpoint, step 355700 at Mon Sep  9 22:35:34 2024


           Step           Time
         360000      720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18469e+04    6.04291e+04    4.16120e+04    3.67138e+03   -9.37949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85073e+04    3.79008e+05    9.48918e+05   -5.81967e+04   -7.30757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12451e+04   -5.85991e+06    1.18315e+06   -4.67675e+06   -4.66217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.11364e+02    4.59018e+01    4.77274e-06

           Step           Time
         365000      730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15581e+04    6.04804e+04    4.11020e+04    3.75956e+03   -9.27639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82919e+04    3.79529e+05    9.53441e+05   -5.82057e+04   -7.31255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10062e+04   -5.86087e+06    1.18440e+06   -4.67647e+06   -4.66208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13406e+02   -2.11430e+02    6.92095e+01    4.83763e-06

           Step           Time
         370000      740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16960e+04    6.04184e+04    4.14553e+04    3.68033e+03   -9.46997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84644e+04    3.78735e+05    9.44839e+05   -5.81395e+04   -7.30376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08096e+04   -5.86127e+06    1.18353e+06   -4.67773e+06   -4.66203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.10950e+02   -1.04530e+01    4.80100e-06

           Step           Time
         375000      750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20173e+04    6.10111e+04    4.14662e+04    3.71939e+03   -9.38189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81917e+04    3.78465e+05    9.45740e+05   -5.82341e+04   -7.30186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08627e+04   -5.85800e+06    1.18380e+06   -4.67420e+06   -4.66180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.11636e+02   -2.29093e+01    4.83879e-06

           Step           Time
         380000      760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16573e+04    6.00889e+04    4.13053e+04    3.67735e+03   -9.55408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82177e+04    3.79425e+05    9.43495e+05   -5.80989e+04   -7.29633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12226e+04   -5.85489e+06    1.18139e+06   -4.67350e+06   -4.66184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12610e+02   -2.10655e+02   -4.66556e+01    4.79956e-06

           Step           Time
         385000      770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15192e+04    6.02988e+04    4.11364e+04    3.81293e+03   -9.39002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83011e+04    3.79195e+05    9.49374e+05   -5.82008e+04   -7.30101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12092e+04   -5.85375e+06    1.18344e+06   -4.67031e+06   -4.66166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.11394e+02    5.54040e+01    4.80019e-06

           Step           Time
         390000      780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15655e+04    6.01867e+04    4.15730e+04    3.64191e+03   -9.29534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79873e+04    3.79168e+05    9.44272e+05   -5.81769e+04   -7.30288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13352e+04   -5.86062e+06    1.18409e+06   -4.67653e+06   -4.66164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13325e+02   -2.11221e+02   -5.46840e+01    4.88896e-06

           Step           Time
         395000      790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19754e+04    6.01969e+04    4.17159e+04    3.55592e+03   -9.51795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81582e+04    3.79365e+05    9.47765e+05   -5.81198e+04   -7.30604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12544e+04   -5.85969e+06    1.18340e+06   -4.67629e+06   -4.66153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13142e+02   -2.10807e+02   -1.00763e+01    4.78089e-06

           Step           Time
         400000      800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15244e+04    6.02941e+04    4.09944e+04    3.56491e+03   -9.42559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84419e+04    3.79029e+05    9.45100e+05   -5.80975e+04   -7.30356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07760e+04   -5.86136e+06    1.18080e+06   -4.68056e+06   -4.66142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12455e+02   -2.10645e+02   -5.52097e+01    4.76632e-06

           Step           Time
         405000      810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22045e+04    6.03358e+04    4.14059e+04    3.63073e+03   -9.39767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80196e+04    3.78463e+05    9.47374e+05   -5.81824e+04   -7.30621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12198e+04   -5.86114e+06    1.18429e+06   -4.67685e+06   -4.66135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.11260e+02   -3.57009e+01    4.79850e-06

           Step           Time
         410000      820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19715e+04    6.01694e+04    4.10654e+04    3.86483e+03   -9.42790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84328e+04    3.78752e+05    9.44178e+05   -5.81202e+04   -7.30018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13604e+04   -5.85793e+06    1.18258e+06   -4.67535e+06   -4.66124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.10809e+02   -3.43547e+01    4.87562e-06

           Step           Time
         415000      830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19444e+04    6.02726e+04    4.16097e+04    3.72060e+03   -9.45306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83107e+04    3.78868e+05    9.50377e+05   -5.81978e+04   -7.30401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15586e+04   -5.85500e+06    1.18364e+06   -4.67136e+06   -4.66105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13207e+02   -2.11372e+02    4.68705e+01    4.82264e-06

           Step           Time
         420000      840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20031e+04    6.08086e+04    4.08906e+04    3.66143e+03   -9.52643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83860e+04    3.78580e+05    9.44367e+05   -5.81351e+04   -7.29802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11546e+04   -5.85583e+06    1.18482e+06   -4.67100e+06   -4.66106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13519e+02   -2.10918e+02   -4.06285e+00    4.78413e-06

           Step           Time
         425000      850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18759e+04    6.00955e+04    4.07918e+04    3.67214e+03   -9.39823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83977e+04    3.79038e+05    9.48149e+05   -5.82185e+04   -7.30577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09585e+04   -5.86041e+06    1.18448e+06   -4.67593e+06   -4.66092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13429e+02   -2.11523e+02    3.07414e+01    4.72531e-06

           Step           Time
         430000      860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17737e+04    6.00253e+04    4.13254e+04    3.55186e+03   -9.39513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81729e+04    3.78804e+05    9.51654e+05   -5.80854e+04   -7.30974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11393e+04   -5.86077e+06    1.18109e+06   -4.67969e+06   -4.66093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12530e+02   -2.10557e+02    2.61947e+01    4.74039e-06

           Step           Time
         435000      870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17437e+04    6.03198e+04    4.15507e+04    3.64294e+03   -9.43371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85016e+04    3.79124e+05    9.49400e+05   -5.81769e+04   -7.30510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11804e+04   -5.85725e+06    1.18182e+06   -4.67542e+06   -4.66076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12726e+02   -2.11221e+02    4.33053e+01    4.76134e-06

           Step           Time
         440000      880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20132e+04    6.03242e+04    4.13586e+04    3.58552e+03   -9.48698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81140e+04    3.78719e+05    9.46837e+05   -5.81477e+04   -7.30399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11190e+04   -5.85956e+06    1.17932e+06   -4.68024e+06   -4.66068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12063e+02   -2.11009e+02   -2.80173e+01    4.86786e-06

           Step           Time
         445000      890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18718e+04    6.01725e+04    4.12713e+04    3.73649e+03   -9.63083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83717e+04    3.78460e+05    9.45459e+05   -5.81124e+04   -7.30189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10917e+04   -5.85920e+06    1.18279e+06   -4.67641e+06   -4.66068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12981e+02   -2.10753e+02   -1.59879e+01    4.80634e-06

           Step           Time
         450000      900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17952e+04    5.98886e+04    4.14521e+04    3.61885e+03   -9.61962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83331e+04    3.79398e+05    9.47539e+05   -5.81810e+04   -7.30340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14108e+04   -5.85776e+06    1.18181e+06   -4.67596e+06   -4.66056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12720e+02   -2.11250e+02    2.37468e+01    4.83115e-06

           Step           Time
         455000      910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15995e+04    5.96331e+04    4.17338e+04    3.79681e+03   -9.49481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85537e+04    3.79989e+05    9.52718e+05   -5.81338e+04   -7.31138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12743e+04   -5.85971e+06    1.18387e+06   -4.67583e+06   -4.66046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.10909e+02    5.56062e+01    4.84591e-06

           Step           Time
         460000      920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18293e+04    6.06566e+04    4.14388e+04    3.81193e+03   -9.60158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81913e+04    3.78595e+05    9.44219e+05   -5.81566e+04   -7.30156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11921e+04   -5.85938e+06    1.18280e+06   -4.67658e+06   -4.66044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12985e+02   -2.11074e+02   -5.18824e+01    4.78981e-06

           Step           Time
         465000      930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17359e+04    6.01877e+04    4.13317e+04    3.71685e+03   -9.64383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81112e+04    3.79238e+05    9.44839e+05   -5.81057e+04   -7.30314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09125e+04   -5.86082e+06    1.18324e+06   -4.67758e+06   -4.66034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.10705e+02   -5.76652e+01    4.77470e-06

           Step           Time
         470000      940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14155e+04    6.09439e+04    4.12273e+04    3.60161e+03   -9.45063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80139e+04    3.79748e+05    9.52513e+05   -5.82607e+04   -7.31423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11129e+04   -5.86336e+06    1.17928e+06   -4.68408e+06   -4.66017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12053e+02   -2.11829e+02    6.17679e+01    4.88368e-06

           Step           Time
         475000      950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16217e+04    5.99928e+04    4.13195e+04    3.58027e+03   -9.52560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85182e+04    3.79738e+05    9.47063e+05   -5.80414e+04   -7.30336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12707e+04   -5.85783e+06    1.18498e+06   -4.67284e+06   -4.66015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13561e+02   -2.10239e+02   -3.89863e+01    4.75128e-06

           Step           Time
         480000      960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16644e+04    6.01460e+04    4.14398e+04    3.74198e+03   -9.62048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83270e+04    3.79336e+05    9.46043e+05   -5.81180e+04   -7.29973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11526e+04   -5.85562e+06    1.18129e+06   -4.67433e+06   -4.66003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12584e+02   -2.10794e+02    1.29371e+01    4.88333e-06

           Step           Time
         485000      970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17228e+04    6.00494e+04    4.15465e+04    3.55784e+03   -9.33263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82822e+04    3.79436e+05    9.51302e+05   -5.81404e+04   -7.30744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11808e+04   -5.85783e+06    1.18298e+06   -4.67485e+06   -4.65997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.10956e+02    8.12729e+01    4.76507e-06

           Step           Time
         490000      980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12280e+04    5.90407e+04    4.16272e+04    3.64016e+03   -9.57136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82307e+04    3.80246e+05    9.48537e+05   -5.81691e+04   -7.30443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13005e+04   -5.85832e+06    1.17977e+06   -4.67854e+06   -4.65996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12183e+02   -2.11164e+02    4.28442e+01    4.79085e-06

           Step           Time
         495000      990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19053e+04    6.01360e+04    4.12062e+04    3.65726e+03   -9.56414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82332e+04    3.79039e+05    9.41114e+05   -5.81777e+04   -7.30020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09692e+04   -5.86169e+06    1.18329e+06   -4.67840e+06   -4.65973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13113e+02   -2.11227e+02   -6.94009e+01    4.72975e-06

           Step           Time
         500000     1000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23300e+04    6.05935e+04    4.12952e+04    3.65566e+03   -9.55162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83184e+04    3.79017e+05    9.51078e+05   -5.81172e+04   -7.30435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10528e+04   -5.85468e+06    1.18387e+06   -4.67081e+06   -4.65971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13267e+02   -2.10788e+02    3.70263e+01    4.81139e-06

           Step           Time
         505000     1010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17222e+04    6.02941e+04    4.13626e+04    3.69178e+03   -9.48301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79535e+04    3.79211e+05    9.50035e+05   -5.82154e+04   -7.31019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09009e+04   -5.86271e+06    1.18371e+06   -4.67901e+06   -4.65963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13224e+02   -2.11500e+02    2.05025e+00    4.73059e-06

           Step           Time
         510000     1020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13768e+04    6.12528e+04    4.13276e+04    3.68301e+03   -9.65506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83476e+04    3.79785e+05    9.47498e+05   -5.81814e+04   -7.30303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13284e+04   -5.85626e+06    1.18599e+06   -4.67028e+06   -4.65951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13827e+02   -2.11254e+02    5.32653e+01    4.85500e-06

           Step           Time
         515000     1030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14532e+04    5.99538e+04    4.10156e+04    3.63336e+03   -9.58505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83105e+04    3.79138e+05    9.45602e+05   -5.81353e+04   -7.30067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14905e+04   -5.85779e+06    1.18202e+06   -4.67577e+06   -4.65950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.10919e+02    7.46592e+00    4.76578e-06

           Step           Time
         520000     1040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13301e+04    6.03824e+04    4.13093e+04    3.81570e+03   -9.39823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82482e+04    3.79181e+05    9.50830e+05   -5.80280e+04   -7.30376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14985e+04   -5.85459e+06    1.18111e+06   -4.67348e+06   -4.65930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12537e+02   -2.10143e+02    4.40907e+01    4.83114e-06

           Step           Time
         525000     1050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14451e+04    5.93520e+04    4.12293e+04    3.77637e+03   -9.45093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83224e+04    3.79809e+05    9.45388e+05   -5.81276e+04   -7.30550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07765e+04   -5.86298e+06    1.18214e+06   -4.68084e+06   -4.65932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.10863e+02   -6.71019e+01    4.75177e-06

Writing checkpoint, step 525300 at Mon Sep  9 22:50:34 2024


           Step           Time
         530000     1060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17894e+04    6.01797e+04    4.10816e+04    3.69623e+03   -9.36868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82233e+04    3.78352e+05    9.50108e+05   -5.82120e+04   -7.30407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10788e+04   -5.85714e+06    1.18351e+06   -4.67363e+06   -4.65927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13171e+02   -2.11476e+02    8.33843e+01    4.78583e-06

           Step           Time
         535000     1070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19645e+04    6.04105e+04    4.14656e+04    3.59685e+03   -9.55829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83612e+04    3.78440e+05    9.45798e+05   -5.81889e+04   -7.30452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13664e+04   -5.86086e+06    1.18243e+06   -4.67843e+06   -4.65908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12886e+02   -2.11308e+02    5.59870e+00    4.80793e-06

           Step           Time
         540000     1080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14731e+04    6.03696e+04    4.10278e+04    3.61086e+03   -9.51175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83343e+04    3.79227e+05    9.52245e+05   -5.81571e+04   -7.30481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10658e+04   -5.85513e+06    1.18443e+06   -4.67069e+06   -4.65904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.11077e+02    1.08131e+02    4.83406e-06

           Step           Time
         545000     1090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17421e+04    5.97850e+04    4.11799e+04    3.68044e+03   -9.36740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84421e+04    3.79459e+05    9.49873e+05   -5.81032e+04   -7.30504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11488e+04   -5.85720e+06    1.18167e+06   -4.67552e+06   -4.65893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12685e+02   -2.10687e+02    1.57239e+01    4.83633e-06

           Step           Time
         550000     1100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18692e+04    6.01939e+04    4.12097e+04    3.63454e+03   -9.43425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83746e+04    3.78800e+05    9.51223e+05   -5.82035e+04   -7.31069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10551e+04   -5.86197e+06    1.18321e+06   -4.67876e+06   -4.65892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.11414e+02    2.48997e+01    4.79383e-06

           Step           Time
         555000     1110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14822e+04    6.10129e+04    4.13256e+04    3.70766e+03   -9.37178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81759e+04    3.78923e+05    9.44937e+05   -5.81817e+04   -7.30003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09337e+04   -5.85709e+06    1.18368e+06   -4.67340e+06   -4.65877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13217e+02   -2.11256e+02   -1.69256e+01    4.77813e-06

           Step           Time
         560000     1120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13389e+04    6.04669e+04    4.10443e+04    3.79194e+03   -9.52653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82244e+04    3.78717e+05    9.46740e+05   -5.81425e+04   -7.30330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12046e+04   -5.85944e+06    1.18179e+06   -4.67765e+06   -4.65866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.10971e+02    2.19690e+01    4.76775e-06

           Step           Time
         565000     1130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14365e+04    6.06871e+04    4.11938e+04    3.84386e+03   -9.58732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83789e+04    3.79503e+05    9.48930e+05   -5.81467e+04   -7.30385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14765e+04   -5.85614e+06    1.18170e+06   -4.67444e+06   -4.65856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.11002e+02    5.76291e+01    4.82033e-06

           Step           Time
         570000     1140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17851e+04    6.04477e+04    4.12981e+04    3.81715e+03   -9.37379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81936e+04    3.78153e+05    9.48480e+05   -5.81400e+04   -7.30612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14751e+04   -5.85999e+06    1.18464e+06   -4.67535e+06   -4.65851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13470e+02   -2.10954e+02    1.49037e+01    4.89925e-06

           Step           Time
         575000     1150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13407e+04    6.15916e+04    4.12036e+04    3.72783e+03   -9.35599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81877e+04    3.79065e+05    9.45740e+05   -5.81938e+04   -7.30132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13278e+04   -5.85668e+06    1.18265e+06   -4.67403e+06   -4.65839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12945e+02   -2.11344e+02    3.91826e+01    4.81772e-06

           Step           Time
         580000     1160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15708e+04    6.02818e+04    4.13600e+04    3.64254e+03   -9.31914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80820e+04    3.79139e+05    9.46739e+05   -5.80933e+04   -7.30196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08109e+04   -5.85774e+06    1.18071e+06   -4.67704e+06   -4.65836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12430e+02   -2.10615e+02   -1.42328e+01    4.81671e-06

           Step           Time
         585000     1170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13755e+04    6.11198e+04    4.10294e+04    3.77295e+03   -9.50055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81798e+04    3.77796e+05    9.46086e+05   -5.80767e+04   -7.29852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12023e+04   -5.85554e+06    1.18238e+06   -4.67316e+06   -4.65825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12872e+02   -2.10495e+02    2.36748e+00    4.81801e-06

           Step           Time
         590000     1180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18924e+04    6.03568e+04    4.13144e+04    3.72531e+03   -9.32976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84573e+04    3.79027e+05    9.43972e+05   -5.80975e+04   -7.29643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15555e+04   -5.85356e+06    1.18754e+06   -4.66601e+06   -4.65812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14239e+02   -2.10645e+02    1.98945e+01    4.83154e-06

           Step           Time
         595000     1190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12931e+04    6.09211e+04    4.08564e+04    3.78136e+03   -9.33264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83718e+04    3.78334e+05    9.44751e+05   -5.81682e+04   -7.30002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13870e+04   -5.85783e+06    1.17906e+06   -4.67877e+06   -4.65802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11995e+02   -2.11157e+02   -2.58959e+01    4.77468e-06

           Step           Time
         600000     1200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18181e+04    6.07401e+04    4.11754e+04    3.58117e+03   -9.46357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79756e+04    3.78168e+05    9.45338e+05   -5.80893e+04   -7.30377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07037e+04   -5.86182e+06    1.18315e+06   -4.67867e+06   -4.65797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.10586e+02   -6.98467e+01    4.81264e-06

           Step           Time
         605000     1210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19782e+04    6.06239e+04    4.09791e+04    3.73679e+03   -9.32453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80176e+04    3.78062e+05    9.51615e+05   -5.81856e+04   -7.31154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09934e+04   -5.86305e+06    1.18460e+06   -4.67845e+06   -4.65782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13459e+02   -2.11284e+02    3.07443e+01    4.73509e-06

           Step           Time
         610000     1220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12891e+04    6.02040e+04    4.08396e+04    3.55798e+03   -9.30369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83803e+04    3.79659e+05    9.44061e+05   -5.82104e+04   -7.30504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09172e+04   -5.86365e+06    1.17982e+06   -4.68383e+06   -4.65779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12195e+02   -2.11464e+02   -3.83974e+01    4.72949e-06

           Step           Time
         615000     1230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14304e+04    6.12434e+04    4.11083e+04    3.56022e+03   -9.42574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80650e+04    3.78190e+05    9.44415e+05   -5.81401e+04   -7.29927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11134e+04   -5.85771e+06    1.18313e+06   -4.67458e+06   -4.65771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13071e+02   -2.10954e+02   -2.19623e+01    4.82338e-06

           Step           Time
         620000     1240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18631e+04    6.03317e+04    4.10434e+04    3.69258e+03   -9.38106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81008e+04    3.78229e+05    9.47184e+05   -5.81682e+04   -7.30199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09334e+04   -5.85816e+06    1.18035e+06   -4.67781e+06   -4.65754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12336e+02   -2.11158e+02    1.17679e+01    4.78996e-06

           Step           Time
         625000     1250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17054e+04    6.02326e+04    4.09570e+04    3.67909e+03   -9.50326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83108e+04    3.78356e+05    9.46606e+05   -5.81214e+04   -7.29994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11619e+04   -5.85656e+06    1.18422e+06   -4.67234e+06   -4.65762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.10819e+02   -1.00194e+01    4.77567e-06

           Step           Time
         630000     1260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18137e+04    6.00707e+04    4.12183e+04    3.56949e+03   -9.45748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82327e+04    3.78365e+05    9.48877e+05   -5.82069e+04   -7.30450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11007e+04   -5.85892e+06    1.18295e+06   -4.67597e+06   -4.65744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13024e+02   -2.11439e+02    5.01819e+01    4.83657e-06

           Step           Time
         635000     1270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13314e+04    6.09125e+04    4.13647e+04    3.80258e+03   -9.27587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82041e+04    3.78090e+05    9.47453e+05   -5.81691e+04   -7.30629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12799e+04   -5.86129e+06    1.17968e+06   -4.68161e+06   -4.65728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12158e+02   -2.11165e+02   -2.00018e+01    4.79014e-06

           Step           Time
         640000     1280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22050e+04    6.04876e+04    4.10706e+04    3.59177e+03   -9.40653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80839e+04    3.78223e+05    9.45160e+05   -5.81715e+04   -7.29984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10712e+04   -5.85753e+06    1.18388e+06   -4.67365e+06   -4.65723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13270e+02   -2.11182e+02   -3.57160e+01    4.81233e-06

           Step           Time
         645000     1290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20277e+04    6.05616e+04    4.15196e+04    3.72407e+03   -9.37490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79642e+04    3.77971e+05    9.48131e+05   -5.80794e+04   -7.30152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13218e+04   -5.85575e+06    1.18277e+06   -4.67298e+06   -4.65723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.10514e+02   -4.65194e+01    4.83019e-06

           Step           Time
         650000     1300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12957e+04    6.01005e+04    4.12599e+04    3.47128e+03   -9.36091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81982e+04    3.77603e+05    9.47041e+05   -5.81175e+04   -7.30541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11811e+04   -5.86274e+06    1.18431e+06   -4.67843e+06   -4.65718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13384e+02   -2.10790e+02   -4.96413e+01    4.78873e-06

           Step           Time
         655000     1310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16506e+04    6.02574e+04    4.11112e+04    3.64957e+03   -9.35894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82545e+04    3.78832e+05    9.46418e+05   -5.80608e+04   -7.30102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12405e+04   -5.85703e+06    1.18188e+06   -4.67515e+06   -4.65707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12741e+02   -2.10380e+02    1.41827e+00    4.84629e-06

           Step           Time
         660000     1320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16815e+04    6.00262e+04    4.14164e+04    3.67279e+03   -9.44152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83514e+04    3.78517e+05    9.46951e+05   -5.81640e+04   -7.30132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13887e+04   -5.85692e+06    1.18140e+06   -4.67552e+06   -4.65699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.11127e+02    3.26226e+01    4.80538e-06

           Step           Time
         665000     1330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14033e+04    6.05613e+04    4.09652e+04    3.59728e+03   -9.53718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81885e+04    3.78877e+05    9.48449e+05   -5.81713e+04   -7.30310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11476e+04   -5.85761e+06    1.18098e+06   -4.67664e+06   -4.65684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12501e+02   -2.11180e+02    2.79757e+01    4.82835e-06

           Step           Time
         670000     1340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15926e+04    5.98171e+04    4.11014e+04    3.66675e+03   -9.50237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84286e+04    3.78644e+05    9.44876e+05   -5.81693e+04   -7.29922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13666e+04   -5.85740e+06    1.18289e+06   -4.67451e+06   -4.65678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.11165e+02    2.94195e+01    4.86113e-06

           Step           Time
         675000     1350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11263e+04    5.99267e+04    4.12286e+04    3.68469e+03   -9.46812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81685e+04    3.78781e+05    9.48477e+05   -5.81002e+04   -7.30858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12953e+04   -5.86346e+06    1.18158e+06   -4.68188e+06   -4.65678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.10665e+02    1.82959e+00    4.80158e-06

           Step           Time
         680000     1360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23122e+04    6.02930e+04    4.09183e+04    3.69625e+03   -9.44940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80247e+04    3.78482e+05    9.49016e+05   -5.81199e+04   -7.30364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11751e+04   -5.85729e+06    1.18006e+06   -4.67723e+06   -4.65659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12259e+02   -2.10808e+02   -3.81814e+01    4.84148e-06

           Step           Time
         685000     1370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17328e+04    6.02632e+04    4.12566e+04    3.72753e+03   -9.33658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81400e+04    3.78085e+05    9.47682e+05   -5.81585e+04   -7.30320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08661e+04   -5.85894e+06    1.18464e+06   -4.67430e+06   -4.65654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13472e+02   -2.11087e+02   -1.19051e+01    4.85178e-06

           Step           Time
         690000     1380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15638e+04    6.03932e+04    4.12835e+04    3.69335e+03   -9.18843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83526e+04    3.78004e+05    9.49558e+05   -5.81327e+04   -7.30321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10859e+04   -5.85660e+06    1.18326e+06   -4.67334e+06   -4.65646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.10900e+02    2.04500e+01    4.75312e-06

Writing checkpoint, step 692700 at Mon Sep  9 23:05:34 2024


           Step           Time
         695000     1390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20368e+04    6.03695e+04    4.10852e+04    3.72538e+03   -9.53972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82361e+04    3.78113e+05    9.47947e+05   -5.81262e+04   -7.30404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07129e+04   -5.85948e+06    1.18312e+06   -4.67636e+06   -4.65639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.10853e+02   -1.80185e+01    4.86340e-06

           Step           Time
         700000     1400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18262e+04    6.05432e+04    4.08553e+04    3.79653e+03   -9.24958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81476e+04    3.78621e+05    9.46478e+05   -5.81434e+04   -7.30082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11081e+04   -5.85683e+06    1.18411e+06   -4.67272e+06   -4.65626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13331e+02   -2.10978e+02    1.19487e+01    4.87745e-06

           Step           Time
         705000     1410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15392e+04    6.08176e+04    4.13273e+04    3.62734e+03   -9.52248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83459e+04    3.77802e+05    9.48180e+05   -5.81695e+04   -7.30424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10866e+04   -5.85920e+06    1.18297e+06   -4.67624e+06   -4.65624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13027e+02   -2.11167e+02    3.75327e+01    4.83081e-06

           Step           Time
         710000     1420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19821e+04    5.98626e+04    4.12318e+04    3.69298e+03   -9.46644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83096e+04    3.79512e+05    9.48868e+05   -5.81326e+04   -7.30786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08266e+04   -5.86117e+06    1.18179e+06   -4.67938e+06   -4.65609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.10899e+02    1.24558e+01    4.74256e-06

           Step           Time
         715000     1430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16458e+04    6.05996e+04    4.13674e+04    3.69621e+03   -9.24315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81606e+04    3.78031e+05    9.52064e+05   -5.82483e+04   -7.30981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12557e+04   -5.86048e+06    1.18306e+06   -4.67743e+06   -4.65606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.11739e+02    8.09283e+01    4.85134e-06

           Step           Time
         720000     1440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15120e+04    6.02729e+04    4.13861e+04    3.70403e+03   -9.30831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80278e+04    3.77491e+05    9.48239e+05   -5.81846e+04   -7.30431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09320e+04   -5.86024e+06    1.18324e+06   -4.67700e+06   -4.65600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.11277e+02   -5.62005e+00    4.82168e-06

           Step           Time
         725000     1450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14652e+04    6.02416e+04    4.12016e+04    3.60816e+03   -9.65990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82960e+04    3.77958e+05    9.44086e+05   -5.80873e+04   -7.29965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10330e+04   -5.85950e+06    1.18165e+06   -4.67786e+06   -4.65597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12678e+02   -2.10571e+02   -5.26662e+01    4.85944e-06

           Step           Time
         730000     1460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15711e+04    6.03522e+04    4.13139e+04    3.73631e+03   -9.53159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83326e+04    3.78368e+05    9.49383e+05   -5.81219e+04   -7.30395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11141e+04   -5.85743e+06    1.18371e+06   -4.67372e+06   -4.65584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13226e+02   -2.10822e+02    6.58979e+01    4.87139e-06

           Step           Time
         735000     1470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10755e+04    6.08901e+04    4.12048e+04    3.55689e+03   -9.53739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80892e+04    3.78270e+05    9.44361e+05   -5.81743e+04   -7.29942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11771e+04   -5.85851e+06    1.18131e+06   -4.67719e+06   -4.65573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12590e+02   -2.11202e+02   -3.04082e+01    4.90842e-06

           Step           Time
         740000     1480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16208e+04    6.10524e+04    4.12627e+04    3.69750e+03   -9.52749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83132e+04    3.77896e+05    9.47441e+05   -5.81819e+04   -7.30534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10637e+04   -5.86070e+06    1.18564e+06   -4.67507e+06   -4.65561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13734e+02   -2.11257e+02    3.03877e+01    4.87100e-06

           Step           Time
         745000     1490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20161e+04    6.04584e+04    4.11320e+04    3.64180e+03   -9.32865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81465e+04    3.77763e+05    9.48052e+05   -5.81241e+04   -7.30533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07245e+04   -5.86085e+06    1.18053e+06   -4.68031e+06   -4.65557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12384e+02   -2.10838e+02   -3.54256e+01    4.79264e-06

           Step           Time
         750000     1500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20564e+04    6.06833e+04    4.10967e+04    3.70863e+03   -9.37469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83136e+04    3.76982e+05    9.46983e+05   -5.81069e+04   -7.30179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13010e+04   -5.85815e+06    1.18478e+06   -4.67337e+06   -4.65551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13507e+02   -2.10713e+02   -2.16324e+01    4.77035e-06

           Step           Time
         755000     1510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18158e+04    6.03125e+04    4.10760e+04    3.61522e+03   -9.30257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82663e+04    3.77568e+05    9.48983e+05   -5.80881e+04   -7.30705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11344e+04   -5.86166e+06    1.18159e+06   -4.68008e+06   -4.65534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12663e+02   -2.10577e+02   -6.40925e+00    4.95951e-06

           Step           Time
         760000     1520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17340e+04    6.03639e+04    4.12229e+04    3.76829e+03   -9.31261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82744e+04    3.78279e+05    9.46577e+05   -5.80887e+04   -7.29854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12024e+04   -5.85452e+06    1.18277e+06   -4.67174e+06   -4.65530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.10582e+02   -1.55471e+01    4.81163e-06

           Step           Time
         765000     1530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17589e+04    6.02395e+04    4.13989e+04    3.78184e+03   -9.49974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84396e+04    3.77059e+05    9.49883e+05   -5.81429e+04   -7.30408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09673e+04   -5.85819e+06    1.18066e+06   -4.67753e+06   -4.65515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12419e+02   -2.10974e+02    3.38930e+01    4.75522e-06

           Step           Time
         770000     1540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19033e+04    6.10519e+04    4.11999e+04    3.66656e+03   -9.44438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83832e+04    3.78151e+05    9.47211e+05   -5.81998e+04   -7.30308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11210e+04   -5.85803e+06    1.18691e+06   -4.67113e+06   -4.65511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14070e+02   -2.11387e+02    2.19310e+01    4.72031e-06

           Step           Time
         775000     1550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16387e+04    6.00200e+04    4.13506e+04    3.65622e+03   -9.42695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81135e+04    3.77381e+05    9.47713e+05   -5.81980e+04   -7.30469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10428e+04   -5.86140e+06    1.18083e+06   -4.68057e+06   -4.65508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12462e+02   -2.11374e+02    1.97679e+01    4.80238e-06

           Step           Time
         780000     1560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18402e+04    5.97044e+04    4.11661e+04    3.76611e+03   -9.47633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81228e+04    3.78575e+05    9.47525e+05   -5.80705e+04   -7.30307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11401e+04   -5.85877e+06    1.18158e+06   -4.67720e+06   -4.65497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.10450e+02   -4.16855e+01    4.83554e-06

           Step           Time
         785000     1570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19316e+04    6.03687e+04    4.13643e+04    3.69275e+03   -9.64110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79825e+04    3.78266e+05    9.53880e+05   -5.81685e+04   -7.30866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10029e+04   -5.85798e+06    1.18104e+06   -4.67695e+06   -4.65485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12517e+02   -2.11160e+02    5.86549e+01    4.76341e-06

           Step           Time
         790000     1580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17092e+04    6.05157e+04    4.14110e+04    3.72668e+03   -9.38067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82620e+04    3.77271e+05    9.51355e+05   -5.81817e+04   -7.30390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10462e+04   -5.85617e+06    1.18113e+06   -4.67504e+06   -4.65483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12541e+02   -2.11255e+02    5.21249e+01    4.83173e-06

           Step           Time
         795000     1590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20787e+04    6.04825e+04    4.11005e+04    3.72493e+03   -9.51200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81656e+04    3.78629e+05    9.48793e+05   -5.81701e+04   -7.30187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12098e+04   -5.85537e+06    1.18343e+06   -4.67193e+06   -4.65476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13151e+02   -2.11172e+02   -5.38093e+00    4.81890e-06

           Step           Time
         800000     1600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13259e+04    5.99493e+04    4.11453e+04    3.52203e+03   -9.65374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81538e+04    3.78449e+05    9.48128e+05   -5.82167e+04   -7.30672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12024e+04   -5.86272e+06    1.18332e+06   -4.67940e+06   -4.65474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13121e+02   -2.11510e+02    1.31278e+01    4.80409e-06

           Step           Time
         805000     1610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18035e+04    6.05736e+04    4.10790e+04    3.79682e+03   -9.52052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83029e+04    3.77864e+05    9.51121e+05   -5.81491e+04   -7.30606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12674e+04   -5.85792e+06    1.18237e+06   -4.67555e+06   -4.65450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12869e+02   -2.11019e+02    5.74360e+01    4.83406e-06

           Step           Time
         810000     1620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15431e+04    5.95781e+04    4.09613e+04    3.61856e+03   -9.50311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81135e+04    3.77607e+05    9.48972e+05   -5.81054e+04   -7.30886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06455e+04   -5.86543e+06    1.17980e+06   -4.68563e+06   -4.65450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12189e+02   -2.10703e+02   -3.00370e+01    4.73720e-06

           Step           Time
         815000     1630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15854e+04    5.99996e+04    4.08721e+04    3.61265e+03   -9.30870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82939e+04    3.77710e+05    9.53353e+05   -5.82026e+04   -7.31316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11602e+04   -5.86409e+06    1.18306e+06   -4.68103e+06   -4.65434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.11407e+02    4.75996e+01    4.82013e-06

           Step           Time
         820000     1640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14305e+04    5.99806e+04    4.11322e+04    3.70887e+03   -9.40550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83981e+04    3.77940e+05    9.52785e+05   -5.81380e+04   -7.30676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12563e+04   -5.85768e+06    1.18230e+06   -4.67538e+06   -4.65434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12851e+02   -2.10939e+02    9.29930e+01    4.80906e-06

           Step           Time
         825000     1650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13828e+04    6.01014e+04    4.11292e+04    3.64093e+03   -9.46632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85356e+04    3.78635e+05    9.55250e+05   -5.81698e+04   -7.31213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09919e+04   -5.86010e+06    1.18304e+06   -4.67706e+06   -4.65414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.11169e+02    9.97242e+01    4.82503e-06

           Step           Time
         830000     1660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15107e+04    6.02432e+04    4.15065e+04    3.48895e+03   -9.55118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82974e+04    3.77186e+05    9.46106e+05   -5.81313e+04   -7.30061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11837e+04   -5.85877e+06    1.18255e+06   -4.67622e+06   -4.65412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.10890e+02   -2.46252e+01    4.80769e-06

           Step           Time
         835000     1670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16975e+04    6.00315e+04    4.12989e+04    3.66320e+03   -9.34799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82226e+04    3.77656e+05    9.49733e+05   -5.81890e+04   -7.30779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12169e+04   -5.86181e+06    1.18332e+06   -4.67848e+06   -4.65398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13122e+02   -2.11309e+02    1.55291e+01    4.78314e-06

           Step           Time
         840000     1680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16850e+04    6.08048e+04    4.12400e+04    3.74106e+03   -9.41966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84058e+04    3.78489e+05    9.49580e+05   -5.81650e+04   -7.30285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11671e+04   -5.85532e+06    1.18201e+06   -4.67331e+06   -4.65380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12775e+02   -2.11134e+02    7.82305e+01    4.84994e-06

           Step           Time
         845000     1690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16856e+04    6.06770e+04    4.11498e+04    3.71413e+03   -9.34280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81689e+04    3.77360e+05    9.50959e+05   -5.81759e+04   -7.30639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11235e+04   -5.85907e+06    1.18425e+06   -4.67483e+06   -4.65378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13367e+02   -2.11214e+02    5.54809e+01    4.87967e-06

           Step           Time
         850000     1700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21901e+04    6.04806e+04    4.13275e+04    3.84422e+03   -9.47929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81967e+04    3.77914e+05    9.49946e+05   -5.81147e+04   -7.30502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12108e+04   -5.85751e+06    1.18338e+06   -4.67413e+06   -4.65368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.10770e+02    9.89660e+00    4.81267e-06

           Step           Time
         855000     1710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18444e+04    6.07827e+04    4.12119e+04    3.68940e+03   -9.38699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82579e+04    3.77408e+05    9.44790e+05   -5.81584e+04   -7.29962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11363e+04   -5.85805e+06    1.18166e+06   -4.67639e+06   -4.65364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12682e+02   -2.11086e+02    1.14524e+01    4.83557e-06

           Step           Time
         860000     1720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15255e+04    6.02401e+04    4.13761e+04    3.83289e+03   -9.46267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83216e+04    3.78543e+05    9.47862e+05   -5.82252e+04   -7.30922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09431e+04   -5.86426e+06    1.18543e+06   -4.67883e+06   -4.65356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13680e+02   -2.11571e+02    4.94363e+00    4.80356e-06

Writing checkpoint, step 862900 at Mon Sep  9 23:20:33 2024


           Step           Time
         865000     1730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14798e+04    6.03692e+04    4.12862e+04    3.54011e+03   -9.27784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84062e+04    3.78811e+05    9.48141e+05   -5.81283e+04   -7.30398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10115e+04   -5.85834e+06    1.18101e+06   -4.67732e+06   -4.65338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12511e+02   -2.10868e+02   -2.52771e+00    4.83208e-06

           Step           Time
         870000     1740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18471e+04    6.03696e+04    4.12211e+04    3.78646e+03   -9.49131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82482e+04    3.78502e+05    9.45298e+05   -5.81303e+04   -7.30083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10510e+04   -5.85813e+06    1.18293e+06   -4.67520e+06   -4.65324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13018e+02   -2.10883e+02   -1.34126e+01    4.84985e-06

           Step           Time
         875000     1750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20194e+04    6.00751e+04    4.13980e+04    3.58440e+03   -9.64347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79938e+04    3.78361e+05    9.47167e+05   -5.81619e+04   -7.30715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08658e+04   -5.86349e+06    1.18257e+06   -4.68093e+06   -4.65326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12922e+02   -2.11112e+02   -4.36222e+01    4.82716e-06

           Step           Time
         880000     1760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24429e+04    6.02323e+04    4.12149e+04    3.70394e+03   -9.37756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79908e+04    3.79191e+05    9.41113e+05   -5.81220e+04   -7.29436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12612e+04   -5.85471e+06    1.18113e+06   -4.67358e+06   -4.65313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12542e+02   -2.10823e+02   -1.13471e+02    4.84903e-06

           Step           Time
         885000     1770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18608e+04    6.01144e+04    4.12151e+04    3.55833e+03   -9.49841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82476e+04    3.79014e+05    9.47528e+05   -5.81279e+04   -7.30599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11317e+04   -5.86095e+06    1.18423e+06   -4.67671e+06   -4.65311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13363e+02   -2.10865e+02   -2.33016e+01    4.89724e-06

           Step           Time
         890000     1780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19088e+04    6.03013e+04    4.11405e+04    3.67659e+03   -9.33246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82965e+04    3.78473e+05    9.49740e+05   -5.81723e+04   -7.30730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08962e+04   -5.86037e+06    1.18676e+06   -4.67361e+06   -4.65304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14032e+02   -2.11187e+02    4.25620e+01    4.86684e-06

           Step           Time
         895000     1790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20464e+04    6.02080e+04    4.14038e+04    3.69031e+03   -9.38177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81409e+04    3.78679e+05    9.51662e+05   -5.81280e+04   -7.30981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12025e+04   -5.86029e+06    1.18251e+06   -4.67777e+06   -4.65294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12908e+02   -2.10866e+02    2.86218e+01    4.80285e-06

           Step           Time
         900000     1800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14057e+04    5.96861e+04    4.09542e+04    3.71244e+03   -9.37106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83571e+04    3.80153e+05    9.48938e+05   -5.81994e+04   -7.30662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10524e+04   -5.85993e+06    1.18146e+06   -4.67847e+06   -4.65286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12628e+02   -2.11384e+02    4.09199e+01    4.85535e-06

           Step           Time
         905000     1810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18973e+04    6.10717e+04    4.09179e+04    3.78078e+03   -9.55027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83258e+04    3.78959e+05    9.48131e+05   -5.81764e+04   -7.30162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10207e+04   -5.85524e+06    1.18581e+06   -4.66943e+06   -4.65277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13781e+02   -2.11217e+02    4.19632e+01    4.84125e-06

           Step           Time
         910000     1820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16700e+04    6.01500e+04    4.14016e+04    3.79255e+03   -9.46017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82220e+04    3.78951e+05    9.49350e+05   -5.81724e+04   -7.30946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07368e+04   -5.86282e+06    1.18621e+06   -4.67661e+06   -4.65265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13886e+02   -2.11188e+02    4.64996e+01    4.84402e-06

           Step           Time
         915000     1830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17113e+04    6.00319e+04    4.11917e+04    3.75615e+03   -9.52271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80492e+04    3.79145e+05    9.50137e+05   -5.81411e+04   -7.31286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11091e+04   -5.86539e+06    1.18307e+06   -4.68232e+06   -4.65260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.10961e+02    3.87927e+00    4.80924e-06

           Step           Time
         920000     1840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18141e+04    6.06407e+04    4.11020e+04    3.61610e+03   -9.70076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78978e+04    3.78450e+05    9.47246e+05   -5.81068e+04   -7.30564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12239e+04   -5.86145e+06    1.18389e+06   -4.67756e+06   -4.65251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13272e+02   -2.10712e+02   -3.55135e+01    4.79938e-06

           Step           Time
         925000     1850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15139e+04    5.99647e+04    4.11761e+04    3.71146e+03   -9.41569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83754e+04    3.79013e+05    9.42696e+05   -5.80878e+04   -7.29826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13367e+04   -5.85798e+06    1.18365e+06   -4.67432e+06   -4.65245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13210e+02   -2.10575e+02   -5.68684e+01    4.80332e-06

           Step           Time
         930000     1860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16053e+04    6.00815e+04    4.12818e+04    3.64355e+03   -9.52459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82622e+04    3.78918e+05    9.42430e+05   -5.81435e+04   -7.29822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09841e+04   -5.85868e+06    1.18220e+06   -4.67648e+06   -4.65236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12826e+02   -2.10979e+02   -7.06222e+01    4.85075e-06

           Step           Time
         935000     1870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19229e+04    6.00034e+04    4.12536e+04    3.73250e+03   -9.60570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82355e+04    3.78038e+05    9.41798e+05   -5.81233e+04   -7.29791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09668e+04   -5.85969e+06    1.18421e+06   -4.67548e+06   -4.65230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13357e+02   -2.10832e+02   -5.98522e+01    4.85331e-06

           Step           Time
         940000     1880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14064e+04    5.98048e+04    4.10657e+04    3.65184e+03   -9.41647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83485e+04    3.79447e+05    9.48059e+05   -5.81650e+04   -7.30297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11737e+04   -5.85760e+06    1.18007e+06   -4.67753e+06   -4.65217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12260e+02   -2.11135e+02    1.83593e+00    4.82411e-06

           Step           Time
         945000     1890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15932e+04    6.13348e+04    4.11045e+04    3.58002e+03   -9.46778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81847e+04    3.78542e+05    9.44547e+05   -5.81235e+04   -7.29848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10653e+04   -5.85612e+06    1.18515e+06   -4.67096e+06   -4.65205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13607e+02   -2.10834e+02   -3.59951e+01    4.88482e-06

           Step           Time
         950000     1900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16846e+04    6.06291e+04    4.08198e+04    3.64662e+03   -9.51200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82970e+04    3.78833e+05    9.51305e+05   -5.81101e+04   -7.30911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12037e+04   -5.86031e+06    1.18316e+06   -4.67716e+06   -4.65197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13078e+02   -2.10737e+02    3.16127e+01    4.79836e-06

           Step           Time
         955000     1910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15946e+04    6.09252e+04    4.11969e+04    3.77771e+03   -9.48118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81960e+04    3.78634e+05    9.44594e+05   -5.80943e+04   -7.30017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11276e+04   -5.85770e+06    1.18331e+06   -4.67439e+06   -4.65187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.10622e+02   -3.80303e+01    4.80886e-06

           Step           Time
         960000     1920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15658e+04    6.09202e+04    4.13473e+04    3.61033e+03   -9.44676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82383e+04    3.78812e+05    9.49546e+05   -5.82113e+04   -7.30885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12563e+04   -5.86121e+06    1.18047e+06   -4.68074e+06   -4.65172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12367e+02   -2.11471e+02   -8.73214e+00    4.77410e-06

           Step           Time
         965000     1930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22642e+04    5.97984e+04    4.13608e+04    3.76571e+03   -9.36967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82260e+04    3.78409e+05    9.49533e+05   -5.82431e+04   -7.30530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12454e+04   -5.85831e+06    1.18218e+06   -4.67613e+06   -4.65172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.11701e+02    2.37006e+01    4.86221e-06

           Step           Time
         970000     1940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16453e+04    6.00312e+04    4.15965e+04    3.67090e+03   -9.56205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83781e+04    3.78716e+05    9.44532e+05   -5.81178e+04   -7.29959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10849e+04   -5.85761e+06    1.18285e+06   -4.67476e+06   -4.65167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.10792e+02   -1.56607e+01    4.87445e-06

           Step           Time
         975000     1950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16294e+04    6.08511e+04    4.10611e+04    3.63355e+03   -9.59866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83073e+04    3.78568e+05    9.50712e+05   -5.81664e+04   -7.30973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13264e+04   -5.86140e+06    1.18268e+06   -4.67872e+06   -4.65155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12951e+02   -2.11145e+02    3.21081e+01    4.80357e-06

           Step           Time
         980000     1960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19191e+04    6.09166e+04    4.17071e+04    3.71078e+03   -9.53197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81584e+04    3.78284e+05    9.47690e+05   -5.82421e+04   -7.30259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06465e+04   -5.85733e+06    1.18166e+06   -4.67566e+06   -4.65142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12683e+02   -2.11694e+02    4.33238e+01    4.79171e-06

           Step           Time
         985000     1970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22896e+04    6.05843e+04    4.12563e+04    3.58029e+03   -9.52816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82407e+04    3.77958e+05    9.46246e+05   -5.81269e+04   -7.29968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11981e+04   -5.85598e+06    1.18601e+06   -4.66997e+06   -4.65138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13834e+02   -2.10858e+02   -6.00757e+01    4.80095e-06

           Step           Time
         990000     1980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19741e+04    6.01020e+04    4.11639e+04    3.57794e+03   -9.57324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82676e+04    3.77989e+05    9.47084e+05   -5.81620e+04   -7.30348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08350e+04   -5.86022e+06    1.18199e+06   -4.67823e+06   -4.65129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12770e+02   -2.11112e+02   -2.12632e+01    4.80378e-06

           Step           Time
         995000     1990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12504e+04    6.00855e+04    4.10826e+04    3.65049e+03   -9.61543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84605e+04    3.78349e+05    9.40870e+05   -5.80704e+04   -7.29515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10177e+04   -5.85807e+06    1.18287e+06   -4.67520e+06   -4.65121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13003e+02   -2.10449e+02   -5.64077e+01    4.87937e-06

           Step           Time
        1000000     2000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19487e+04    6.08329e+04    4.13692e+04    3.76262e+03   -9.58197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82460e+04    3.77843e+05    9.45459e+05   -5.81569e+04   -7.29562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08912e+04   -5.85301e+06    1.18388e+06   -4.66913e+06   -4.65111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13269e+02   -2.11076e+02    3.51435e+00    4.86856e-06

           Step           Time
        1005000     2010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19027e+04    5.99020e+04    4.10268e+04    3.62383e+03   -9.35440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84632e+04    3.78660e+05    9.49725e+05   -5.81156e+04   -7.30599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10038e+04   -5.85915e+06    1.18349e+06   -4.67567e+06   -4.65100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.10776e+02   -8.12063e+00    4.85502e-06

           Step           Time
        1010000     2020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12914e+04    6.05919e+04    4.12495e+04    3.78687e+03   -9.43086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83904e+04    3.78472e+05    9.52885e+05   -5.81960e+04   -7.31299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13291e+04   -5.86262e+06    1.18144e+06   -4.68118e+06   -4.65096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.11359e+02    7.02174e+01    4.79511e-06

           Step           Time
        1015000     2030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11434e+04    6.00584e+04    4.11220e+04    3.71569e+03   -9.39677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82850e+04    3.78435e+05    9.50767e+05   -5.81152e+04   -7.30565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11245e+04   -5.85851e+06    1.18385e+06   -4.67466e+06   -4.65100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.10774e+02    6.83748e+01    4.87642e-06

           Step           Time
        1020000     2040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16646e+04    6.01384e+04    4.12675e+04    3.80880e+03   -9.52868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82725e+04    3.78670e+05    9.46436e+05   -5.81724e+04   -7.30146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11598e+04   -5.85774e+06    1.18319e+06   -4.67455e+06   -4.65083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13086e+02   -2.11188e+02    5.87329e+00    4.83995e-06

           Step           Time
        1025000     2050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17719e+04    6.04318e+04    4.13048e+04    3.57275e+03   -9.43269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80335e+04    3.78565e+05    9.40810e+05   -5.81241e+04   -7.29546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14084e+04   -5.85712e+06    1.18565e+06   -4.67147e+06   -4.65085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13737e+02   -2.10838e+02   -9.78174e+01    4.82763e-06

           Step           Time
        1030000     2060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19649e+04    6.01719e+04    4.12208e+04    3.60560e+03   -9.72935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82851e+04    3.78768e+05    9.49328e+05   -5.82640e+04   -7.30861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13317e+04   -5.86193e+06    1.18578e+06   -4.67615e+06   -4.65070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13771e+02   -2.11853e+02    5.81402e+01    4.79862e-06

Writing checkpoint, step 1033000 at Mon Sep  9 23:35:34 2024


           Step           Time
        1035000     2070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17383e+04    5.95596e+04    4.14469e+04    3.67196e+03   -9.52444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84016e+04    3.78343e+05    9.44727e+05   -5.81830e+04   -7.30170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09278e+04   -5.86060e+06    1.18011e+06   -4.68049e+06   -4.65058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12271e+02   -2.11265e+02   -4.61343e+01    4.84688e-06

           Step           Time
        1040000     2080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22577e+04    6.05723e+04    4.12522e+04    3.57058e+03   -9.54226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80477e+04    3.77647e+05    9.44694e+05   -5.80911e+04   -7.29747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12036e+04   -5.85586e+06    1.18357e+06   -4.67229e+06   -4.65053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.10599e+02   -4.55911e+01    4.85125e-06

           Step           Time
        1045000     2090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17207e+04    6.02259e+04    4.10496e+04    3.69315e+03   -9.41341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82203e+04    3.77399e+05    9.45715e+05   -5.81695e+04   -7.30143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12583e+04   -5.85973e+06    1.18244e+06   -4.67730e+06   -4.65046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.11167e+02    3.94084e+00    4.85934e-06

           Step           Time
        1050000     2100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13355e+04    6.06013e+04    4.11841e+04    3.72295e+03   -9.34714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80248e+04    3.77820e+05    9.49530e+05   -5.81939e+04   -7.30725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11064e+04   -5.86146e+06    1.18542e+06   -4.67605e+06   -4.65035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13676e+02   -2.11344e+02    3.84252e+01    4.89471e-06

           Step           Time
        1055000     2110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18336e+04    6.01633e+04    4.10737e+04    3.71503e+03   -9.49411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81960e+04    3.78730e+05    9.44296e+05   -5.80846e+04   -7.29804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12338e+04   -5.85637e+06    1.18122e+06   -4.67515e+06   -4.65022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12566e+02   -2.10552e+02   -3.17692e+01    4.84053e-06

           Step           Time
        1060000     2120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18304e+04    5.95114e+04    4.12496e+04    3.76554e+03   -9.44250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81927e+04    3.79205e+05    9.46837e+05   -5.81789e+04   -7.30577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09170e+04   -5.86188e+06    1.18476e+06   -4.67712e+06   -4.65018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13502e+02   -2.11236e+02   -6.02089e+01    4.88299e-06

           Step           Time
        1065000     2130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15879e+04    6.04646e+04    4.11704e+04    3.72391e+03   -9.42296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84103e+04    3.78821e+05    9.45644e+05   -5.80741e+04   -7.29817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09199e+04   -5.85492e+06    1.18235e+06   -4.67257e+06   -4.65000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.10476e+02   -8.92440e+00    4.88784e-06

           Step           Time
        1070000     2140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14922e+04    5.99786e+04    4.13176e+04    3.81536e+03   -9.44267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82244e+04    3.79122e+05    9.49767e+05   -5.81380e+04   -7.30472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11277e+04   -5.85746e+06    1.18409e+06   -4.67337e+06   -4.65001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13324e+02   -2.10939e+02    6.45801e+01    4.69252e-06

           Step           Time
        1075000     2150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15855e+04    6.09741e+04    4.11605e+04    3.72517e+03   -9.38237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82099e+04    3.77805e+05    9.43749e+05   -5.81497e+04   -7.29828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11971e+04   -5.85741e+06    1.18217e+06   -4.67524e+06   -4.64985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.11024e+02   -3.02775e+01    4.81355e-06

           Step           Time
        1080000     2160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17534e+04    6.01851e+04    4.13743e+04    3.62632e+03   -9.47743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81707e+04    3.78728e+05    9.47753e+05   -5.80922e+04   -7.30690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11632e+04   -5.86171e+06    1.18180e+06   -4.67991e+06   -4.64982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12720e+02   -2.10607e+02   -3.22834e+01    4.82425e-06

           Step           Time
        1085000     2170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13770e+04    6.04240e+04    4.12847e+04    3.73958e+03   -9.53739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83506e+04    3.78579e+05    9.46327e+05   -5.81255e+04   -7.30255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11025e+04   -5.85903e+06    1.18096e+06   -4.67807e+06   -4.64962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12497e+02   -2.10848e+02    1.13259e+01    4.82224e-06

           Step           Time
        1090000     2180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17828e+04    6.00303e+04    4.10411e+04    3.81640e+03   -9.56028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82848e+04    3.77974e+05    9.41733e+05   -5.81018e+04   -7.29700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10988e+04   -5.85890e+06    1.18684e+06   -4.67206e+06   -4.64966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14053e+02   -2.10676e+02   -7.17346e+01    4.81239e-06

           Step           Time
        1095000     2190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18848e+04    5.99792e+04    4.11725e+04    3.55146e+03   -9.72283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83404e+04    3.79657e+05    9.48477e+05   -5.81045e+04   -7.30654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09620e+04   -5.86034e+06    1.18122e+06   -4.67912e+06   -4.64952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12565e+02   -2.10696e+02    1.15229e+01    4.87523e-06

           Step           Time
        1100000     2200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15671e+04    6.06134e+04    4.08877e+04    3.69540e+03   -9.48055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80803e+04    3.78266e+05    9.51084e+05   -5.81431e+04   -7.30936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14712e+04   -5.86131e+06    1.18409e+06   -4.67723e+06   -4.64947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13324e+02   -2.10976e+02    1.37068e+01    4.84601e-06

           Step           Time
        1105000     2210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12013e+04    6.08220e+04    4.10796e+04    3.69252e+03   -9.31261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78855e+04    3.78121e+05    9.46840e+05   -5.81318e+04   -7.30716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07186e+04   -5.86424e+06    1.18231e+06   -4.68194e+06   -4.64940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.10893e+02   -3.46404e+01    4.78907e-06

           Step           Time
        1110000     2220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17943e+04    6.05884e+04    4.11898e+04    3.58126e+03   -9.42388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80544e+04    3.78508e+05    9.47572e+05   -5.81754e+04   -7.30594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12124e+04   -5.86104e+06    1.17851e+06   -4.68252e+06   -4.64927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11850e+02   -2.11210e+02   -9.43084e+00    4.78051e-06

           Step           Time
        1115000     2230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14783e+04    5.98457e+04    4.13007e+04    3.65947e+03   -9.56005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80466e+04    3.78493e+05    9.49898e+05   -5.81665e+04   -7.30836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06941e+04   -5.86268e+06    1.18034e+06   -4.68233e+06   -4.64923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12333e+02   -2.11146e+02    1.18697e+01    4.77965e-06

           Step           Time
        1120000     2240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09952e+04    5.97962e+04    4.11163e+04    3.74383e+03   -9.69396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82371e+04    3.78503e+05    9.45834e+05   -5.81268e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12936e+04   -5.86184e+06    1.18041e+06   -4.68144e+06   -4.64917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12350e+02   -2.10857e+02   -2.96941e+01    4.86117e-06

           Step           Time
        1125000     2250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21412e+04    6.02590e+04    4.12374e+04    3.73802e+03   -9.72438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82655e+04    3.78774e+05    9.48878e+05   -5.81255e+04   -7.30697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11776e+04   -5.86035e+06    1.18564e+06   -4.67471e+06   -4.64910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13735e+02   -2.10848e+02    4.23110e+00    4.75656e-06

           Step           Time
        1130000     2260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12989e+04    6.03272e+04    4.13832e+04    3.63423e+03   -9.53848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82889e+04    3.79135e+05    9.44735e+05   -5.81546e+04   -7.30014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12059e+04   -5.85782e+06    1.18210e+06   -4.67572e+06   -4.64902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.11059e+02   -2.16758e+00    4.81395e-06

           Step           Time
        1135000     2270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15963e+04    6.07106e+04    4.10749e+04    3.68391e+03   -9.50965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84032e+04    3.78326e+05    9.52715e+05   -5.82061e+04   -7.30702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09063e+04   -5.85732e+06    1.18516e+06   -4.67216e+06   -4.64890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13609e+02   -2.11433e+02    1.06542e+02    4.85241e-06

           Step           Time
        1140000     2280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18000e+04    6.07771e+04    4.09685e+04    3.68280e+03   -9.41469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82508e+04    3.78719e+05    9.45480e+05   -5.81367e+04   -7.30074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11492e+04   -5.85747e+06    1.18406e+06   -4.67341e+06   -4.64876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.10929e+02   -9.63467e+00    4.77310e-06

           Step           Time
        1145000     2290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14334e+04    6.06289e+04    4.10032e+04    3.66580e+03   -9.51924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82560e+04    3.78551e+05    9.50054e+05   -5.81141e+04   -7.30668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08754e+04   -5.85984e+06    1.18091e+06   -4.67894e+06   -4.64873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12483e+02   -2.10766e+02    4.22649e+01    4.72870e-06

           Step           Time
        1150000     2300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18478e+04    6.06054e+04    4.12079e+04    3.81209e+03   -9.58883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79558e+04    3.77712e+05    9.44634e+05   -5.81025e+04   -7.29936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09008e+04   -5.85838e+06    1.18217e+06   -4.67621e+06   -4.64871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.10682e+02   -6.41514e+01    4.79687e-06

           Step           Time
        1155000     2310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13897e+04    6.07274e+04    4.13497e+04    3.75194e+03   -9.57669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83363e+04    3.78031e+05    9.48470e+05   -5.81857e+04   -7.30352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08500e+04   -5.85837e+06    1.18373e+06   -4.67464e+06   -4.64856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.11285e+02    2.54753e+01    4.74086e-06

           Step           Time
        1160000     2320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17565e+04    6.01474e+04    4.14699e+04    3.68611e+03   -9.63789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81581e+04    3.77273e+05    9.49865e+05   -5.81606e+04   -7.30813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07939e+04   -5.86278e+06    1.18537e+06   -4.67741e+06   -4.64854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13664e+02   -2.11103e+02    9.85985e-01    4.74220e-06

           Step           Time
        1165000     2330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14165e+04    6.02473e+04    4.12662e+04    3.47688e+03   -9.59177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82719e+04    3.77536e+05    9.48178e+05   -5.81724e+04   -7.30560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10706e+04   -5.86190e+06    1.18178e+06   -4.68012e+06   -4.64842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12713e+02   -2.11188e+02    3.18912e+01    4.86974e-06

           Step           Time
        1170000     2340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19258e+04    6.02670e+04    4.11651e+04    3.46479e+03   -9.42570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79818e+04    3.77227e+05    9.42336e+05   -5.81444e+04   -7.29827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09869e+04   -5.86049e+06    1.18487e+06   -4.67561e+06   -4.64840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13532e+02   -2.10985e+02   -8.40764e+01    4.87516e-06

           Step           Time
        1175000     2350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17791e+04    6.06766e+04    4.12462e+04    3.71385e+03   -9.73011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82197e+04    3.77171e+05    9.50838e+05   -5.81774e+04   -7.30631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13364e+04   -5.85924e+06    1.18568e+06   -4.67356e+06   -4.64822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13745e+02   -2.11225e+02    2.51393e+01    4.78707e-06

           Step           Time
        1180000     2360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14997e+04    5.99566e+04    4.12257e+04    3.69129e+03   -9.50031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81748e+04    3.77087e+05    9.47758e+05   -5.81121e+04   -7.29785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09001e+04   -5.85517e+06    1.18471e+06   -4.67047e+06   -4.64816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13488e+02   -2.10751e+02    2.77231e+01    4.84135e-06

           Step           Time
        1185000     2370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16960e+04    6.06053e+04    4.11773e+04    3.53857e+03   -9.73195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81618e+04    3.77567e+05    9.45961e+05   -5.81174e+04   -7.30604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14672e+04   -5.86371e+06    1.18295e+06   -4.68076e+06   -4.64804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13024e+02   -2.10789e+02   -4.45571e+01    4.78971e-06

           Step           Time
        1190000     2380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17239e+04    6.02266e+04    4.12973e+04    3.61583e+03   -9.50596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82669e+04    3.77974e+05    9.49002e+05   -5.81027e+04   -7.30750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11325e+04   -5.86187e+06    1.18245e+06   -4.67942e+06   -4.64793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12890e+02   -2.10683e+02    1.12433e+01    4.77999e-06

           Step           Time
        1195000     2390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13811e+04    6.07085e+04    4.10529e+04    3.66189e+03   -9.51115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82988e+04    3.77965e+05    9.46243e+05   -5.80965e+04   -7.30491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12104e+04   -5.86200e+06    1.18754e+06   -4.67446e+06   -4.64783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14238e+02   -2.10638e+02   -5.53625e+00    4.80319e-06

           Step           Time
        1200000     2400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18199e+04    6.05867e+04    4.12056e+04    3.75085e+03   -9.66122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80719e+04    3.77768e+05    9.49061e+05   -5.81047e+04   -7.30650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12241e+04   -5.86077e+06    1.18306e+06   -4.67771e+06   -4.64771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13054e+02   -2.10697e+02   -2.08529e+01    4.90661e-06

Writing checkpoint, step 1202700 at Mon Sep  9 23:50:34 2024


           Step           Time
        1205000     2410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19127e+04    6.12861e+04    4.09690e+04    3.62460e+03   -9.57957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81911e+04    3.77871e+05    9.45818e+05   -5.82050e+04   -7.29827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12319e+04   -5.85515e+06    1.18494e+06   -4.67021e+06   -4.64756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13550e+02   -2.11425e+02    1.46372e+01    4.84596e-06

           Step           Time
        1210000     2420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14014e+04    5.97978e+04    4.12573e+04    3.57757e+03   -9.45465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83553e+04    3.78281e+05    9.47690e+05   -5.81714e+04   -7.30746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12921e+04   -5.86344e+06    1.18379e+06   -4.67965e+06   -4.64752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13245e+02   -2.11181e+02   -4.05662e+01    4.80885e-06

           Step           Time
        1215000     2430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18474e+04    5.94911e+04    4.12956e+04    3.65006e+03   -9.65506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81004e+04    3.78426e+05    9.47732e+05   -5.81321e+04   -7.30509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10602e+04   -5.86128e+06    1.18098e+06   -4.68029e+06   -4.64746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12503e+02   -2.10896e+02   -3.74598e+01    4.86648e-06

           Step           Time
        1220000     2440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14858e+04    6.01331e+04    4.10644e+04    3.66044e+03   -9.62383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82519e+04    3.78327e+05    9.50149e+05   -5.81105e+04   -7.30699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12943e+04   -5.86036e+06    1.18136e+06   -4.67900e+06   -4.64731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12603e+02   -2.10740e+02   -1.20221e+01    4.82444e-06

           Step           Time
        1225000     2450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19969e+04    6.06741e+04    4.11303e+04    3.76597e+03   -9.39111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80342e+04    3.78170e+05    9.53508e+05   -5.82571e+04   -7.31489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07017e+04   -5.86456e+06    1.18350e+06   -4.68106e+06   -4.64724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13168e+02   -2.11803e+02    3.58378e+01    4.75103e-06

           Step           Time
        1230000     2460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19418e+04    6.00841e+04    4.11434e+04    3.47548e+03   -9.39560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81877e+04    3.78783e+05    9.51103e+05   -5.81570e+04   -7.30743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10114e+04   -5.85925e+06    1.18547e+06   -4.67378e+06   -4.64714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13690e+02   -2.11077e+02    9.88967e+00    4.86565e-06

           Step           Time
        1235000     2470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17710e+04    6.00562e+04    4.08887e+04    3.61219e+03   -9.45128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82360e+04    3.77822e+05    9.51035e+05   -5.81449e+04   -7.31015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09955e+04   -5.86333e+06    1.18148e+06   -4.68185e+06   -4.64709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.10989e+02    1.93956e+01    4.86594e-06

           Step           Time
        1240000     2480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20063e+04    6.01503e+04    4.10992e+04    3.63143e+03   -9.56079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81582e+04    3.78675e+05    9.44052e+05   -5.81136e+04   -7.29594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15001e+04   -5.85435e+06    1.18639e+06   -4.66796e+06   -4.64700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13933e+02   -2.10762e+02   -9.98235e+00    4.86152e-06

           Step           Time
        1245000     2490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16222e+04    6.04120e+04    4.12620e+04    3.74670e+03   -9.35114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80405e+04    3.78502e+05    9.51378e+05   -5.81322e+04   -7.30512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10845e+04   -5.85655e+06    1.18342e+06   -4.67313e+06   -4.64690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13149e+02   -2.10897e+02    6.53325e+01    4.87289e-06

           Step           Time
        1250000     2500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15360e+04    5.99057e+04    4.10269e+04    3.78519e+03   -9.41724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81164e+04    3.78417e+05    9.51962e+05   -5.81742e+04   -7.30772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11063e+04   -5.85945e+06    1.18632e+06   -4.67314e+06   -4.64682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13915e+02   -2.11201e+02    3.56563e+01    4.82662e-06

           Step           Time
        1255000     2510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21537e+04    5.98727e+04    4.14198e+04    3.62095e+03   -9.57871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82817e+04    3.78358e+05    9.48732e+05   -5.81798e+04   -7.30777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09694e+04   -5.86212e+06    1.18438e+06   -4.67774e+06   -4.64669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.11242e+02   -6.88640e+00    4.82920e-06

           Step           Time
        1260000     2520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14734e+04    5.98745e+04    4.09683e+04    3.76991e+03   -9.46853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82484e+04    3.78455e+05    9.51429e+05   -5.81444e+04   -7.30945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13410e+04   -5.86150e+06    1.17922e+06   -4.68228e+06   -4.64662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12037e+02   -2.10985e+02    2.67555e+01    4.80345e-06

           Step           Time
        1265000     2530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19568e+04    6.05423e+04    4.12409e+04    3.74161e+03   -9.40936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81481e+04    3.77980e+05    9.45034e+05   -5.80991e+04   -7.29833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13690e+04   -5.85583e+06    1.18427e+06   -4.67156e+06   -4.64650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.10657e+02   -1.60685e+01    4.80172e-06

           Step           Time
        1270000     2540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18304e+04    6.07017e+04    4.12020e+04    3.66243e+03   -9.36965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81233e+04    3.78050e+05    9.47429e+05   -5.81422e+04   -7.30367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11914e+04   -5.85900e+06    1.18647e+06   -4.67253e+06   -4.64648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13954e+02   -2.10969e+02   -1.82407e+01    4.83118e-06

           Step           Time
        1275000     2550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16599e+04    6.01864e+04    4.12431e+04    3.66982e+03   -9.47020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79226e+04    3.78240e+05    9.49732e+05   -5.81304e+04   -7.30468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13688e+04   -5.85826e+06    1.18092e+06   -4.67734e+06   -4.64639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12485e+02   -2.10883e+02   -2.21186e+01    4.75040e-06

           Step           Time
        1280000     2560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13997e+04    6.06335e+04    4.13818e+04    3.67710e+03   -9.52403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81025e+04    3.78335e+05    9.48662e+05   -5.81352e+04   -7.30556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11433e+04   -5.85989e+06    1.18245e+06   -4.67744e+06   -4.64630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12891e+02   -2.10918e+02   -1.34745e+01    4.78822e-06

           Step           Time
        1285000     2570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20550e+04    5.98225e+04    4.13402e+04    3.52116e+03   -9.64680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82791e+04    3.78157e+05    9.47673e+05   -5.81194e+04   -7.30350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16076e+04   -5.85881e+06    1.18082e+06   -4.67799e+06   -4.64617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12461e+02   -2.10804e+02   -1.37877e+01    4.75779e-06

           Step           Time
        1290000     2580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14923e+04    6.01417e+04    4.13381e+04    3.78235e+03   -9.55493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81991e+04    3.78066e+05    9.52215e+05   -5.81420e+04   -7.30671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11263e+04   -5.85805e+06    1.17864e+06   -4.67941e+06   -4.64607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11883e+02   -2.10967e+02    7.10492e+01    4.80382e-06

           Step           Time
        1295000     2590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17108e+04    6.01117e+04    4.12797e+04    3.59985e+03   -9.45504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81351e+04    3.78733e+05    9.44939e+05   -5.81011e+04   -7.29905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13014e+04   -5.85679e+06    1.17997e+06   -4.67683e+06   -4.64599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12234e+02   -2.10671e+02   -4.73889e+01    4.81642e-06

           Step           Time
        1300000     2600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20583e+04    6.03124e+04    4.16546e+04    3.71980e+03   -9.54358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85150e+04    3.78198e+05    9.44985e+05   -5.81502e+04   -7.29897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09977e+04   -5.85622e+06    1.18124e+06   -4.67499e+06   -4.64592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12570e+02   -2.11027e+02    2.49449e+01    4.81093e-06

           Step           Time
        1305000     2610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17828e+04    6.07479e+04    4.06095e+04    3.70314e+03   -9.53831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79406e+04    3.78268e+05    9.48724e+05   -5.81700e+04   -7.30918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09362e+04   -5.86418e+06    1.18636e+06   -4.67782e+06   -4.64585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13926e+02   -2.11171e+02   -1.03539e+00    4.80434e-06

           Step           Time
        1310000     2620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19066e+04    6.07128e+04    4.11046e+04    3.63957e+03   -9.61711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82179e+04    3.78291e+05    9.48289e+05   -5.81590e+04   -7.30867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12682e+04   -5.86301e+06    1.18276e+06   -4.68025e+06   -4.64572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.11091e+02   -3.21473e+01    4.81668e-06

           Step           Time
        1315000     2630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14281e+04    5.96474e+04    4.10018e+04    3.69016e+03   -9.59902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82052e+04    3.78682e+05    9.50330e+05   -5.81968e+04   -7.30902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09495e+04   -5.86288e+06    1.18057e+06   -4.68231e+06   -4.64569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12394e+02   -2.11365e+02    3.85423e+01    4.75888e-06

           Step           Time
        1320000     2640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15859e+04    6.05057e+04    4.12499e+04    3.66758e+03   -9.63985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82396e+04    3.78005e+05    9.46381e+05   -5.81997e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11338e+04   -5.86139e+06    1.18158e+06   -4.67981e+06   -4.64563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.11386e+02    1.79620e+01    4.77049e-06

           Step           Time
        1325000     2650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15239e+04    6.16604e+04    4.14800e+04    3.59248e+03   -9.57488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81501e+04    3.78289e+05    9.51271e+05   -5.81285e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12372e+04   -5.85404e+06    1.18752e+06   -4.66653e+06   -4.64551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14232e+02   -2.10870e+02    6.55366e+01    4.83079e-06

           Step           Time
        1330000     2660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17229e+04    6.01443e+04    4.12518e+04    3.71660e+03   -9.51664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82862e+04    3.76967e+05    9.48659e+05   -5.81869e+04   -7.30755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11800e+04   -5.86333e+06    1.17995e+06   -4.68338e+06   -4.64545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12229e+02   -2.11294e+02    1.10241e+01    4.78224e-06

           Step           Time
        1335000     2670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18651e+04    5.99034e+04    4.10912e+04    3.79288e+03   -9.31080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83136e+04    3.78172e+05    9.46060e+05   -5.80374e+04   -7.29976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09010e+04   -5.85701e+06    1.18109e+06   -4.67592e+06   -4.64537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12531e+02   -2.10210e+02   -3.92489e+01    4.75402e-06

           Step           Time
        1340000     2680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22195e+04    6.02250e+04    4.13278e+04    3.62264e+03   -9.34752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84980e+04    3.77754e+05    9.49301e+05   -5.81525e+04   -7.30382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09065e+04   -5.85746e+06    1.18448e+06   -4.67299e+06   -4.64531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13428e+02   -2.11044e+02    2.59279e+01    4.86901e-06

           Step           Time
        1345000     2690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22942e+04    6.00243e+04    4.09836e+04    3.49461e+03   -9.55095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81919e+04    3.78046e+05    9.52505e+05   -5.80693e+04   -7.30940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15015e+04   -5.85998e+06    1.18446e+06   -4.67552e+06   -4.64521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13424e+02   -2.10441e+02    2.05635e+01    4.85129e-06

           Step           Time
        1350000     2700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17941e+04    6.01217e+04    4.12200e+04    3.62741e+03   -9.59851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81791e+04    3.77599e+05    9.47520e+05   -5.81600e+04   -7.30702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09963e+04   -5.86372e+06    1.18137e+06   -4.68234e+06   -4.64512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12606e+02   -2.11098e+02   -2.73864e+01    4.82763e-06

           Step           Time
        1355000     2710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21012e+04    6.03133e+04    4.12913e+04    3.81074e+03   -9.53053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81377e+04    3.78069e+05    9.48037e+05   -5.80814e+04   -7.30088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10901e+04   -5.85564e+06    1.17925e+06   -4.67640e+06   -4.64500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12044e+02   -2.10529e+02   -3.90373e+00    4.73401e-06

           Step           Time
        1360000     2720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15652e+04    5.95848e+04    4.08774e+04    3.52672e+03   -9.45455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84766e+04    3.78120e+05    9.48679e+05   -5.81197e+04   -7.30953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11667e+04   -5.86510e+06    1.18257e+06   -4.68253e+06   -4.64488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.10806e+02   -7.16323e+00    4.89720e-06

           Step           Time
        1365000     2730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17821e+04    6.00660e+04    4.10456e+04    3.52767e+03   -9.46921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80692e+04    3.78065e+05    9.45197e+05   -5.81488e+04   -7.30028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09569e+04   -5.85919e+06    1.18049e+06   -4.67870e+06   -4.64485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12372e+02   -2.11017e+02   -2.61263e+01    4.84461e-06

           Step           Time
        1370000     2740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16200e+04    6.10094e+04    4.13225e+04    3.54593e+03   -9.56495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83048e+04    3.77242e+05    9.46488e+05   -5.82646e+04   -7.30465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10815e+04   -5.86186e+06    1.18365e+06   -4.67821e+06   -4.64468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.11857e+02    3.08274e+01    4.77195e-06

Writing checkpoint, step 1372000 at Tue Sep 10 00:05:34 2024


           Step           Time
        1375000     2750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21803e+04    6.03301e+04    4.13817e+04    3.81259e+03   -9.59778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80993e+04    3.77732e+05    9.43633e+05   -5.81425e+04   -7.29552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11309e+04   -5.85496e+06    1.18510e+06   -4.66986e+06   -4.64472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13592e+02   -2.10971e+02   -1.91828e+01    4.79778e-06

           Step           Time
        1380000     2760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16881e+04    6.02081e+04    4.12217e+04    3.74743e+03   -9.57222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80258e+04    3.78070e+05    9.40752e+05   -5.80806e+04   -7.29800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09648e+04   -5.86098e+06    1.18164e+06   -4.67933e+06   -4.64473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.10523e+02   -1.12121e+02    4.92104e-06

           Step           Time
        1385000     2770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15588e+04    6.02429e+04    4.14041e+04    3.54385e+03   -9.44494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82974e+04    3.78512e+05    9.45198e+05   -5.80938e+04   -7.29497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15938e+04   -5.85215e+06    1.18434e+06   -4.66782e+06   -4.64452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13390e+02   -2.10618e+02    8.30112e+00    4.92121e-06

           Step           Time
        1390000     2780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14916e+04    6.10456e+04    4.10508e+04    3.73157e+03   -9.50464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82284e+04    3.77926e+05    9.49662e+05   -5.81420e+04   -7.30177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13618e+04   -5.85492e+06    1.18671e+06   -4.66821e+06   -4.64442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14018e+02   -2.10967e+02    3.95836e+01    4.83051e-06

           Step           Time
        1395000     2790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18155e+04    5.98070e+04    4.10961e+04    3.66555e+03   -9.32626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85153e+04    3.77565e+05    9.51654e+05   -5.81167e+04   -7.30591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10078e+04   -5.85822e+06    1.18263e+06   -4.67560e+06   -4.64437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.10784e+02    7.42690e+01    4.77786e-06

           Step           Time
        1400000     2800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16765e+04    6.06520e+04    4.12230e+04    3.78354e+03   -9.65796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81484e+04    3.78438e+05    9.45839e+05   -5.81418e+04   -7.30107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14228e+04   -5.85769e+06    1.18375e+06   -4.67394e+06   -4.64422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13235e+02   -2.10967e+02   -3.03977e+01    4.94852e-06

           Step           Time
        1405000     2810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15980e+04    6.00130e+04    4.09056e+04    3.56992e+03   -9.49940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83723e+04    3.78639e+05    9.40390e+05   -5.82137e+04   -7.29940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11509e+04   -5.86247e+06    1.18041e+06   -4.68206e+06   -4.64423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12353e+02   -2.11488e+02   -7.18614e+01    4.84237e-06

           Step           Time
        1410000     2820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16568e+04    5.98137e+04    4.12730e+04    3.62399e+03   -9.52083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82965e+04    3.78208e+05    9.48188e+05   -5.81657e+04   -7.31187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14112e+04   -5.86709e+06    1.18311e+06   -4.68398e+06   -4.64418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13065e+02   -2.11139e+02   -3.41391e+01    4.80748e-06

           Step           Time
        1415000     2830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14292e+04    5.96736e+04    4.12144e+04    3.92035e+03   -9.48884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83339e+04    3.78129e+05    9.51026e+05   -5.81725e+04   -7.31236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11819e+04   -5.86511e+06    1.17924e+06   -4.68588e+06   -4.64405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12041e+02   -2.11189e+02    1.36277e+01    4.77216e-06

           Step           Time
        1420000     2840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15456e+04    6.03563e+04    4.13477e+04    3.58562e+03   -9.69551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86701e+04    3.77808e+05    9.50614e+05   -5.81539e+04   -7.30942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10363e+04   -5.86230e+06    1.18305e+06   -4.67925e+06   -4.64391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.11054e+02    7.71793e+01    4.86472e-06

           Step           Time
        1425000     2850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15308e+04    5.97859e+04    4.11261e+04    3.64500e+03   -9.48028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82117e+04    3.77727e+05    9.49589e+05   -5.81782e+04   -7.31128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09311e+04   -5.86639e+06    1.18202e+06   -4.68437e+06   -4.64387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12777e+02   -2.11230e+02   -1.24862e+01    4.78640e-06

           Step           Time
        1430000     2860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13383e+04    6.03419e+04    4.11064e+04    3.35760e+03   -9.60399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82176e+04    3.78267e+05    9.49954e+05   -5.81633e+04   -7.30830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10699e+04   -5.86242e+06    1.18030e+06   -4.68212e+06   -4.64378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12322e+02   -2.11122e+02    4.30937e+01    4.89952e-06

           Step           Time
        1435000     2870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20175e+04    6.05193e+04    4.15841e+04    3.63480e+03   -9.65196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81885e+04    3.78505e+05    9.46636e+05   -5.81451e+04   -7.30444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09329e+04   -5.86022e+06    1.18668e+06   -4.67353e+06   -4.64370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14012e+02   -2.10990e+02   -5.07381e+01    4.89428e-06

           Step           Time
        1440000     2880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18237e+04    6.03424e+04    4.13818e+04    3.78054e+03   -9.41269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84514e+04    3.78285e+05    9.44268e+05   -5.80745e+04   -7.29950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09859e+04   -5.85767e+06    1.18777e+06   -4.66990e+06   -4.64372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14298e+02   -2.10479e+02   -4.34489e+01    4.84589e-06

           Step           Time
        1445000     2890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20977e+04    6.06695e+04    4.12191e+04    3.62884e+03   -9.54586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80671e+04    3.77436e+05    9.54100e+05   -5.81526e+04   -7.31034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11576e+04   -5.85966e+06    1.18303e+06   -4.67663e+06   -4.64356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.11045e+02    6.16062e+01    4.84198e-06

           Step           Time
        1450000     2900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18070e+04    6.03911e+04    4.12874e+04    3.72233e+03   -9.56177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82125e+04    3.77868e+05    9.48749e+05   -5.81083e+04   -7.30712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10451e+04   -5.86170e+06    1.18222e+06   -4.67948e+06   -4.64348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12831e+02   -2.10724e+02   -8.09886e+00    4.87851e-06

           Step           Time
        1455000     2910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18630e+04    6.05353e+04    4.09772e+04    3.83116e+03   -9.62944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84083e+04    3.78417e+05    9.50415e+05   -5.81408e+04   -7.30294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10405e+04   -5.85523e+06    1.18373e+06   -4.67150e+06   -4.64336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.10959e+02    3.99648e+01    4.90766e-06

           Step           Time
        1460000     2920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15323e+04    6.08321e+04    4.12239e+04    3.68332e+03   -9.57898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82434e+04    3.77116e+05    9.43421e+05   -5.81565e+04   -7.30050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.04809e+04   -5.86170e+06    1.18216e+06   -4.67954e+06   -4.64330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12813e+02   -2.11073e+02   -4.33512e+01    4.90463e-06

           Step           Time
        1465000     2930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20784e+04    5.99348e+04    4.12820e+04    3.61118e+03   -9.51078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82238e+04    3.77206e+05    9.45081e+05   -5.80920e+04   -7.29880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09898e+04   -5.85800e+06    1.18313e+06   -4.67486e+06   -4.64323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13072e+02   -2.10605e+02   -4.69351e+01    4.88495e-06

           Step           Time
        1470000     2940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11683e+04    6.06897e+04    4.16814e+04    3.72217e+03   -9.36451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86338e+04    3.78157e+05    9.44182e+05   -5.81403e+04   -7.30028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09438e+04   -5.85861e+06    1.18664e+06   -4.67197e+06   -4.64318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14000e+02   -2.10955e+02   -1.54762e+01    4.78402e-06

           Step           Time
        1475000     2950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15465e+04    6.02593e+04    4.12454e+04    3.78808e+03   -9.70261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82723e+04    3.77953e+05    9.47137e+05   -5.81592e+04   -7.30386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08634e+04   -5.86066e+06    1.18128e+06   -4.67937e+06   -4.64306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12583e+02   -2.11093e+02    2.50100e+01    4.85838e-06

           Step           Time
        1480000     2960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22568e+04    6.04479e+04    4.15134e+04    3.56328e+03   -9.60566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84126e+04    3.76778e+05    9.44785e+05   -5.81264e+04   -7.29664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12883e+04   -5.85532e+06    1.18276e+06   -4.67257e+06   -4.64298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12973e+02   -2.10855e+02   -2.87129e+01    4.85815e-06

           Step           Time
        1485000     2970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20439e+04    6.10789e+04    4.10014e+04    3.72525e+03   -9.49964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83199e+04    3.76713e+05    9.52286e+05   -5.82221e+04   -7.30657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07266e+04   -5.85840e+06    1.18120e+06   -4.67720e+06   -4.64278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12561e+02   -2.11549e+02    7.42314e+01    4.83527e-06

           Step           Time
        1490000     2980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18737e+04    6.02020e+04    4.13955e+04    3.63773e+03   -9.62202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83436e+04    3.77719e+05    9.44344e+05   -5.80576e+04   -7.29746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11653e+04   -5.85646e+06    1.18239e+06   -4.67407e+06   -4.64285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12876e+02   -2.10356e+02   -3.41747e+01    4.88744e-06

           Step           Time
        1495000     2990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19386e+04    6.02795e+04    4.14224e+04    3.72795e+03   -9.36400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81878e+04    3.77728e+05    9.48013e+05   -5.81807e+04   -7.30438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11618e+04   -5.85946e+06    1.18365e+06   -4.67581e+06   -4.64273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13209e+02   -2.11248e+02   -1.34081e+00    4.88236e-06

           Step           Time
        1500000     3000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15819e+04    6.02658e+04    4.16274e+04    3.76001e+03   -9.60903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81890e+04    3.78297e+05    9.46483e+05   -5.81050e+04   -7.30348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11287e+04   -5.85986e+06    1.18219e+06   -4.67766e+06   -4.64268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.10700e+02   -2.53805e+01    4.88268e-06

           Step           Time
        1505000     3010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19798e+04    6.03880e+04    4.11323e+04    3.55553e+03   -9.49212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82681e+04    3.77166e+05    9.49251e+05   -5.81523e+04   -7.30835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12076e+04   -5.86305e+06    1.18087e+06   -4.68218e+06   -4.64250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12473e+02   -2.11043e+02   -4.19627e+00    4.79072e-06

           Step           Time
        1510000     3020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17304e+04    6.06933e+04    4.11655e+04    3.71366e+03   -9.83661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82551e+04    3.77373e+05    9.51241e+05   -5.81923e+04   -7.30816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14443e+04   -5.86057e+06    1.18289e+06   -4.67768e+06   -4.64248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.11333e+02    8.82077e+01    4.82071e-06

           Step           Time
        1515000     3030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14708e+04    5.99471e+04    4.13813e+04    3.67216e+03   -9.52144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81812e+04    3.78592e+05    9.47233e+05   -5.81319e+04   -7.30368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07516e+04   -5.86011e+06    1.18485e+06   -4.67526e+06   -4.64249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13527e+02   -2.10895e+02   -3.60305e+01    4.87335e-06

           Step           Time
        1520000     3040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14730e+04    6.03692e+04    4.15829e+04    3.68665e+03   -9.64505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84118e+04    3.77841e+05    9.48282e+05   -5.81173e+04   -7.30365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09605e+04   -5.85880e+06    1.18397e+06   -4.67483e+06   -4.64232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13294e+02   -2.10789e+02    3.91954e+01    4.91207e-06

           Step           Time
        1525000     3050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18636e+04    6.01576e+04    4.12728e+04    3.60407e+03   -9.70132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81428e+04    3.77958e+05    9.50465e+05   -5.82384e+04   -7.30952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09658e+04   -5.86303e+06    1.18108e+06   -4.68195e+06   -4.64220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12529e+02   -2.11667e+02    3.54460e+00    4.81761e-06

           Step           Time
        1530000     3060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20315e+04    6.03836e+04    4.10818e+04    3.54968e+03   -9.53711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82699e+04    3.78119e+05    9.50590e+05   -5.81566e+04   -7.30492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11637e+04   -5.85742e+06    1.18497e+06   -4.67245e+06   -4.64215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13558e+02   -2.11073e+02    2.77725e+01    4.96030e-06

           Step           Time
        1535000     3070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16374e+04    6.05294e+04    4.11055e+04    3.64263e+03   -9.51862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82059e+04    3.77644e+05    9.48713e+05   -5.82057e+04   -7.30345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09409e+04   -5.85876e+06    1.18370e+06   -4.67506e+06   -4.64201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13222e+02   -2.11430e+02    6.63258e+01    4.91862e-06

           Step           Time
        1540000     3080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19346e+04    6.02203e+04    4.12298e+04    3.81619e+03   -9.60303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79081e+04    3.78456e+05    9.48094e+05   -5.82526e+04   -7.30771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10035e+04   -5.86290e+06    1.18479e+06   -4.67812e+06   -4.64193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13510e+02   -2.11770e+02   -9.28916e+00    4.78915e-06

Writing checkpoint, step 1541400 at Tue Sep 10 00:20:34 2024


           Step           Time
        1545000     3090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17663e+04    5.99061e+04    4.10982e+04    3.61803e+03   -9.40943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82777e+04    3.79077e+05    9.48508e+05   -5.81387e+04   -7.30502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09407e+04   -5.85938e+06    1.17945e+06   -4.67993e+06   -4.64183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12097e+02   -2.10944e+02    1.33834e+01    4.76905e-06

           Step           Time
        1550000     3100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17486e+04    6.08024e+04    4.12057e+04    3.85682e+03   -9.60721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80624e+04    3.77850e+05    9.53859e+05   -5.81677e+04   -7.30881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10656e+04   -5.85814e+06    1.18169e+06   -4.67645e+06   -4.64174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12689e+02   -2.11154e+02    4.52688e+01    4.83477e-06

           Step           Time
        1555000     3110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14648e+04    5.99820e+04    4.12220e+04    3.62027e+03   -9.61914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81549e+04    3.78154e+05    9.50602e+05   -5.81440e+04   -7.30722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10808e+04   -5.86070e+06    1.18145e+06   -4.67925e+06   -4.64173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.10982e+02    5.26794e+01    4.81697e-06

           Step           Time
        1560000     3120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17711e+04    5.96508e+04    4.10182e+04    3.62324e+03   -9.47921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81098e+04    3.77474e+05    9.46841e+05   -5.81984e+04   -7.30343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08075e+04   -5.86181e+06    1.17909e+06   -4.68272e+06   -4.64164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12002e+02   -2.11377e+02   -2.40933e+01    4.84296e-06

           Step           Time
        1565000     3130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16297e+04    5.98568e+04    4.12146e+04    3.78547e+03   -9.51602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81798e+04    3.77931e+05    9.48979e+05   -5.81900e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12240e+04   -5.86023e+06    1.18199e+06   -4.67824e+06   -4.64159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12769e+02   -2.11316e+02    3.21544e+01    4.84190e-06

           Step           Time
        1570000     3140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19553e+04    6.01589e+04    4.09833e+04    3.65530e+03   -9.53371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82377e+04    3.79544e+05    9.41883e+05   -5.81766e+04   -7.29689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12508e+04   -5.85693e+06    1.18205e+06   -4.67488e+06   -4.64139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12784e+02   -2.11218e+02   -6.77416e+01    4.92813e-06

           Step           Time
        1575000     3150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19709e+04    6.04291e+04    4.11273e+04    3.68941e+03   -9.59779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80336e+04    3.78045e+05    9.49773e+05   -5.81523e+04   -7.30867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07338e+04   -5.86262e+06    1.18492e+06   -4.67770e+06   -4.64141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13545e+02   -2.11042e+02   -2.30397e+01    4.84916e-06

           Step           Time
        1580000     3160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21927e+04    6.05957e+04    4.12491e+04    3.60009e+03   -9.63645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80313e+04    3.78426e+05    9.49376e+05   -5.81602e+04   -7.30360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12412e+04   -5.85669e+06    1.18382e+06   -4.67287e+06   -4.64130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13253e+02   -2.11099e+02    4.29517e+01    4.91930e-06

           Step           Time
        1585000     3170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13401e+04    6.02448e+04    4.08052e+04    3.76222e+03   -9.51451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82720e+04    3.77662e+05    9.49087e+05   -5.81371e+04   -7.30658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11112e+04   -5.86194e+06    1.18218e+06   -4.67976e+06   -4.64124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12821e+02   -2.10932e+02    4.96833e+01    4.82891e-06

           Step           Time
        1590000     3180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21057e+04    5.95171e+04    4.12300e+04    3.73265e+03   -9.40708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82062e+04    3.78742e+05    9.48450e+05   -5.81879e+04   -7.30997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08688e+04   -5.86471e+06    1.18285e+06   -4.68186e+06   -4.64113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12996e+02   -2.11300e+02   -2.75961e+01    4.86090e-06

           Step           Time
        1595000     3190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13815e+04    6.05676e+04    4.11372e+04    3.56467e+03   -9.65570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82727e+04    3.78759e+05    9.43332e+05   -5.81828e+04   -7.29968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10071e+04   -5.85949e+06    1.18294e+06   -4.67655e+06   -4.64111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.11264e+02   -1.19923e+01    4.83216e-06

           Step           Time
        1600000     3200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13836e+04    6.07759e+04    4.09844e+04    3.55050e+03   -9.69265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82490e+04    3.79087e+05    9.47364e+05   -5.81379e+04   -7.30392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13213e+04   -5.85904e+06    1.18229e+06   -4.67675e+06   -4.64102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12848e+02   -2.10938e+02   -1.07527e+01    4.84925e-06

           Step           Time
        1605000     3210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17613e+04    6.00719e+04    4.12035e+04    3.48585e+03   -9.61905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84073e+04    3.78380e+05    9.50081e+05   -5.81530e+04   -7.30689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08861e+04   -5.86039e+06    1.18546e+06   -4.67493e+06   -4.64094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13688e+02   -2.11048e+02    4.01012e+01    4.76613e-06

           Step           Time
        1610000     3220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17745e+04    5.93436e+04    4.11949e+04    3.69428e+03   -9.61052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80942e+04    3.78107e+05    9.49711e+05   -5.81374e+04   -7.30716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08803e+04   -5.86211e+06    1.18215e+06   -4.67996e+06   -4.64092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.10935e+02    7.32615e+00    4.84709e-06

           Step           Time
        1615000     3230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15075e+04    6.05151e+04    4.14244e+04    3.74712e+03   -9.53148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82128e+04    3.78315e+05    9.45172e+05   -5.81030e+04   -7.29665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11823e+04   -5.85421e+06    1.18369e+06   -4.67051e+06   -4.64076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13220e+02   -2.10685e+02    1.06710e+01    4.80209e-06

           Step           Time
        1620000     3240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14272e+04    6.01900e+04    4.12683e+04    3.52461e+03   -9.57086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84413e+04    3.78854e+05    9.46721e+05   -5.81598e+04   -7.30352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10451e+04   -5.85978e+06    1.17909e+06   -4.68070e+06   -4.64060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12002e+02   -2.11097e+02   -1.29213e+01    4.82443e-06

           Step           Time
        1625000     3250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16891e+04    6.01639e+04    4.09852e+04    3.71092e+03   -9.42160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80420e+04    3.78904e+05    9.46449e+05   -5.80535e+04   -7.29727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11431e+04   -5.85366e+06    1.18423e+06   -4.66942e+06   -4.64065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13363e+02   -2.10327e+02   -3.41892e+01    4.92519e-06

           Step           Time
        1630000     3260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17143e+04    6.06404e+04    4.11732e+04    3.64904e+03   -9.60901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82370e+04    3.79063e+05    9.46229e+05   -5.81040e+04   -7.30291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13491e+04   -5.85857e+06    1.18408e+06   -4.67449e+06   -4.64049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13324e+02   -2.10693e+02   -4.80422e+01    4.87907e-06

           Step           Time
        1635000     3270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16726e+04    5.98638e+04    4.14407e+04    3.67998e+03   -9.31228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82219e+04    3.78823e+05    9.49099e+05   -5.81076e+04   -7.30613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07226e+04   -5.86003e+06    1.18597e+06   -4.67405e+06   -4.64044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13824e+02   -2.10718e+02    2.04763e+01    4.85993e-06

           Step           Time
        1640000     3280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14998e+04    6.08059e+04    4.14356e+04    3.69584e+03   -9.64560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82733e+04    3.78744e+05    9.47103e+05   -5.81969e+04   -7.30585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12483e+04   -5.86089e+06    1.18365e+06   -4.67723e+06   -4.64023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13209e+02   -2.11366e+02    1.42660e+01    4.87694e-06

           Step           Time
        1645000     3290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16834e+04    5.92403e+04    4.09664e+04    3.66460e+03   -9.62315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81946e+04    3.79197e+05    9.49987e+05   -5.81680e+04   -7.31386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10552e+04   -5.86766e+06    1.18353e+06   -4.68413e+06   -4.64029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.11156e+02    3.84405e+00    4.76281e-06

           Step           Time
        1650000     3300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16455e+04    5.98730e+04    4.15009e+04    3.69472e+03   -9.65776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82695e+04    3.78753e+05    9.47917e+05   -5.81596e+04   -7.30414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11961e+04   -5.85911e+06    1.17791e+06   -4.68119e+06   -4.64007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11690e+02   -2.11095e+02   -6.09306e+00    4.75362e-06

           Step           Time
        1655000     3310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16046e+04    6.03091e+04    4.11105e+04    3.78289e+03   -9.62796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82871e+04    3.77808e+05    9.42689e+05   -5.80492e+04   -7.29848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09121e+04   -5.85965e+06    1.18213e+06   -4.67752e+06   -4.64001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.10296e+02   -7.63362e+01    4.89042e-06

           Step           Time
        1660000     3320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13975e+04    6.08006e+04    4.11366e+04    3.59205e+03   -9.50184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83107e+04    3.78325e+05    9.51310e+05   -5.82085e+04   -7.30939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08396e+04   -5.86139e+06    1.18294e+06   -4.67845e+06   -4.63988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.11450e+02    3.31238e+01    4.84733e-06

           Step           Time
        1665000     3330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16107e+04    5.98870e+04    4.14050e+04    3.67743e+03   -9.41205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83445e+04    3.79021e+05    9.47655e+05   -5.81534e+04   -7.30300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09520e+04   -5.85802e+06    1.18078e+06   -4.67723e+06   -4.63982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12450e+02   -2.11050e+02    2.73699e+01    4.71741e-06

           Step           Time
        1670000     3340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14350e+04    6.03605e+04    4.13185e+04    3.73350e+03   -9.66064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83123e+04    3.78495e+05    9.45819e+05   -5.81015e+04   -7.30487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11963e+04   -5.86197e+06    1.18638e+06   -4.67559e+06   -4.63980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13931e+02   -2.10674e+02   -4.06789e+01    4.95852e-06

           Step           Time
        1675000     3350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12508e+04    5.96717e+04    4.12479e+04    3.71313e+03   -9.44952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84381e+04    3.79136e+05    9.48652e+05   -5.81559e+04   -7.30694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11044e+04   -5.86133e+06    1.18132e+06   -4.68001e+06   -4.63962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12592e+02   -2.11069e+02    2.90148e+01    4.80027e-06

           Step           Time
        1680000     3360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18451e+04    6.05960e+04    4.10580e+04    3.75949e+03   -9.59241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80569e+04    3.78174e+05    9.47623e+05   -5.81427e+04   -7.30229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10965e+04   -5.85782e+06    1.18474e+06   -4.67308e+06   -4.63965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13497e+02   -2.10973e+02    4.39762e+00    4.89695e-06

           Step           Time
        1685000     3370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18710e+04    6.00706e+04    4.13625e+04    3.83530e+03   -9.48080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83970e+04    3.78826e+05    9.48238e+05   -5.80863e+04   -7.30667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08647e+04   -5.86077e+06    1.18402e+06   -4.67675e+06   -4.63947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13307e+02   -2.10564e+02   -1.92333e+01    4.88474e-06

           Step           Time
        1690000     3380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16165e+04    6.11384e+04    4.09595e+04    3.73211e+03   -9.37449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84440e+04    3.77635e+05    9.48618e+05   -5.81182e+04   -7.30406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09540e+04   -5.85845e+06    1.18431e+06   -4.67414e+06   -4.63941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13385e+02   -2.10795e+02    3.32448e+01    4.91248e-06

           Step           Time
        1695000     3390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14876e+04    5.95937e+04    4.07064e+04    3.78736e+03   -9.42657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83197e+04    3.78257e+05    9.45242e+05   -5.81233e+04   -7.30174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10811e+04   -5.86082e+06    1.17982e+06   -4.68100e+06   -4.63932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12195e+02   -2.10832e+02   -4.57366e+01    4.99704e-06

           Step           Time
        1700000     3400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17466e+04    6.06104e+04    4.12057e+04    3.60974e+03   -9.45899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83539e+04    3.77350e+05    9.46427e+05   -5.81898e+04   -7.30215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09394e+04   -5.85955e+06    1.18346e+06   -4.67610e+06   -4.63924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.11314e+02    2.94001e+00    4.92534e-06

           Step           Time
        1705000     3410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22266e+04    6.01046e+04    4.10985e+04    3.63010e+03   -9.41778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81677e+04    3.77737e+05    9.48537e+05   -5.81070e+04   -7.30162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11756e+04   -5.85646e+06    1.18415e+06   -4.67231e+06   -4.63922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13341e+02   -2.10714e+02    1.63540e+01    4.88015e-06

           Step           Time
        1710000     3420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15477e+04    5.94748e+04    4.11358e+04    3.55975e+03   -9.28449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82251e+04    3.78671e+05    9.42278e+05   -5.80743e+04   -7.29927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11651e+04   -5.86058e+06    1.18129e+06   -4.67928e+06   -4.63909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12584e+02   -2.10477e+02   -6.04627e+01    4.92930e-06

Writing checkpoint, step 1710600 at Tue Sep 10 00:35:34 2024


           Step           Time
        1715000     3430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14988e+04    5.95041e+04    4.13348e+04    3.49601e+03   -9.26675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82768e+04    3.77711e+05    9.46488e+05   -5.81476e+04   -7.30724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08445e+04   -5.86550e+06    1.18274e+06   -4.68276e+06   -4.63907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.11008e+02   -2.25489e+01    4.95150e-06

           Step           Time
        1720000     3440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16983e+04    5.98305e+04    4.12414e+04    3.63516e+03   -9.55099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81944e+04    3.77997e+05    9.51805e+05   -5.81327e+04   -7.31161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09998e+04   -5.86389e+06    1.18442e+06   -4.67947e+06   -4.63888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13413e+02   -2.10900e+02    2.69526e+01    4.91351e-06

           Step           Time
        1725000     3450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18378e+04    6.12353e+04    4.10844e+04    3.73986e+03   -9.44482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82778e+04    3.76763e+05    9.43967e+05   -5.81470e+04   -7.29826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12418e+04   -5.85771e+06    1.18798e+06   -4.66973e+06   -4.63876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14354e+02   -2.11004e+02   -5.03464e+01    4.93112e-06

           Step           Time
        1730000     3460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16981e+04    6.08984e+04    4.12044e+04    3.55233e+03   -9.55298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81566e+04    3.77946e+05    9.50332e+05   -5.81440e+04   -7.30903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10502e+04   -5.86189e+06    1.18080e+06   -4.68110e+06   -4.63872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12454e+02   -2.10982e+02    4.81230e+01    4.93365e-06

           Step           Time
        1735000     3470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17411e+04    6.03536e+04    4.13613e+04    3.60552e+03   -9.40385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82056e+04    3.78239e+05    9.45271e+05   -5.80673e+04   -7.30002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13909e+04   -5.85733e+06    1.18238e+06   -4.67495e+06   -4.63866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12872e+02   -2.10427e+02   -3.60915e+01    4.87513e-06

           Step           Time
        1740000     3480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23527e+04    6.02048e+04    4.13642e+04    3.53100e+03   -9.52495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80533e+04    3.77378e+05    9.48625e+05   -5.82075e+04   -7.30747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11168e+04   -5.86258e+06    1.18578e+06   -4.67680e+06   -4.63847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13771e+02   -2.11443e+02   -1.15078e+01    4.95438e-06

           Step           Time
        1745000     3490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18203e+04    6.04945e+04    4.12472e+04    3.72326e+03   -9.41733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80936e+04    3.77730e+05    9.47005e+05   -5.80800e+04   -7.30343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12139e+04   -5.85960e+06    1.18571e+06   -4.67390e+06   -4.63845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13753e+02   -2.10519e+02   -1.89199e+01    4.88134e-06

           Step           Time
        1750000     3500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16257e+04    6.06608e+04    4.09119e+04    3.67493e+03   -9.52313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80396e+04    3.77437e+05    9.45681e+05   -5.81701e+04   -7.30087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06807e+04   -5.85985e+06    1.18572e+06   -4.67413e+06   -4.63839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13757e+02   -2.11171e+02   -1.22106e+01    4.85579e-06

           Step           Time
        1755000     3510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16003e+04    5.97734e+04    4.11107e+04    3.81649e+03   -9.43683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80390e+04    3.78712e+05    9.47993e+05   -5.81622e+04   -7.31052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09648e+04   -5.86611e+06    1.18406e+06   -4.68205e+06   -4.63829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.11114e+02   -3.79787e+01    4.95535e-06

           Step           Time
        1760000     3520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16890e+04    6.02569e+04    4.14786e+04    3.69225e+03   -9.54372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82194e+04    3.77311e+05    9.45385e+05   -5.80912e+04   -7.30138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13511e+04   -5.85963e+06    1.18306e+06   -4.67657e+06   -4.63821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13053e+02   -2.10600e+02   -4.16495e+01    4.89415e-06

           Step           Time
        1765000     3530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14543e+04    6.06070e+04    4.09508e+04    3.67956e+03   -9.48983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82421e+04    3.78017e+05    9.49799e+05   -5.81387e+04   -7.30582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12963e+04   -5.85940e+06    1.18095e+06   -4.67845e+06   -4.63805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12495e+02   -2.10944e+02    4.05325e+01    4.91465e-06

           Step           Time
        1770000     3540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19461e+04    5.95188e+04    4.14167e+04    3.64194e+03   -9.42390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83147e+04    3.78380e+05    9.52891e+05   -5.82711e+04   -7.31310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10226e+04   -5.86367e+06    1.18283e+06   -4.68083e+06   -4.63800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12993e+02   -2.11905e+02    8.79173e+01    4.94563e-06

           Step           Time
        1775000     3550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15506e+04    6.02047e+04    4.15664e+04    3.67111e+03   -9.78507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80980e+04    3.78142e+05    9.43838e+05   -5.80671e+04   -7.29871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10961e+04   -5.85840e+06    1.18443e+06   -4.67396e+06   -4.63791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13415e+02   -2.10425e+02   -5.85685e+01    4.94164e-06

           Step           Time
        1780000     3560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17253e+04    6.04129e+04    4.13309e+04    3.61958e+03   -9.66586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83835e+04    3.77597e+05    9.45458e+05   -5.80920e+04   -7.29821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12979e+04   -5.85614e+06    1.18305e+06   -4.67309e+06   -4.63785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.10606e+02    8.54567e+00    4.94845e-06

           Step           Time
        1785000     3570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15104e+04    6.07262e+04    4.11811e+04    3.69479e+03   -9.47860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82328e+04    3.78835e+05    9.47665e+05   -5.80958e+04   -7.30336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14089e+04   -5.85768e+06    1.18501e+06   -4.67267e+06   -4.63778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13568e+02   -2.10633e+02    4.22517e+00    4.86413e-06

           Step           Time
        1790000     3580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17340e+04    6.08936e+04    4.10249e+04    3.81724e+03   -9.52872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80431e+04    3.77116e+05    9.46408e+05   -5.81062e+04   -7.30327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13492e+04   -5.86052e+06    1.18330e+06   -4.67722e+06   -4.63763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13115e+02   -2.10709e+02   -3.72613e+01    4.99474e-06

           Step           Time
        1795000     3590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14969e+04    6.01923e+04    4.11582e+04    3.66259e+03   -9.41570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82382e+04    3.78305e+05    9.46696e+05   -5.81197e+04   -7.30006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12563e+04   -5.85659e+06    1.18304e+06   -4.67355e+06   -4.63756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.10806e+02    1.24270e+01    4.96725e-06

           Step           Time
        1800000     3600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19330e+04    6.03261e+04    4.11532e+04    3.63905e+03   -9.61621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81775e+04    3.77442e+05    9.46645e+05   -5.81116e+04   -7.30120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09307e+04   -5.85869e+06    1.18442e+06   -4.67427e+06   -4.63753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13412e+02   -2.10748e+02   -3.70299e+01    4.92913e-06

           Step           Time
        1805000     3610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16163e+04    6.05055e+04    4.11349e+04    3.72572e+03   -9.46643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80982e+04    3.77334e+05    9.48160e+05   -5.81681e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12064e+04   -5.86001e+06    1.18448e+06   -4.67553e+06   -4.63742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13429e+02   -2.11157e+02    3.25265e+01    4.85070e-06

           Step           Time
        1810000     3620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20056e+04    5.98105e+04    4.11014e+04    3.62223e+03   -9.50880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79511e+04    3.78650e+05    9.49288e+05   -5.81193e+04   -7.30638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09160e+04   -5.86066e+06    1.18549e+06   -4.67518e+06   -4.63730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13695e+02   -2.10803e+02   -1.64971e+01    5.00945e-06

           Step           Time
        1815000     3630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13859e+04    6.03571e+04    4.10320e+04    3.54951e+03   -9.59623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81829e+04    3.78687e+05    9.51291e+05   -5.81577e+04   -7.31221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09685e+04   -5.86451e+06    1.18254e+06   -4.68197e+06   -4.63720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.11082e+02    1.74564e+01    4.90574e-06

           Step           Time
        1820000     3640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10137e+04    5.99707e+04    4.11952e+04    3.73607e+03   -9.52074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82798e+04    3.79113e+05    9.48873e+05   -5.81349e+04   -7.30631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10626e+04   -5.86072e+06    1.18118e+06   -4.67954e+06   -4.63715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12555e+02   -2.10916e+02    3.54477e+01    5.01676e-06

           Step           Time
        1825000     3650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18501e+04    6.03302e+04    4.12968e+04    3.75724e+03   -9.30238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80095e+04    3.78345e+05    9.47138e+05   -5.81277e+04   -7.30172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12149e+04   -5.85721e+06    1.18471e+06   -4.67250e+06   -4.63702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13489e+02   -2.10864e+02   -1.57085e+01    4.88588e-06

           Step           Time
        1830000     3660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17549e+04    5.97710e+04    4.13440e+04    3.70441e+03   -9.51833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83381e+04    3.78782e+05    9.46214e+05   -5.81381e+04   -7.30436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09678e+04   -5.86114e+06    1.18605e+06   -4.67509e+06   -4.63701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13844e+02   -2.10939e+02   -3.87856e+01    4.93895e-06

           Step           Time
        1835000     3670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14780e+04    6.04128e+04    4.12900e+04    3.66644e+03   -9.41999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84033e+04    3.77387e+05    9.49452e+05   -5.81895e+04   -7.30674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12603e+04   -5.86100e+06    1.18230e+06   -4.67869e+06   -4.63682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.11312e+02    6.01547e+01    4.88456e-06

           Step           Time
        1840000     3680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17499e+04    6.02077e+04    4.11098e+04    3.62715e+03   -9.47430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81406e+04    3.78082e+05    9.46598e+05   -5.80958e+04   -7.29905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13556e+04   -5.85575e+06    1.18141e+06   -4.67434e+06   -4.63676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12616e+02   -2.10633e+02   -3.02361e+00    4.94072e-06

           Step           Time
        1845000     3690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18425e+04    6.12579e+04    4.10959e+04    3.76345e+03   -9.28051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83070e+04    3.78604e+05    9.44397e+05   -5.81107e+04   -7.29772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10246e+04   -5.85482e+06    1.18498e+06   -4.66985e+06   -4.63664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13559e+02   -2.10741e+02   -2.32289e+01    4.98293e-06

           Step           Time
        1850000     3700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14960e+04    5.99944e+04    4.11152e+04    3.80620e+03   -9.50636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81202e+04    3.78871e+05    9.48426e+05   -5.81596e+04   -7.30694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11940e+04   -5.86158e+06    1.18481e+06   -4.67677e+06   -4.63657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13516e+02   -2.11095e+02    1.70231e+00    4.93834e-06

           Step           Time
        1855000     3710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17924e+04    5.99474e+04    4.09940e+04    3.63510e+03   -9.53386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82919e+04    3.78545e+05    9.48606e+05   -5.81793e+04   -7.30924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10065e+04   -5.86413e+06    1.18286e+06   -4.68127e+06   -4.63645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.11238e+02    9.09179e+00    5.01117e-06

           Step           Time
        1860000     3720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20504e+04    5.99609e+04    4.13192e+04    3.63856e+03   -9.45655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81728e+04    3.78625e+05    9.46914e+05   -5.81462e+04   -7.30081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12628e+04   -5.85646e+06    1.18554e+06   -4.67092e+06   -4.63628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13709e+02   -2.10998e+02   -2.98561e+00    4.86336e-06

           Step           Time
        1865000     3730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12708e+04    6.05942e+04    4.10222e+04    3.53380e+03   -9.55726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82409e+04    3.78752e+05    9.48481e+05   -5.81615e+04   -7.30587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08432e+04   -5.86085e+06    1.18421e+06   -4.67664e+06   -4.63618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13358e+02   -2.11109e+02    3.05156e+01    4.99512e-06

           Step           Time
        1870000     3740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15363e+04    5.97262e+04    4.10684e+04    3.70213e+03   -9.54852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82327e+04    3.78713e+05    9.51521e+05   -5.81930e+04   -7.30925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10395e+04   -5.86145e+06    1.18173e+06   -4.67972e+06   -4.63606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12701e+02   -2.11338e+02    6.11681e+01    4.90920e-06

           Step           Time
        1875000     3750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15623e+04    6.01737e+04    4.09221e+04    3.73074e+03   -9.59735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84204e+04    3.79091e+05    9.45563e+05   -5.80916e+04   -7.30360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12799e+04   -5.86054e+06    1.18354e+06   -4.67701e+06   -4.63604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13179e+02   -2.10603e+02   -5.60252e+01    4.93359e-06

Writing checkpoint, step 1879700 at Tue Sep 10 00:50:34 2024


           Step           Time
        1880000     3760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17186e+04    6.06970e+04    4.09624e+04    3.61770e+03   -9.61518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80248e+04    3.78406e+05    9.45644e+05   -5.81785e+04   -7.30035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11933e+04   -5.85788e+06    1.18411e+06   -4.67377e+06   -4.63592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13330e+02   -2.11232e+02   -3.66720e+00    4.91344e-06

           Step           Time
        1885000     3770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13509e+04    6.03159e+04    4.13861e+04    3.69469e+03   -9.47468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82645e+04    3.79314e+05    9.50488e+05   -5.81852e+04   -7.30990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10501e+04   -5.86169e+06    1.18366e+06   -4.67803e+06   -4.63589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13212e+02   -2.11281e+02    7.19305e+01    4.94908e-06

           Step           Time
        1890000     3780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15999e+04    5.97236e+04    4.09478e+04    3.72561e+03   -9.40583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81451e+04    3.79323e+05    9.47276e+05   -5.81213e+04   -7.30372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11690e+04   -5.85934e+06    1.18179e+06   -4.67756e+06   -4.63580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12715e+02   -2.10818e+02    1.53537e+01    4.92676e-06

           Step           Time
        1895000     3790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17809e+04    6.02937e+04    4.13258e+04    3.65758e+03   -9.44168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81517e+04    3.78314e+05    9.49721e+05   -5.80811e+04   -7.30356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12114e+04   -5.85662e+06    1.18335e+06   -4.67328e+06   -4.63573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13129e+02   -2.10527e+02   -1.56599e+01    4.90899e-06

           Step           Time
        1900000     3800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16971e+04    6.10802e+04    4.11773e+04    3.73870e+03   -9.59555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79853e+04    3.77948e+05    9.45962e+05   -5.81472e+04   -7.30130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09186e+04   -5.85853e+06    1.18156e+06   -4.67697e+06   -4.63553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12656e+02   -2.11005e+02   -2.44024e+01    4.94542e-06

           Step           Time
        1905000     3810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.08967e+04    6.01072e+04    4.12965e+04    3.61596e+03   -9.36912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81883e+04    3.79162e+05    9.44621e+05   -5.81783e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11376e+04   -5.86148e+06    1.18083e+06   -4.68065e+06   -4.63560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12463e+02   -2.11231e+02   -2.55899e+01    4.93338e-06

           Step           Time
        1910000     3820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16969e+04    6.04301e+04    4.11880e+04    3.61278e+03   -9.54418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82563e+04    3.78620e+05    9.43870e+05   -5.81852e+04   -7.30066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10949e+04   -5.85962e+06    1.18274e+06   -4.67687e+06   -4.63541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.11281e+02   -2.75087e+01    4.94916e-06

           Step           Time
        1915000     3830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14680e+04    6.01650e+04    4.12078e+04    3.41658e+03   -9.39539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81962e+04    3.78852e+05    9.50424e+05   -5.81630e+04   -7.31216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12718e+04   -5.86472e+06    1.18318e+06   -4.68154e+06   -4.63530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.11120e+02    3.12627e+01    4.94639e-06

           Step           Time
        1920000     3840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15908e+04    6.09796e+04    4.09925e+04    3.74576e+03   -9.57951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80663e+04    3.78452e+05    9.52910e+05   -5.81502e+04   -7.31028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11298e+04   -5.86015e+06    1.18433e+06   -4.67582e+06   -4.63519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.11027e+02    7.06631e+01    4.92809e-06

           Step           Time
        1925000     3850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15236e+04    5.97744e+04    4.14482e+04    3.61213e+03   -9.46199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83630e+04    3.79286e+05    9.48121e+05   -5.81180e+04   -7.30453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09917e+04   -5.85899e+06    1.17964e+06   -4.67936e+06   -4.63516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12146e+02   -2.10794e+02    1.15773e+01    4.90241e-06

           Step           Time
        1930000     3860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12889e+04    6.04590e+04    4.12769e+04    3.59738e+03   -9.52625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81762e+04    3.79163e+05    9.49494e+05   -5.81601e+04   -7.30631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10587e+04   -5.85948e+06    1.18369e+06   -4.67579e+06   -4.63510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13219e+02   -2.11099e+02    5.13307e+01    5.01179e-06

           Step           Time
        1935000     3870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16690e+04    6.05095e+04    4.15760e+04    3.63966e+03   -9.60736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82389e+04    3.78302e+05    9.46643e+05   -5.81286e+04   -7.30280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11460e+04   -5.85881e+06    1.18525e+06   -4.67356e+06   -4.63503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13632e+02   -2.10871e+02   -2.60222e+01    5.01400e-06

           Step           Time
        1940000     3880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16386e+04    6.08024e+04    4.17354e+04    3.74272e+03   -9.90226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81684e+04    3.78175e+05    9.47196e+05   -5.81371e+04   -7.30076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14056e+04   -5.85594e+06    1.18338e+06   -4.67256e+06   -4.63488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.10932e+02   -9.70259e-01    5.05495e-06

           Step           Time
        1945000     3890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14365e+04    6.10450e+04    4.12550e+04    3.57649e+03   -9.60843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80830e+04    3.79131e+05    9.46674e+05   -5.81391e+04   -7.30500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09658e+04   -5.86058e+06    1.18165e+06   -4.67894e+06   -4.63479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12678e+02   -2.10946e+02    7.47696e+00    4.98514e-06

           Step           Time
        1950000     3900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17996e+04    5.97824e+04    4.13569e+04    3.75818e+03   -9.38811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81094e+04    3.79113e+05    9.44616e+05   -5.81647e+04   -7.29707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10013e+04   -5.85508e+06    1.18180e+06   -4.67328e+06   -4.63473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.11132e+02    2.19342e+01    5.05614e-06

           Step           Time
        1955000     3910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17620e+04    6.05891e+04    4.10553e+04    3.62993e+03   -9.49367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81132e+04    3.77646e+05    9.44915e+05   -5.81735e+04   -7.29889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12845e+04   -5.85756e+06    1.18448e+06   -4.67308e+06   -4.63463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.11196e+02   -1.60983e+01    4.99735e-06

           Step           Time
        1960000     3920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17666e+04    6.09055e+04    4.08672e+04    3.46800e+03   -9.50893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83553e+04    3.77282e+05    9.49013e+05   -5.82175e+04   -7.30800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10055e+04   -5.86306e+06    1.18284e+06   -4.68022e+06   -4.63450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12995e+02   -2.11516e+02    4.02907e+01    4.95652e-06

           Step           Time
        1965000     3930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19373e+04    6.04185e+04    4.15835e+04    3.70795e+03   -9.69755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83363e+04    3.78149e+05    9.49649e+05   -5.81028e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08464e+04   -5.85675e+06    1.18306e+06   -4.67369e+06   -4.63449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.10683e+02    2.95446e+01    4.94706e-06

           Step           Time
        1970000     3940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20662e+04    6.06172e+04    4.16445e+04    3.70730e+03   -9.72994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82131e+04    3.77987e+05    9.49771e+05   -5.81539e+04   -7.30572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15122e+04   -5.85808e+06    1.18791e+06   -4.67017e+06   -4.63430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14336e+02   -2.11054e+02    2.51121e+01    4.93842e-06

           Step           Time
        1975000     3950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15151e+04    6.11689e+04    4.14165e+04    3.77804e+03   -9.56516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82189e+04    3.77868e+05    9.45419e+05   -5.80393e+04   -7.29496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14735e+04   -5.85171e+06    1.18183e+06   -4.66987e+06   -4.63423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12728e+02   -2.10224e+02   -2.60105e+01    4.95911e-06

           Step           Time
        1980000     3960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18907e+04    6.04586e+04    4.11458e+04    3.67267e+03   -9.57208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82978e+04    3.78244e+05    9.45958e+05   -5.82093e+04   -7.30376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11581e+04   -5.86071e+06    1.18197e+06   -4.67875e+06   -4.63423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12763e+02   -2.11456e+02    1.85264e+01    4.93037e-06

           Step           Time
        1985000     3970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18720e+04    6.02431e+04    4.10520e+04    3.72351e+03   -9.68878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82354e+04    3.78799e+05    9.47073e+05   -5.81205e+04   -7.29909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10854e+04   -5.85481e+06    1.18114e+06   -4.67367e+06   -4.63422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12544e+02   -2.10812e+02   -9.35681e+00    4.97553e-06

           Step           Time
        1990000     3980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16206e+04    5.98508e+04    4.15529e+04    3.64799e+03   -9.57176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81475e+04    3.78171e+05    9.48699e+05   -5.81112e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12108e+04   -5.85848e+06    1.18231e+06   -4.67618e+06   -4.63409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12854e+02   -2.10744e+02   -6.45073e+00    4.93038e-06

           Step           Time
        1995000     3990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16830e+04    6.01814e+04    4.12619e+04    3.59401e+03   -9.51286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81052e+04    3.77533e+05    9.47240e+05   -5.81210e+04   -7.30359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11336e+04   -5.86049e+06    1.18135e+06   -4.67914e+06   -4.63401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.10815e+02   -4.02717e+01    4.94470e-06

           Step           Time
        2000000     4000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19267e+04    6.08842e+04    4.13024e+04    3.51409e+03   -9.76396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83402e+04    3.77835e+05    9.45501e+05   -5.80802e+04   -7.30135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10227e+04   -5.85887e+06    1.18264e+06   -4.67623e+06   -4.63391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.10520e+02   -4.17667e+01    4.97544e-06

           Step           Time
        2005000     4010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19801e+04    5.99619e+04    4.10610e+04    3.68409e+03   -9.61137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81276e+04    3.78238e+05    9.46877e+05   -5.81379e+04   -7.30348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10042e+04   -5.86029e+06    1.18303e+06   -4.67726e+06   -4.63382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.10938e+02    4.60080e+00    4.88481e-06

           Step           Time
        2010000     4020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16869e+04    6.01721e+04    4.12532e+04    3.63664e+03   -9.55368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81612e+04    3.78905e+05    9.45329e+05   -5.81350e+04   -7.30172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08665e+04   -5.85940e+06    1.18321e+06   -4.67619e+06   -4.63373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.10917e+02   -2.44838e+01    4.98216e-06

           Step           Time
        2015000     4030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15390e+04    6.05709e+04    4.10884e+04    3.81726e+03   -9.65612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81996e+04    3.78063e+05    9.49576e+05   -5.81397e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13023e+04   -5.85625e+06    1.18518e+06   -4.67107e+06   -4.63356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13613e+02   -2.10951e+02    9.35648e+01    4.95140e-06

           Step           Time
        2020000     4040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18392e+04    6.05110e+04    4.13785e+04    3.65412e+03   -9.51932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81802e+04    3.77239e+05    9.49016e+05   -5.80969e+04   -7.30270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11316e+04   -5.85737e+06    1.18277e+06   -4.67460e+06   -4.63353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.10641e+02   -1.13843e+01    4.98268e-06

           Step           Time
        2025000     4050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17236e+04    6.02998e+04    4.11866e+04    3.60144e+03   -9.39877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82421e+04    3.78161e+05    9.48381e+05   -5.81823e+04   -7.30201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10554e+04   -5.85694e+06    1.18210e+06   -4.67485e+06   -4.63347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.11260e+02    1.97369e+01    4.96837e-06

           Step           Time
        2030000     4060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20485e+04    6.07254e+04    4.13042e+04    3.67948e+03   -9.44295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82093e+04    3.77388e+05    9.47667e+05   -5.81648e+04   -7.30178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11491e+04   -5.85722e+06    1.18394e+06   -4.67328e+06   -4.63332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.11133e+02    9.46938e+00    4.89747e-06

           Step           Time
        2035000     4070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11656e+04    6.00881e+04    4.10018e+04    3.86816e+03   -9.57978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82026e+04    3.79043e+05    9.43856e+05   -5.81373e+04   -7.29828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12061e+04   -5.85757e+06    1.18062e+06   -4.67694e+06   -4.63324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12407e+02   -2.10934e+02   -5.53927e+01    4.93377e-06

           Step           Time
        2040000     4080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15341e+04    6.01167e+04    4.13544e+04    3.65960e+03   -9.68650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83755e+04    3.77639e+05    9.48698e+05   -5.81355e+04   -7.30489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09986e+04   -5.86034e+06    1.18229e+06   -4.67805e+06   -4.63320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.10921e+02    2.57785e+01    4.99485e-06

           Step           Time
        2045000     4090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17323e+04    5.99838e+04    4.09975e+04    3.57022e+03   -9.47951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80361e+04    3.78892e+05    9.48030e+05   -5.81470e+04   -7.30590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08901e+04   -5.86140e+06    1.18236e+06   -4.67904e+06   -4.63311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12867e+02   -2.11004e+02    4.17347e+00    4.93952e-06

Writing checkpoint, step 2048600 at Tue Sep 10 01:05:34 2024


           Step           Time
        2050000     4100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15613e+04    6.03027e+04    4.10226e+04    3.66419e+03   -9.37246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81301e+04    3.77550e+05    9.48449e+05   -5.81153e+04   -7.30627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13862e+04   -5.86169e+06    1.17990e+06   -4.68180e+06   -4.63290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12215e+02   -2.10774e+02    1.01731e+01    4.89537e-06

           Step           Time
        2055000     4110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13295e+04    6.02499e+04    4.12710e+04    3.74919e+03   -9.59662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83659e+04    3.78538e+05    9.45292e+05   -5.81508e+04   -7.30488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08548e+04   -5.86297e+06    1.18380e+06   -4.67918e+06   -4.63285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13247e+02   -2.11031e+02   -2.70589e+01    4.87214e-06

           Step           Time
        2060000     4120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19561e+04    5.99577e+04    4.15355e+04    3.64249e+03   -9.73065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82616e+04    3.78395e+05    9.49696e+05   -5.81566e+04   -7.30398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11834e+04   -5.85724e+06    1.18362e+06   -4.67362e+06   -4.63280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.11074e+02    1.15647e+01    4.95212e-06

           Step           Time
        2065000     4130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18454e+04    6.06859e+04    4.11389e+04    3.69372e+03   -9.36029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81337e+04    3.77130e+05    9.44627e+05   -5.81548e+04   -7.29973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10587e+04   -5.85893e+06    1.18205e+06   -4.67688e+06   -4.63263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12786e+02   -2.11060e+02   -5.16783e+01    5.01356e-06

           Step           Time
        2070000     4140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17130e+04    5.99159e+04    4.11774e+04    3.87916e+03   -9.45540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81864e+04    3.77694e+05    9.46894e+05   -5.81192e+04   -7.30292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13210e+04   -5.85971e+06    1.18426e+06   -4.67545e+06   -4.63264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13370e+02   -2.10803e+02   -1.87663e+01    4.98310e-06

           Step           Time
        2075000     4150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20728e+04    6.03747e+04    4.11394e+04    3.72511e+03   -9.41658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83456e+04    3.78438e+05    9.41272e+05   -5.81468e+04   -7.29749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12830e+04   -5.85840e+06    1.18025e+06   -4.67816e+06   -4.63245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12309e+02   -2.11003e+02   -7.18676e+01    4.90356e-06

           Step           Time
        2080000     4160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15327e+04    5.96490e+04    4.12416e+04    3.51184e+03   -9.82474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82581e+04    3.78158e+05    9.46299e+05   -5.80929e+04   -7.30267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11867e+04   -5.86075e+06    1.18260e+06   -4.67815e+06   -4.63246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.10612e+02   -5.47993e+00    4.87568e-06

           Step           Time
        2085000     4170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14522e+04    5.97584e+04    4.13657e+04    3.62495e+03   -9.50581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83485e+04    3.78138e+05    9.47402e+05   -5.81656e+04   -7.30684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09771e+04   -5.86345e+06    1.17911e+06   -4.68434e+06   -4.63231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12007e+02   -2.11139e+02   -3.99926e+00    4.99340e-06

           Step           Time
        2090000     4180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15634e+04    6.01504e+04    4.10816e+04    3.47962e+03   -9.55565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85229e+04    3.78671e+05    9.50705e+05   -5.82284e+04   -7.31085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11042e+04   -5.86335e+06    1.18445e+06   -4.67890e+06   -4.63215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13420e+02   -2.11594e+02    5.24518e+01    5.04495e-06

           Step           Time
        2095000     4190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16624e+04    6.05453e+04    4.10263e+04    3.71852e+03   -9.50090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83047e+04    3.78926e+05    9.47007e+05   -5.81880e+04   -7.30548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10015e+04   -5.86097e+06    1.18288e+06   -4.67810e+06   -4.63216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13004e+02   -2.11302e+02    1.28489e+01    4.90024e-06

           Step           Time
        2100000     4200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11659e+04    6.06423e+04    4.12627e+04    3.88159e+03   -9.68805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83068e+04    3.78648e+05    9.48668e+05   -5.81816e+04   -7.30738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08787e+04   -5.86180e+06    1.18036e+06   -4.68144e+06   -4.63201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12338e+02   -2.11255e+02    1.61304e+01    4.86932e-06

           Step           Time
        2105000     4210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19655e+04    6.06112e+04    4.09124e+04    3.57856e+03   -9.39303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82797e+04    3.78060e+05    9.47360e+05   -5.81670e+04   -7.30267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10345e+04   -5.85843e+06    1.18335e+06   -4.67508e+06   -4.63191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13130e+02   -2.11149e+02    2.77208e-01    4.93970e-06

           Step           Time
        2110000     4220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19395e+04    6.04922e+04    4.10699e+04    3.64365e+03   -9.66622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83715e+04    3.78724e+05    9.43806e+05   -5.81014e+04   -7.30067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12150e+04   -5.85918e+06    1.18172e+06   -4.67746e+06   -4.63186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12698e+02   -2.10674e+02   -6.44260e+01    4.92096e-06

           Step           Time
        2115000     4230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14048e+04    6.02824e+04    4.11303e+04    3.92482e+03   -9.58360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82539e+04    3.79274e+05    9.47385e+05   -5.81180e+04   -7.30176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09267e+04   -5.85688e+06    1.18449e+06   -4.67239e+06   -4.63180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13431e+02   -2.10794e+02    2.43783e+00    4.93521e-06

           Step           Time
        2120000     4240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19679e+04    6.07283e+04    4.09261e+04    3.71435e+03   -9.68715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84407e+04    3.77842e+05    9.48240e+05   -5.81428e+04   -7.30650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14243e+04   -5.86105e+06    1.18342e+06   -4.67763e+06   -4.63167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13147e+02   -2.10974e+02    1.16576e+01    4.96928e-06

           Step           Time
        2125000     4250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20516e+04    6.05773e+04    4.06944e+04    3.75599e+03   -9.65180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.77866e+04    3.78448e+05    9.42857e+05   -5.80629e+04   -7.29584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15204e+04   -5.85586e+06    1.18355e+06   -4.67231e+06   -4.63160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13181e+02   -2.10394e+02   -7.44493e+01    4.92186e-06

           Step           Time
        2130000     4260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16604e+04    6.07130e+04    4.09529e+04    3.68159e+03   -9.49103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81274e+04    3.78105e+05    9.46000e+05   -5.81154e+04   -7.30472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12498e+04   -5.86184e+06    1.18299e+06   -4.67885e+06   -4.63153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.10775e+02   -6.30299e+01    4.91947e-06

           Step           Time
        2135000     4270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18890e+04    6.06628e+04    4.10387e+04    3.60757e+03   -9.46714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82248e+04    3.77611e+05    9.48970e+05   -5.81867e+04   -7.30390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14010e+04   -5.85815e+06    1.18643e+06   -4.67172e+06   -4.63143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13945e+02   -2.11292e+02    5.84831e+01    4.91758e-06

           Step           Time
        2140000     4280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21049e+04    6.07821e+04    4.10677e+04    3.67239e+03   -9.47627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81773e+04    3.78103e+05    9.44785e+05   -5.82074e+04   -7.30065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09760e+04   -5.85866e+06    1.18696e+06   -4.67170e+06   -4.63135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14086e+02   -2.11442e+02   -1.29020e+01    5.02057e-06

           Step           Time
        2145000     4290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16876e+04    5.99225e+04    4.12947e+04    3.67229e+03   -9.59393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81597e+04    3.78251e+05    9.42914e+05   -5.80479e+04   -7.29801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12156e+04   -5.85853e+06    1.17937e+06   -4.67916e+06   -4.63124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12077e+02   -2.10287e+02   -7.27610e+01    4.95444e-06

           Step           Time
        2150000     4300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11021e+04    6.03457e+04    4.10034e+04    3.61559e+03   -9.50756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84283e+04    3.78761e+05    9.44349e+05   -5.81701e+04   -7.30284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09960e+04   -5.86192e+06    1.18113e+06   -4.68079e+06   -4.63120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12541e+02   -2.11171e+02   -2.73831e+01    4.92670e-06

           Step           Time
        2155000     4310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16058e+04    6.02771e+04    4.12501e+04    3.50120e+03   -9.41767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80022e+04    3.77805e+05    9.48849e+05   -5.81994e+04   -7.30785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10805e+04   -5.86309e+06    1.18521e+06   -4.67788e+06   -4.63111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13621e+02   -2.11384e+02    2.03049e+01    5.04197e-06

           Step           Time
        2160000     4320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18316e+04    6.06819e+04    4.12140e+04    3.74283e+03   -9.49028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80905e+04    3.78101e+05    9.49947e+05   -5.81832e+04   -7.30590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11637e+04   -5.85880e+06    1.18027e+06   -4.67853e+06   -4.63098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12314e+02   -2.11266e+02    2.44550e+01    4.89448e-06

           Step           Time
        2165000     4330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16332e+04    6.05235e+04    4.11403e+04    3.81735e+03   -9.43535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79545e+04    3.77396e+05    9.50468e+05   -5.82024e+04   -7.31074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09461e+04   -5.86450e+06    1.18164e+06   -4.68286e+06   -4.63093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.11406e+02    2.25325e+01    5.00315e-06

           Step           Time
        2170000     4340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15800e+04    6.08348e+04    4.06952e+04    3.68620e+03   -9.51740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82259e+04    3.78345e+05    9.48062e+05   -5.81471e+04   -7.30455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12347e+04   -5.85955e+06    1.18593e+06   -4.67363e+06   -4.63081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13811e+02   -2.11005e+02    8.98536e+00    5.02750e-06

           Step           Time
        2175000     4350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17976e+04    6.03375e+04    4.09198e+04    3.65640e+03   -9.44130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79805e+04    3.78554e+05    9.43724e+05   -5.81353e+04   -7.30032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11406e+04   -5.85978e+06    1.18624e+06   -4.67354e+06   -4.63079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13894e+02   -2.10919e+02   -5.98697e+01    4.99180e-06

           Step           Time
        2180000     4360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13904e+04    5.98967e+04    4.12304e+04    3.69632e+03   -9.55324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83611e+04    3.79100e+05    9.50473e+05   -5.81316e+04   -7.30994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10538e+04   -5.86242e+06    1.17944e+06   -4.68299e+06   -4.63055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12093e+02   -2.10893e+02    2.88811e+01    4.93795e-06

           Step           Time
        2185000     4370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15935e+04    6.04501e+04    4.11002e+04    3.80726e+03   -9.34991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83425e+04    3.78488e+05    9.47396e+05   -5.81227e+04   -7.30248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10890e+04   -5.85769e+06    1.18765e+06   -4.67004e+06   -4.63055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14267e+02   -2.10828e+02   -1.30574e-01    4.97358e-06

           Step           Time
        2190000     4380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14608e+04    5.99674e+04    4.11415e+04    3.79982e+03   -9.50537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83792e+04    3.78898e+05    9.39916e+05   -5.81222e+04   -7.29622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09813e+04   -5.85930e+06    1.18258e+06   -4.67672e+06   -4.63046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12925e+02   -2.10824e+02   -5.62011e+01    4.94849e-06

           Step           Time
        2195000     4390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19605e+04    6.09371e+04    4.12496e+04    3.73745e+03   -9.61775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84182e+04    3.78397e+05    9.47797e+05   -5.81898e+04   -7.30268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06345e+04   -5.85735e+06    1.18223e+06   -4.67512e+06   -4.63025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12834e+02   -2.11314e+02    1.71941e+01    4.91914e-06

           Step           Time
        2200000     4400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16800e+04    6.05654e+04    4.14971e+04    3.64156e+03   -9.64065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83540e+04    3.78048e+05    9.54258e+05   -5.81785e+04   -7.31317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11164e+04   -5.86183e+06    1.18359e+06   -4.67824e+06   -4.63029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13192e+02   -2.11232e+02    3.70530e+01    4.96509e-06

           Step           Time
        2205000     4410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24062e+04    6.04027e+04    4.10715e+04    3.70372e+03   -9.59452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83764e+04    3.78245e+05    9.49144e+05   -5.82004e+04   -7.30364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12134e+04   -5.85687e+06    1.18475e+06   -4.67212e+06   -4.63012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13501e+02   -2.11391e+02    5.27688e+01    4.97958e-06

           Step           Time
        2210000     4420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15804e+04    6.02131e+04    4.09461e+04    3.83047e+03   -9.50187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82302e+04    3.79202e+05    9.47507e+05   -5.81180e+04   -7.30567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13127e+04   -5.86047e+06    1.18107e+06   -4.67940e+06   -4.63005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12526e+02   -2.10794e+02    1.03003e+01    4.94569e-06

           Step           Time
        2215000     4430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17890e+04    5.99669e+04    4.10371e+04    3.79382e+03   -9.34733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82320e+04    3.77704e+05    9.46625e+05   -5.80364e+04   -7.29864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12809e+04   -5.85559e+06    1.18254e+06   -4.67305e+06   -4.62992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.10203e+02   -3.97514e+01    4.94764e-06

Writing checkpoint, step 2217600 at Tue Sep 10 01:20:33 2024


           Step           Time
        2220000     4440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17294e+04    5.87246e+04    4.12026e+04    3.78003e+03   -9.51015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82930e+04    3.78716e+05    9.46135e+05   -5.81701e+04   -7.30608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12085e+04   -5.86397e+06    1.18292e+06   -4.68105e+06   -4.62989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.11172e+02   -4.69000e+01    5.00750e-06

           Step           Time
        2225000     4450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15609e+04    6.06055e+04    4.12848e+04    3.76323e+03   -9.56217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81630e+04    3.78337e+05    9.49988e+05   -5.81965e+04   -7.30821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09893e+04   -5.86128e+06    1.18529e+06   -4.67599e+06   -4.62978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13641e+02   -2.11363e+02    3.42808e+01    4.95361e-06

           Step           Time
        2230000     4460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20550e+04    6.02058e+04    4.12710e+04    3.66376e+03   -9.47770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80755e+04    3.78307e+05    9.42561e+05   -5.81950e+04   -7.29481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13946e+04   -5.85495e+06    1.18064e+06   -4.67431e+06   -4.62968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12413e+02   -2.11352e+02   -3.61256e+01    4.91629e-06

           Step           Time
        2235000     4470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19534e+04    6.03234e+04    4.15764e+04    3.63081e+03   -9.55527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80366e+04    3.77745e+05    9.48591e+05   -5.82157e+04   -7.30704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10767e+04   -5.86188e+06    1.18764e+06   -4.67424e+06   -4.62971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14265e+02   -2.11502e+02    1.30963e+01    4.92134e-06

           Step           Time
        2240000     4480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16210e+04    6.06110e+04    4.10100e+04    3.59204e+03   -9.42649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82549e+04    3.77939e+05    9.46985e+05   -5.82390e+04   -7.30029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10229e+04   -5.85692e+06    1.18376e+06   -4.67316e+06   -4.62959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13237e+02   -2.11671e+02    4.66831e+01    5.06784e-06

           Step           Time
        2245000     4490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18572e+04    6.01124e+04    4.13796e+04    3.71828e+03   -9.55317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82501e+04    3.78151e+05    9.50239e+05   -5.82081e+04   -7.30709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09643e+04   -5.86018e+06    1.18296e+06   -4.67722e+06   -4.62946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.11447e+02    4.68427e+01    4.85358e-06

           Step           Time
        2250000     4500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15849e+04    6.04001e+04    4.15054e+04    3.65114e+03   -9.57089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83347e+04    3.78547e+05    9.50317e+05   -5.80661e+04   -7.30390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11049e+04   -5.85609e+06    1.18089e+06   -4.67519e+06   -4.62930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12479e+02   -2.10418e+02    2.30170e+01    4.84841e-06

           Step           Time
        2255000     4510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17120e+04    5.96192e+04    4.15894e+04    3.78271e+03   -9.75458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84738e+04    3.78080e+05    9.52225e+05   -5.81473e+04   -7.30964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11616e+04   -5.86090e+06    1.18127e+06   -4.67963e+06   -4.62925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12578e+02   -2.11006e+02    8.08912e+01    4.97628e-06

           Step           Time
        2260000     4520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14270e+04    6.01331e+04    4.13854e+04    3.60287e+03   -9.55040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83000e+04    3.77837e+05    9.48035e+05   -5.81234e+04   -7.30932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09175e+04   -5.86536e+06    1.18287e+06   -4.68248e+06   -4.62917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.10833e+02   -1.34936e+01    4.99184e-06

           Step           Time
        2265000     4530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17179e+04    6.02570e+04    4.12742e+04    3.87952e+03   -9.52871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82026e+04    3.78617e+05    9.45151e+05   -5.81293e+04   -7.30096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14262e+04   -5.85809e+06    1.18416e+06   -4.67393e+06   -4.62906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13344e+02   -2.10875e+02   -1.50259e+01    4.95213e-06

           Step           Time
        2270000     4540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17174e+04    6.04304e+04    4.09525e+04    3.63582e+03   -9.55354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84290e+04    3.78698e+05    9.47376e+05   -5.81792e+04   -7.29852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10195e+04   -5.85400e+06    1.18207e+06   -4.67193e+06   -4.62894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.11237e+02    5.60841e+01    4.88298e-06

           Step           Time
        2275000     4550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09681e+04    6.06499e+04    4.10711e+04    3.67884e+03   -9.74238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83409e+04    3.77405e+05    9.43779e+05   -5.81222e+04   -7.29913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13579e+04   -5.85975e+06    1.18258e+06   -4.67717e+06   -4.62896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.10824e+02   -2.84645e+01    4.91757e-06

           Step           Time
        2280000     4560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17422e+04    6.04598e+04    4.09751e+04    3.62626e+03   -9.72666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83451e+04    3.78245e+05    9.51378e+05   -5.81576e+04   -7.30803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14485e+04   -5.85970e+06    1.18319e+06   -4.67650e+06   -4.62877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.11081e+02    3.49573e+01    4.95666e-06

           Step           Time
        2285000     4570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16086e+04    6.02786e+04    4.11750e+04    3.60901e+03   -9.49554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81957e+04    3.77937e+05    9.51310e+05   -5.80875e+04   -7.30823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09877e+04   -5.86071e+06    1.18493e+06   -4.67578e+06   -4.62871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13548e+02   -2.10573e+02    4.62386e+01    4.99495e-06

           Step           Time
        2290000     4580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12802e+04    6.02025e+04    4.11928e+04    3.77017e+03   -9.32394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81119e+04    3.78822e+05    9.47979e+05   -5.81367e+04   -7.30816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10787e+04   -5.86319e+06    1.18381e+06   -4.67937e+06   -4.62857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.10929e+02    7.69582e+00    4.97708e-06

           Step           Time
        2295000     4590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20750e+04    5.97889e+04    4.10695e+04    3.66393e+03   -9.69076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84218e+04    3.78489e+05    9.41784e+05   -5.81277e+04   -7.29451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11408e+04   -5.85590e+06    1.18407e+06   -4.67183e+06   -4.62857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13320e+02   -2.10864e+02   -4.04461e+01    5.05607e-06

           Step           Time
        2300000     4600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18355e+04    6.04895e+04    4.08667e+04    3.67660e+03   -9.48399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81710e+04    3.77428e+05    9.48989e+05   -5.82009e+04   -7.30505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11848e+04   -5.86009e+06    1.18074e+06   -4.67935e+06   -4.62841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12438e+02   -2.11395e+02    1.58283e+01    4.90770e-06

           Step           Time
        2305000     4610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13198e+04    6.09270e+04    4.11772e+04    3.57005e+03   -9.66913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83032e+04    3.76598e+05    9.51777e+05   -5.81904e+04   -7.30939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11983e+04   -5.86238e+06    1.18069e+06   -4.68169e+06   -4.62829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12426e+02   -2.11319e+02    8.37937e+01    4.97378e-06

           Step           Time
        2310000     4620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15501e+04    6.01626e+04    4.09778e+04    3.70188e+03   -9.52703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83897e+04    3.78232e+05    9.47610e+05   -5.81490e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13305e+04   -5.85942e+06    1.18505e+06   -4.67438e+06   -4.62828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13579e+02   -2.11019e+02    3.74888e+01    5.00729e-06

           Step           Time
        2315000     4630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17151e+04    5.95265e+04    4.09609e+04    3.64383e+03   -9.39370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83169e+04    3.78681e+05    9.47010e+05   -5.81519e+04   -7.30419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11673e+04   -5.86072e+06    1.18548e+06   -4.67524e+06   -4.62822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13694e+02   -2.11039e+02    4.00715e+00    4.91911e-06

           Step           Time
        2320000     4640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14318e+04    6.01672e+04    4.13716e+04    3.72348e+03   -9.74837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81535e+04    3.77518e+05    9.48698e+05   -5.81318e+04   -7.30572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10335e+04   -5.86150e+06    1.18182e+06   -4.67968e+06   -4.62816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12725e+02   -2.10894e+02    1.41504e+01    5.10135e-06

           Step           Time
        2325000     4650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16166e+04    5.99452e+04    4.11775e+04    3.76383e+03   -9.58146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82767e+04    3.78153e+05    9.44954e+05   -5.81816e+04   -7.29729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12575e+04   -5.85591e+06    1.18185e+06   -4.67405e+06   -4.62805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12733e+02   -2.11255e+02   -1.02371e+01    4.99682e-06

           Step           Time
        2330000     4660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18807e+04    6.04348e+04    4.13455e+04    3.69306e+03   -9.73834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81243e+04    3.78009e+05    9.49867e+05   -5.82019e+04   -7.30329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16413e+04   -5.85624e+06    1.18527e+06   -4.67097e+06   -4.62792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13637e+02   -2.11402e+02    4.62478e+01    4.94020e-06

           Step           Time
        2335000     4670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14713e+04    6.05678e+04    4.12632e+04    3.59573e+03   -9.74707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84826e+04    3.78380e+05    9.45564e+05   -5.81364e+04   -7.30542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13791e+04   -5.86260e+06    1.18394e+06   -4.67866e+06   -4.62785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13286e+02   -2.10927e+02   -3.79305e+01    4.97586e-06

           Step           Time
        2340000     4680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18228e+04    6.01868e+04    4.10245e+04    3.64741e+03   -9.52842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81049e+04    3.78292e+05    9.52407e+05   -5.81596e+04   -7.31382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10171e+04   -5.86500e+06    1.18105e+06   -4.68395e+06   -4.62777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12520e+02   -2.11096e+02    2.61905e+01    4.93250e-06

           Step           Time
        2345000     4690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16565e+04    6.08889e+04    4.09551e+04    3.77623e+03   -9.63571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80961e+04    3.78577e+05    9.48293e+05   -5.81795e+04   -7.30215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13509e+04   -5.85637e+06    1.18527e+06   -4.67110e+06   -4.62771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13637e+02   -2.11240e+02   -4.77165e+00    4.93523e-06

           Step           Time
        2350000     4700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17730e+04    6.06214e+04    4.11038e+04    3.69023e+03   -9.26581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81776e+04    3.78084e+05    9.48337e+05   -5.80856e+04   -7.30425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11603e+04   -5.85865e+06    1.18324e+06   -4.67541e+06   -4.62754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.10559e+02   -2.68200e+00    5.10226e-06

           Step           Time
        2355000     4710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16482e+04    6.06839e+04    4.12899e+04    3.77738e+03   -9.39953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82928e+04    3.79114e+05    9.45657e+05   -5.82562e+04   -7.30422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10548e+04   -5.86036e+06    1.18334e+06   -4.67702e+06   -4.62741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.11796e+02    2.94481e+01    4.98269e-06

           Step           Time
        2360000     4720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19422e+04    5.98275e+04    4.12596e+04    3.65252e+03   -9.45372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82521e+04    3.77900e+05    9.47119e+05   -5.81125e+04   -7.30485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09200e+04   -5.86154e+06    1.18118e+06   -4.68036e+06   -4.62733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12556e+02   -2.10754e+02   -2.73436e+01    4.92384e-06

           Step           Time
        2365000     4730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15003e+04    6.04171e+04    4.10678e+04    3.60891e+03   -9.58508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82145e+04    3.78062e+05    9.52500e+05   -5.82512e+04   -7.31132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09455e+04   -5.86284e+06    1.17964e+06   -4.68320e+06   -4.62722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12148e+02   -2.11760e+02    7.02847e+01    4.90627e-06

           Step           Time
        2370000     4740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17273e+04    6.02484e+04    4.11504e+04    3.59624e+03   -9.62288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82422e+04    3.77354e+05    9.49297e+05   -5.81897e+04   -7.30658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11406e+04   -5.86163e+06    1.18172e+06   -4.67991e+06   -4.62716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.11314e+02    1.98625e+01    4.96211e-06

           Step           Time
        2375000     4750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20996e+04    5.99903e+04    4.10401e+04    3.55928e+03   -9.53980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81910e+04    3.77432e+05    9.47340e+05   -5.81269e+04   -7.30477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09496e+04   -5.86183e+06    1.18171e+06   -4.68012e+06   -4.62702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12695e+02   -2.10859e+02   -3.62303e+01    4.83854e-06

           Step           Time
        2380000     4760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15554e+04    6.04511e+04    4.14704e+04    3.63223e+03   -9.48248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82060e+04    3.78098e+05    9.48443e+05   -5.81621e+04   -7.30393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08085e+04   -5.85891e+06    1.18107e+06   -4.67785e+06   -4.62701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12525e+02   -2.11113e+02    4.38719e+01    4.92244e-06

           Step           Time
        2385000     4770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15811e+04    6.04808e+04    4.11404e+04    3.67482e+03   -9.39213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81393e+04    3.78743e+05    9.48171e+05   -5.81648e+04   -7.30415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11537e+04   -5.85863e+06    1.18254e+06   -4.67609e+06   -4.62692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.11133e+02    3.09433e+01    4.92725e-06

Writing checkpoint, step 2386600 at Tue Sep 10 01:35:33 2024


           Step           Time
        2390000     4780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15783e+04    5.99697e+04    4.10954e+04    3.72909e+03   -9.65113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80659e+04    3.78066e+05    9.45169e+05   -5.82143e+04   -7.30275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12948e+04   -5.86165e+06    1.18297e+06   -4.67868e+06   -4.62680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13029e+02   -2.11492e+02    1.94083e+00    4.98436e-06

           Step           Time
        2395000     4790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19988e+04    6.02810e+04    4.11476e+04    3.62157e+03   -9.69373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78841e+04    3.77443e+05    9.45614e+05   -5.81389e+04   -7.29745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11873e+04   -5.85610e+06    1.17877e+06   -4.67733e+06   -4.62670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11918e+02   -2.10945e+02   -3.35254e+01    4.95338e-06

           Step           Time
        2400000     4800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17176e+04    6.08862e+04    4.11736e+04    3.67078e+03   -9.67268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82794e+04    3.78275e+05    9.46417e+05   -5.81588e+04   -7.29925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12899e+04   -5.85537e+06    1.18444e+06   -4.67093e+06   -4.62666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13417e+02   -2.11089e+02    3.38611e+01    4.98031e-06

           Step           Time
        2405000     4810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16328e+04    6.05338e+04    4.09509e+04    3.61498e+03   -9.55281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81122e+04    3.79190e+05    9.46377e+05   -5.81468e+04   -7.30237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10359e+04   -5.85863e+06    1.18306e+06   -4.67557e+06   -4.62656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13053e+02   -2.11002e+02   -4.66634e+01    4.93263e-06

           Step           Time
        2410000     4820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17200e+04    6.02153e+04    4.11115e+04    3.79758e+03   -9.59321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83730e+04    3.77945e+05    9.45420e+05   -5.80676e+04   -7.30353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10960e+04   -5.86151e+06    1.18089e+06   -4.68063e+06   -4.62648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12477e+02   -2.10429e+02   -6.06342e+01    4.85038e-06

           Step           Time
        2415000     4830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18850e+04    6.05692e+04    4.07803e+04    3.56411e+03   -9.66245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81187e+04    3.77165e+05    9.48860e+05   -5.81860e+04   -7.30408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08855e+04   -5.86010e+06    1.18028e+06   -4.67982e+06   -4.62638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12317e+02   -2.11287e+02    1.14923e+01    4.87678e-06

           Step           Time
        2420000     4840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15404e+04    5.96870e+04    4.09627e+04    3.67062e+03   -9.67747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82895e+04    3.78350e+05    9.53554e+05   -5.81406e+04   -7.31317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08845e+04   -5.86405e+06    1.18303e+06   -4.68102e+06   -4.62627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.10958e+02    4.70700e+01    4.84439e-06

           Step           Time
        2425000     4850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15941e+04    6.01039e+04    4.11701e+04    3.63545e+03   -9.68700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84239e+04    3.78466e+05    9.47851e+05   -5.81280e+04   -7.30618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12818e+04   -5.86147e+06    1.18298e+06   -4.67849e+06   -4.62614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.10866e+02    1.90408e+01    4.86809e-06

           Step           Time
        2430000     4860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16932e+04    6.07728e+04    4.11045e+04    3.85405e+03   -9.68241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81918e+04    3.78452e+05    9.50821e+05   -5.81342e+04   -7.30953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10858e+04   -5.86137e+06    1.18228e+06   -4.67909e+06   -4.62610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.10911e+02    9.06128e+00    4.94806e-06

           Step           Time
        2435000     4870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21623e+04    5.95860e+04    4.11398e+04    3.58496e+03   -9.59472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80750e+04    3.79493e+05    9.49274e+05   -5.80333e+04   -7.30834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13753e+04   -5.86128e+06    1.18499e+06   -4.67628e+06   -4.62599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13564e+02   -2.10181e+02   -4.70453e+01    4.90572e-06

           Step           Time
        2440000     4880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16415e+04    6.03932e+04    4.12899e+04    3.66675e+03   -9.54315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81433e+04    3.78418e+05    9.40518e+05   -5.81801e+04   -7.29681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08943e+04   -5.85956e+06    1.18329e+06   -4.67628e+06   -4.62591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13112e+02   -2.11244e+02   -7.85938e+01    4.99795e-06

           Step           Time
        2445000     4890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19363e+04    6.03210e+04    4.11099e+04    3.78651e+03   -9.61085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80280e+04    3.78174e+05    9.48143e+05   -5.81486e+04   -7.30684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14543e+04   -5.86164e+06    1.18052e+06   -4.68112e+06   -4.62580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12380e+02   -2.11016e+02   -3.69855e+01    4.93208e-06

           Step           Time
        2450000     4900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21974e+04    6.04917e+04    4.16230e+04    3.79647e+03   -9.74146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79413e+04    3.78216e+05    9.45860e+05   -5.80953e+04   -7.29879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10569e+04   -5.85544e+06    1.18517e+06   -4.67027e+06   -4.62573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13612e+02   -2.10629e+02   -3.06142e+01    4.94409e-06

           Step           Time
        2455000     4910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15066e+04    6.03905e+04    4.12846e+04    3.82583e+03   -9.53529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82083e+04    3.79179e+05    9.47381e+05   -5.81539e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12400e+04   -5.85899e+06    1.18249e+06   -4.67650e+06   -4.62561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.11054e+02    8.67083e-01    4.90518e-06

           Step           Time
        2460000     4920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11369e+04    5.99781e+04    4.13148e+04    3.76975e+03   -9.56024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83312e+04    3.78666e+05    9.44291e+05   -5.80154e+04   -7.30030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16387e+04   -5.85875e+06    1.18294e+06   -4.67581e+06   -4.62564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.10051e+02   -5.86243e+01    4.89204e-06

           Step           Time
        2465000     4930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11846e+04    5.96163e+04    4.10324e+04    3.77506e+03   -9.66039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84520e+04    3.78560e+05    9.49207e+05   -5.82379e+04   -7.31105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13170e+04   -5.86580e+06    1.18250e+06   -4.68330e+06   -4.62552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12905e+02   -2.11664e+02    5.79725e+01    4.92468e-06

           Step           Time
        2470000     4940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20117e+04    5.98933e+04    4.12677e+04    3.72763e+03   -9.56367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82481e+04    3.78032e+05    9.48465e+05   -5.82461e+04   -7.30500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09802e+04   -5.86019e+06    1.18034e+06   -4.67985e+06   -4.62551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12333e+02   -2.11723e+02   -2.33913e+00    4.86171e-06

           Step           Time
        2475000     4950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15818e+04    6.05758e+04    4.11792e+04    3.65902e+03   -9.62491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80566e+04    3.77402e+05    9.47069e+05   -5.81720e+04   -7.30322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09277e+04   -5.86056e+06    1.18242e+06   -4.67814e+06   -4.62539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.11185e+02   -5.39122e+00    4.92778e-06

           Step           Time
        2480000     4960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17278e+04    6.02869e+04    4.11142e+04    3.67547e+03   -9.53574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82484e+04    3.77130e+05    9.43895e+05   -5.80911e+04   -7.29719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11241e+04   -5.85762e+06    1.18466e+06   -4.67296e+06   -4.62532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13475e+02   -2.10599e+02   -3.62089e+01    5.04193e-06

           Step           Time
        2485000     4970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22975e+04    5.95790e+04    4.09824e+04    3.76948e+03   -9.41760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79486e+04    3.77557e+05    9.47497e+05   -5.81365e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09621e+04   -5.86199e+06    1.18210e+06   -4.67990e+06   -4.62519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12797e+02   -2.10928e+02   -1.37967e+01    4.99366e-06

           Step           Time
        2490000     4980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15866e+04    6.04862e+04    4.12572e+04    3.79381e+03   -9.68484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81990e+04    3.77600e+05    9.49015e+05   -5.82283e+04   -7.30547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08580e+04   -5.86058e+06    1.18378e+06   -4.67681e+06   -4.62507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13242e+02   -2.11594e+02    8.35042e+00    4.90763e-06

           Step           Time
        2495000     4990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14732e+04    6.02386e+04    4.07030e+04    3.70319e+03   -9.33268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84976e+04    3.78718e+05    9.52918e+05   -5.81850e+04   -7.31102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12622e+04   -5.86102e+06    1.18079e+06   -4.68023e+06   -4.62496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12453e+02   -2.11280e+02    8.70181e+01    4.82298e-06

           Step           Time
        2500000     5000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19437e+04    6.00104e+04    4.11216e+04    3.67872e+03   -9.81268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83658e+04    3.78106e+05    9.51447e+05   -5.82636e+04   -7.31070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11495e+04   -5.86296e+06    1.18210e+06   -4.68086e+06   -4.62497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.11850e+02    5.09641e+01    4.87217e-06

           Step           Time
        2505000     5010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17483e+04    6.03881e+04    4.06768e+04    3.68068e+03   -9.34838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79591e+04    3.77965e+05    9.47123e+05   -5.81084e+04   -7.30592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09198e+04   -5.86291e+06    1.18128e+06   -4.68163e+06   -4.62490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12581e+02   -2.10724e+02   -5.48909e+01    4.79647e-06

           Step           Time
        2510000     5020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15920e+04    6.05549e+04    4.08434e+04    3.70676e+03   -9.51304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82726e+04    3.77899e+05    9.46544e+05   -5.80861e+04   -7.30279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13178e+04   -5.85966e+06    1.18327e+06   -4.67639e+06   -4.62473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13108e+02   -2.10563e+02   -8.76656e+00    4.93603e-06

           Step           Time
        2515000     5030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18997e+04    5.96771e+04    4.13353e+04    3.63963e+03   -9.48782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81081e+04    3.78711e+05    9.48372e+05   -5.81327e+04   -7.30419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15583e+04   -5.85851e+06    1.18117e+06   -4.67734e+06   -4.62470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12552e+02   -2.10900e+02    1.90690e+01    4.97405e-06

           Step           Time
        2520000     5040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19811e+04    5.97768e+04    4.09446e+04    3.67027e+03   -9.48545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82362e+04    3.78390e+05    9.46709e+05   -5.81813e+04   -7.30096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11579e+04   -5.85776e+06    1.18189e+06   -4.67587e+06   -4.62459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12744e+02   -2.11252e+02   -3.06787e+00    4.94945e-06

           Step           Time
        2525000     5050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17485e+04    6.04411e+04    4.09036e+04    3.70070e+03   -9.59527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80409e+04    3.77508e+05    9.44578e+05   -5.81473e+04   -7.30278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08802e+04   -5.86273e+06    1.18352e+06   -4.67921e+06   -4.62457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13174e+02   -2.11006e+02   -5.05237e+01    4.93452e-06

           Step           Time
        2530000     5060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17784e+04    6.07667e+04    4.11853e+04    3.72882e+03   -9.39405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79962e+04    3.78218e+05    9.49846e+05   -5.81240e+04   -7.31036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09701e+04   -5.86339e+06    1.18093e+06   -4.68246e+06   -4.62437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12488e+02   -2.10838e+02    1.26871e+01    4.87632e-06

           Step           Time
        2535000     5070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18765e+04    5.96381e+04    4.12446e+04    3.60085e+03   -9.55420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82994e+04    3.77851e+05    9.46878e+05   -5.80991e+04   -7.30441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12610e+04   -5.86141e+06    1.18148e+06   -4.67993e+06   -4.62444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.10657e+02   -4.37413e+01    4.97118e-06

           Step           Time
        2540000     5080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17966e+04    6.07221e+04    4.08681e+04    3.67688e+03   -9.57483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81838e+04    3.77564e+05    9.42259e+05   -5.80954e+04   -7.29847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12975e+04   -5.85977e+06    1.18344e+06   -4.67633e+06   -4.62424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13154e+02   -2.10630e+02   -1.32156e+02    4.86536e-06

           Step           Time
        2545000     5090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12326e+04    6.01233e+04    4.09767e+04    3.62959e+03   -9.61397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82315e+04    3.77872e+05    9.46021e+05   -5.81196e+04   -7.30742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10574e+04   -5.86601e+06    1.18265e+06   -4.68336e+06   -4.62425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12945e+02   -2.10805e+02   -4.88654e+01    4.86232e-06

           Step           Time
        2550000     5100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14857e+04    6.01394e+04    4.14264e+04    3.66391e+03   -9.68981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82664e+04    3.77088e+05    9.42550e+05   -5.81393e+04   -7.30058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08790e+04   -5.86292e+06    1.17978e+06   -4.68313e+06   -4.62416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12185e+02   -2.10948e+02   -8.73540e+01    4.91951e-06

Writing checkpoint, step 2554300 at Tue Sep 10 01:50:34 2024


           Step           Time
        2555000     5110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15779e+04    5.99466e+04    4.08196e+04    3.75001e+03   -9.44606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84094e+04    3.78447e+05    9.44734e+05   -5.80923e+04   -7.30244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12842e+04   -5.86101e+06    1.18589e+06   -4.67512e+06   -4.62410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13802e+02   -2.10608e+02   -5.30891e+01    5.00430e-06

           Step           Time
        2560000     5120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12692e+04    5.95986e+04    4.13699e+04    3.61854e+03   -9.58698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84614e+04    3.78154e+05    9.45873e+05   -5.82003e+04   -7.30464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09956e+04   -5.86309e+06    1.18317e+06   -4.67992e+06   -4.62392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13081e+02   -2.11391e+02    2.26843e+01    4.85020e-06

           Step           Time
        2565000     5130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18007e+04    6.05424e+04    4.10320e+04    3.86698e+03   -9.66089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80653e+04    3.77586e+05    9.49659e+05   -5.81902e+04   -7.30476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10664e+04   -5.85899e+06    1.18044e+06   -4.67855e+06   -4.62377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.11317e+02    1.77310e+01    4.90858e-06

           Step           Time
        2570000     5140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16171e+04    6.01369e+04    4.14225e+04    3.63705e+03   -9.59376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81699e+04    3.78403e+05    9.47837e+05   -5.81374e+04   -7.30199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13425e+04   -5.85715e+06    1.18405e+06   -4.67311e+06   -4.62378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13313e+02   -2.10934e+02   -2.62807e+00    4.83797e-06

           Step           Time
        2575000     5150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17771e+04    6.14294e+04    4.08685e+04    3.77661e+03   -9.36552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80111e+04    3.76659e+05    9.49435e+05   -5.81829e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12898e+04   -5.85830e+06    1.18253e+06   -4.67578e+06   -4.62358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12911e+02   -2.11264e+02    1.93388e+01    4.93580e-06

           Step           Time
        2580000     5160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17960e+04    6.00089e+04    4.11060e+04    3.60900e+03   -9.62181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82557e+04    3.77732e+05    9.48190e+05   -5.80997e+04   -7.30647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11011e+04   -5.86239e+06    1.18181e+06   -4.68058e+06   -4.62351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12721e+02   -2.10661e+02   -4.82412e+00    4.95569e-06

           Step           Time
        2585000     5170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15644e+04    6.04758e+04    4.10959e+04    3.76147e+03   -9.51883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84152e+04    3.78390e+05    9.47990e+05   -5.79993e+04   -7.30698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11822e+04   -5.86162e+06    1.18371e+06   -4.67792e+06   -4.62345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13224e+02   -2.09935e+02   -9.98881e+00    4.89794e-06

           Step           Time
        2590000     5180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14015e+04    6.06347e+04    4.09793e+04    3.68128e+03   -9.50075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80352e+04    3.78465e+05    9.45060e+05   -5.81301e+04   -7.30051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10732e+04   -5.85881e+06    1.17851e+06   -4.68030e+06   -4.62329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11847e+02   -2.10881e+02   -2.80124e+01    4.95090e-06

           Step           Time
        2595000     5190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13278e+04    6.02505e+04    4.10118e+04    3.71915e+03   -9.64392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84525e+04    3.78804e+05    9.46283e+05   -5.81294e+04   -7.30325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13498e+04   -5.85983e+06    1.18442e+06   -4.67541e+06   -4.62323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13411e+02   -2.10876e+02   -2.82480e+01    4.92425e-06

           Step           Time
        2600000     5200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17058e+04    6.01874e+04    4.11639e+04    3.79458e+03   -9.60812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82528e+04    3.77793e+05    9.49963e+05   -5.81469e+04   -7.30447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12389e+04   -5.85812e+06    1.17829e+06   -4.67983e+06   -4.62308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11790e+02   -2.11004e+02    2.54125e+01    4.93556e-06

           Step           Time
        2605000     5210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16832e+04    6.03709e+04    4.08336e+04    3.59437e+03   -9.62512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81634e+04    3.77208e+05    9.46831e+05   -5.82150e+04   -7.30444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09529e+04   -5.86264e+06    1.18072e+06   -4.68192e+06   -4.62301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12433e+02   -2.11497e+02    5.10535e+01    5.00115e-06

           Step           Time
        2610000     5220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13536e+04    6.02664e+04    4.05841e+04    3.72858e+03   -9.49533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85185e+04    3.77542e+05    9.41674e+05   -5.80457e+04   -7.29410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10095e+04   -5.85697e+06    1.18513e+06   -4.67184e+06   -4.62299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13599e+02   -2.10270e+02   -6.59546e+01    4.98907e-06

           Step           Time
        2615000     5230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12801e+04    5.98934e+04    4.13045e+04    3.86367e+03   -9.61291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84024e+04    3.78381e+05    9.49231e+05   -5.81777e+04   -7.31181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08689e+04   -5.86637e+06    1.18289e+06   -4.68348e+06   -4.62286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13007e+02   -2.11226e+02   -7.44672e+00    4.78645e-06

           Step           Time
        2620000     5240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19054e+04    5.99331e+04    4.09148e+04    3.79525e+03   -9.55874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82842e+04    3.77035e+05    9.45627e+05   -5.81603e+04   -7.29728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12844e+04   -5.85621e+06    1.18302e+06   -4.67320e+06   -4.62275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.11100e+02    6.60186e+00    4.91231e-06

           Step           Time
        2625000     5250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18236e+04    5.99519e+04    4.11239e+04    3.68678e+03   -9.67572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82015e+04    3.78125e+05    9.49744e+05   -5.81429e+04   -7.30942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09832e+04   -5.86360e+06    1.18587e+06   -4.67773e+06   -4.62270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13795e+02   -2.10974e+02    4.26581e+00    4.99345e-06

           Step           Time
        2630000     5260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20757e+04    6.03508e+04    4.09920e+04    3.62587e+03   -9.67990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81312e+04    3.77718e+05    9.50117e+05   -5.81029e+04   -7.30657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12233e+04   -5.86012e+06    1.18141e+06   -4.67872e+06   -4.62250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12615e+02   -2.10685e+02   -2.06876e+01    4.96564e-06

           Step           Time
        2635000     5270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20526e+04    6.14071e+04    4.10714e+04    3.58667e+03   -9.55113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81356e+04    3.77000e+05    9.49224e+05   -5.81628e+04   -7.30362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07498e+04   -5.85811e+06    1.18669e+06   -4.67142e+06   -4.62241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14014e+02   -2.11119e+02    6.15125e+00    4.92655e-06

           Step           Time
        2640000     5280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18830e+04    6.01841e+04    4.09460e+04    3.73642e+03   -9.78251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81598e+04    3.78261e+05    9.45608e+05   -5.80672e+04   -7.29783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10651e+04   -5.85583e+06    1.18551e+06   -4.67032e+06   -4.62244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13701e+02   -2.10426e+02    7.93863e+00    4.82411e-06

           Step           Time
        2645000     5290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19687e+04    5.97755e+04    4.10637e+04    3.64239e+03   -9.62945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82565e+04    3.78267e+05    9.46070e+05   -5.81376e+04   -7.30059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09879e+04   -5.85833e+06    1.18344e+06   -4.67488e+06   -4.62225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13154e+02   -2.10936e+02   -2.20510e+01    4.86668e-06

           Step           Time
        2650000     5300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18583e+04    6.06927e+04    4.10680e+04    3.84182e+03   -9.59463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80912e+04    3.76863e+05    9.45337e+05   -5.82036e+04   -7.30201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11541e+04   -5.86090e+06    1.18619e+06   -4.67471e+06   -4.62219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13882e+02   -2.11414e+02   -1.45516e+01    4.92659e-06

           Step           Time
        2655000     5310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13367e+04    5.95458e+04    4.15854e+04    3.71522e+03   -9.56458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82866e+04    3.78050e+05    9.47400e+05   -5.81531e+04   -7.30549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10064e+04   -5.86229e+06    1.18202e+06   -4.68027e+06   -4.62210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12777e+02   -2.11049e+02   -2.63696e+01    4.79823e-06

           Step           Time
        2660000     5320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17989e+04    6.05474e+04    4.07962e+04    3.69670e+03   -9.49310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81425e+04    3.77643e+05    9.48156e+05   -5.81575e+04   -7.30587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08679e+04   -5.86187e+06    1.18423e+06   -4.67764e+06   -4.62200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13363e+02   -2.11080e+02   -3.09719e+01    4.89489e-06

           Step           Time
        2665000     5330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19283e+04    5.99041e+04    4.11857e+04    3.63165e+03   -9.37263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81489e+04    3.77706e+05    9.51868e+05   -5.81282e+04   -7.30799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08974e+04   -5.86023e+06    1.18261e+06   -4.67761e+06   -4.62196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12934e+02   -2.10867e+02    4.93808e+01    4.91954e-06

           Step           Time
        2670000     5340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17344e+04    6.01647e+04    4.09107e+04    3.58043e+03   -9.62410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81545e+04    3.77760e+05    9.46200e+05   -5.81208e+04   -7.30556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11766e+04   -5.86362e+06    1.18209e+06   -4.68153e+06   -4.62188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12796e+02   -2.10814e+02   -4.98247e+01    4.84457e-06

           Step           Time
        2675000     5350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10233e+04    6.00677e+04    4.11027e+04    3.62632e+03   -9.45700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82586e+04    3.78621e+05    9.45703e+05   -5.82654e+04   -7.30357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09665e+04   -5.86193e+06    1.18257e+06   -4.67936e+06   -4.62178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12922e+02   -2.11863e+02    2.54445e+01    4.91485e-06

           Step           Time
        2680000     5360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17952e+04    5.98681e+04    4.11210e+04    3.64162e+03   -9.66458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82952e+04    3.78119e+05    9.45164e+05   -5.82201e+04   -7.30448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10293e+04   -5.86334e+06    1.18324e+06   -4.68009e+06   -4.62168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.11534e+02    4.01109e+00    4.94080e-06

           Step           Time
        2685000     5370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17160e+04    6.01480e+04    4.13329e+04    3.84681e+03   -9.45557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83118e+04    3.79895e+05    9.45449e+05   -5.80927e+04   -7.29842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14223e+04   -5.85385e+06    1.18566e+06   -4.66819e+06   -4.62159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13742e+02   -2.10611e+02    4.60530e+00    4.89731e-06

           Step           Time
        2690000     5380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14950e+04    6.02177e+04    4.09181e+04    3.60289e+03   -9.46588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78504e+04    3.78848e+05    9.50801e+05   -5.81685e+04   -7.30848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12454e+04   -5.86114e+06    1.17909e+06   -4.68205e+06   -4.62145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12002e+02   -2.11160e+02   -1.54818e+01    4.89069e-06

           Step           Time
        2695000     5390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22988e+04    6.01963e+04    4.16014e+04    3.75888e+03   -9.58710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82549e+04    3.78344e+05    9.47653e+05   -5.81699e+04   -7.30489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11513e+04   -5.85938e+06    1.18250e+06   -4.67689e+06   -4.62134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12903e+02   -2.11170e+02    4.37294e+00    4.75095e-06

           Step           Time
        2700000     5400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13037e+04    6.05033e+04    4.12740e+04    3.60863e+03   -9.53660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83443e+04    3.78292e+05    9.43468e+05   -5.81357e+04   -7.30002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10014e+04   -5.85990e+06    1.18486e+06   -4.67503e+06   -4.62134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13530e+02   -2.10922e+02   -3.43722e+01    4.86982e-06

           Step           Time
        2705000     5410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16081e+04    6.00120e+04    4.11927e+04    3.65784e+03   -9.38921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82606e+04    3.78879e+05    9.49207e+05   -5.82137e+04   -7.31313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12212e+04   -5.86670e+06    1.18012e+06   -4.68658e+06   -4.62114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12274e+02   -2.11488e+02   -6.83636e+00    4.79792e-06

           Step           Time
        2710000     5420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15415e+04    6.06071e+04    4.09571e+04    3.56719e+03   -9.48377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83645e+04    3.77231e+05    9.49549e+05   -5.81109e+04   -7.30231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11184e+04   -5.85697e+06    1.18110e+06   -4.67587e+06   -4.62110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.10743e+02    3.77941e+01    4.87988e-06

           Step           Time
        2715000     5430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17692e+04    6.02196e+04    4.10576e+04    3.66146e+03   -9.38545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81265e+04    3.77863e+05    9.49589e+05   -5.81363e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12798e+04   -5.86077e+06    1.18510e+06   -4.67566e+06   -4.62102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13593e+02   -2.10926e+02   -4.96070e+00    4.73655e-06

           Step           Time
        2720000     5440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18523e+04    6.02926e+04    4.10853e+04    3.63752e+03   -9.73639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81643e+04    3.77596e+05    9.50614e+05   -5.81327e+04   -7.30593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09625e+04   -5.85959e+06    1.18598e+06   -4.67361e+06   -4.62094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13826e+02   -2.10900e+02    2.62095e+01    4.85751e-06

Writing checkpoint, step 2723100 at Tue Sep 10 02:05:34 2024


           Step           Time
        2725000     5450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16419e+04    6.04186e+04    4.12718e+04    3.69264e+03   -9.51562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82236e+04    3.78225e+05    9.52582e+05   -5.81699e+04   -7.31325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10943e+04   -5.86379e+06    1.18487e+06   -4.67892e+06   -4.62080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13532e+02   -2.11170e+02    2.91050e+01    4.81067e-06

           Step           Time
        2730000     5460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16302e+04    5.98768e+04    4.08285e+04    3.56321e+03   -9.54644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83155e+04    3.78449e+05    9.45985e+05   -5.81498e+04   -7.30190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07841e+04   -5.86016e+06    1.18140e+06   -4.67877e+06   -4.62074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12612e+02   -2.11025e+02   -4.13242e+01    4.81060e-06

           Step           Time
        2735000     5470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17814e+04    6.12452e+04    4.10384e+04    3.74710e+03   -9.59515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82597e+04    3.78123e+05    9.43976e+05   -5.81090e+04   -7.30139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11797e+04   -5.85975e+06    1.18530e+06   -4.67445e+06   -4.62056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13645e+02   -2.10729e+02   -5.19650e+01    4.97629e-06

           Step           Time
        2740000     5480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13602e+04    6.07603e+04    4.10224e+04    3.64389e+03   -9.72760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82779e+04    3.78568e+05    9.48943e+05   -5.81746e+04   -7.30412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10311e+04   -5.85841e+06    1.18089e+06   -4.67752e+06   -4.62040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12478e+02   -2.11204e+02    3.91433e+01    4.93683e-06

           Step           Time
        2745000     5490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18070e+04    5.99665e+04    4.14993e+04    3.75413e+03   -9.44063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83810e+04    3.78325e+05    9.43010e+05   -5.81079e+04   -7.30197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11793e+04   -5.86160e+06    1.18275e+06   -4.67885e+06   -4.62040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.10720e+02   -6.15639e+01    4.95836e-06

           Step           Time
        2750000     5500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19875e+04    5.98266e+04    4.09741e+04    3.58732e+03   -9.38864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81696e+04    3.77906e+05    9.49743e+05   -5.81902e+04   -7.30842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11731e+04   -5.86264e+06    1.18158e+06   -4.68106e+06   -4.62027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12660e+02   -2.11318e+02    1.35761e+01    4.84355e-06

           Step           Time
        2755000     5510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16265e+04    6.02024e+04    4.10119e+04    3.74350e+03   -9.51973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83924e+04    3.78898e+05    9.48790e+05   -5.81189e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09445e+04   -5.85773e+06    1.18077e+06   -4.67696e+06   -4.62015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12446e+02   -2.10800e+02    4.26148e+01    4.85726e-06

           Step           Time
        2760000     5520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15877e+04    6.04914e+04    4.09470e+04    3.72888e+03   -9.60843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82075e+04    3.78532e+05    9.46852e+05   -5.81142e+04   -7.30439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07513e+04   -5.86102e+06    1.18083e+06   -4.68019e+06   -4.62004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12462e+02   -2.10767e+02   -9.03779e+00    4.86292e-06

           Step           Time
        2765000     5530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16010e+04    6.03494e+04    4.09460e+04    3.71199e+03   -9.65696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83479e+04    3.78311e+05    9.48145e+05   -5.81172e+04   -7.30670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11530e+04   -5.86190e+06    1.18286e+06   -4.67905e+06   -4.62004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12999e+02   -2.10788e+02    1.75195e+01    4.77987e-06

           Step           Time
        2770000     5540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16176e+04    6.05046e+04    4.11653e+04    3.47129e+03   -9.40976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82053e+04    3.79134e+05    9.43610e+05   -5.81945e+04   -7.29998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07546e+04   -5.85913e+06    1.18346e+06   -4.67567e+06   -4.61993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13158e+02   -2.11348e+02   -3.21488e+01    4.83526e-06

           Step           Time
        2775000     5550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17063e+04    6.04065e+04    4.11702e+04    3.79331e+03   -9.55273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80477e+04    3.78610e+05    9.47499e+05   -5.81162e+04   -7.30304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11579e+04   -5.85832e+06    1.18234e+06   -4.67598e+06   -4.61977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.10781e+02    1.13707e+01    4.89046e-06

           Step           Time
        2780000     5560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16177e+04    6.02562e+04    4.11405e+04    3.67752e+03   -9.58323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83255e+04    3.78887e+05    9.46119e+05   -5.81571e+04   -7.30172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11061e+04   -5.85833e+06    1.18182e+06   -4.67651e+06   -4.61969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12724e+02   -2.11077e+02   -1.96297e+01    4.78729e-06

           Step           Time
        2785000     5570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22087e+04    5.98942e+04    4.11267e+04    3.67824e+03   -9.45971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80400e+04    3.78742e+05    9.48944e+05   -5.81601e+04   -7.30624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10390e+04   -5.86019e+06    1.18307e+06   -4.67712e+06   -4.61957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.11099e+02   -7.07826e+00    4.84421e-06

           Step           Time
        2790000     5580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15518e+04    5.97283e+04    4.10573e+04    3.53909e+03   -9.49698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83701e+04    3.79149e+05    9.48061e+05   -5.82023e+04   -7.30986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09020e+04   -5.86520e+06    1.18031e+06   -4.68489e+06   -4.61952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12324e+02   -2.11405e+02    1.28175e+01    4.80247e-06

           Step           Time
        2795000     5590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13055e+04    6.04133e+04    4.11292e+04    3.73717e+03   -9.36404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80938e+04    3.78364e+05    9.45280e+05   -5.81442e+04   -7.30507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08406e+04   -5.86342e+06    1.17821e+06   -4.68520e+06   -4.61941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11770e+02   -2.10984e+02   -6.15157e+01    4.98168e-06

           Step           Time
        2800000     5600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15777e+04    6.00365e+04    4.13246e+04    3.64648e+03   -9.61171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82721e+04    3.79646e+05    9.48882e+05   -5.80883e+04   -7.30969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09894e+04   -5.86301e+06    1.18223e+06   -4.68078e+06   -4.61931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.10579e+02   -8.87785e+00    4.88040e-06

           Step           Time
        2805000     5610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15850e+04    6.05006e+04    4.11510e+04    3.66438e+03   -9.50767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82076e+04    3.79012e+05    9.46555e+05   -5.81825e+04   -7.30414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11091e+04   -5.86005e+06    1.18220e+06   -4.67785e+06   -4.61922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12826e+02   -2.11262e+02   -4.28307e+00    4.88364e-06

           Step           Time
        2810000     5620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16164e+04    6.01304e+04    4.12814e+04    3.61777e+03   -9.41143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82335e+04    3.78126e+05    9.49928e+05   -5.81506e+04   -7.30910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08625e+04   -5.86286e+06    1.18433e+06   -4.67854e+06   -4.61912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.11030e+02    5.45716e+01    4.84440e-06

           Step           Time
        2815000     5630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18588e+04    6.07290e+04    4.09076e+04    3.65170e+03   -9.47667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80662e+04    3.78645e+05    9.46345e+05   -5.81313e+04   -7.29922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11335e+04   -5.85549e+06    1.18413e+06   -4.67135e+06   -4.61900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13336e+02   -2.10890e+02   -8.88879e+00    4.87256e-06

           Step           Time
        2820000     5640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16825e+04    6.02584e+04    4.12365e+04    3.65343e+03   -9.63893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81657e+04    3.79334e+05    9.45847e+05   -5.81303e+04   -7.30223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10680e+04   -5.85875e+06    1.17920e+06   -4.67955e+06   -4.61896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12031e+02   -2.10883e+02    6.23832e+00    4.85194e-06

           Step           Time
        2825000     5650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16971e+04    6.02111e+04    4.11019e+04    3.66450e+03   -9.71178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82310e+04    3.78808e+05    9.47778e+05   -5.81077e+04   -7.30279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09852e+04   -5.85813e+06    1.18334e+06   -4.67479e+06   -4.61878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.10719e+02    4.08206e+00    4.84371e-06

           Step           Time
        2830000     5660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22418e+04    5.95884e+04    4.13035e+04    3.62373e+03   -9.48239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82856e+04    3.77851e+05    9.55978e+05   -5.81771e+04   -7.31651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12361e+04   -5.86406e+06    1.18563e+06   -4.67843e+06   -4.61874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13734e+02   -2.11222e+02    8.74166e+01    4.79644e-06

           Step           Time
        2835000     5670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19332e+04    5.98197e+04    4.12490e+04    3.54631e+03   -9.36562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82219e+04    3.78985e+05    9.41066e+05   -5.80900e+04   -7.29476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10543e+04   -5.85633e+06    1.18296e+06   -4.67338e+06   -4.61872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.10591e+02   -5.69477e+01    4.82712e-06

           Step           Time
        2840000     5680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12811e+04    6.08298e+04    4.13327e+04    3.74418e+03   -9.65445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82555e+04    3.79153e+05    9.49081e+05   -5.81913e+04   -7.30546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13291e+04   -5.85830e+06    1.18124e+06   -4.67706e+06   -4.61858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12570e+02   -2.11326e+02    5.43289e+01    4.84940e-06

           Step           Time
        2845000     5690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10999e+04    6.01212e+04    4.12960e+04    3.57936e+03   -9.53460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80323e+04    3.78457e+05    9.49325e+05   -5.81185e+04   -7.30440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12060e+04   -5.85894e+06    1.18262e+06   -4.67632e+06   -4.61858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12935e+02   -2.10797e+02    4.21564e+00    4.84094e-06

           Step           Time
        2850000     5700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11514e+04    6.04262e+04    4.13521e+04    3.59031e+03   -9.55856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82148e+04    3.77920e+05    9.48848e+05   -5.81694e+04   -7.31028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11399e+04   -5.86536e+06    1.18229e+06   -4.68307e+06   -4.61848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.11166e+02    7.81677e+00    4.86417e-06

           Step           Time
        2855000     5710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19931e+04    6.00359e+04    4.10924e+04    3.64434e+03   -9.34496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81752e+04    3.78259e+05    9.48680e+05   -5.81583e+04   -7.30496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13128e+04   -5.85927e+06    1.18110e+06   -4.67817e+06   -4.61834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12535e+02   -2.11086e+02   -3.12965e+00    4.91694e-06

           Step           Time
        2860000     5720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22210e+04    6.07977e+04    4.11966e+04    3.78802e+03   -9.32178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80844e+04    3.77481e+05    9.46919e+05   -5.82015e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11019e+04   -5.86026e+06    1.18479e+06   -4.67546e+06   -4.61832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.11399e+02   -6.30385e+00    4.83321e-06

           Step           Time
        2865000     5730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13618e+04    6.08172e+04    4.11750e+04    3.74370e+03   -9.57734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82918e+04    3.77639e+05    9.46845e+05   -5.81574e+04   -7.30677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12388e+04   -5.86339e+06    1.18367e+06   -4.67972e+06   -4.61825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13215e+02   -2.11080e+02   -7.74931e+00    4.87023e-06

           Step           Time
        2870000     5740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15184e+04    5.99249e+04    4.12908e+04    3.60520e+03   -9.49801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82035e+04    3.78978e+05    9.57146e+05   -5.82358e+04   -7.32041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12520e+04   -5.86623e+06    1.18338e+06   -4.68285e+06   -4.61814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.11648e+02    1.07594e+02    4.91266e-06

           Step           Time
        2875000     5750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22526e+04    6.05576e+04    4.10365e+04    3.53017e+03   -9.36265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79800e+04    3.77596e+05    9.47792e+05   -5.81452e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10999e+04   -5.85967e+06    1.18359e+06   -4.67608e+06   -4.61804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.10991e+02   -3.59813e+00    4.82642e-06

           Step           Time
        2880000     5760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18161e+04    6.00021e+04    4.12458e+04    3.69349e+03   -9.42143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82609e+04    3.78144e+05    9.46554e+05   -5.81364e+04   -7.30166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10275e+04   -5.85847e+06    1.18353e+06   -4.67494e+06   -4.61795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.10927e+02    1.18061e+01    4.78124e-06

           Step           Time
        2885000     5770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17624e+04    6.01927e+04    4.07430e+04    3.76291e+03   -9.46358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82138e+04    3.78884e+05    9.48584e+05   -5.81502e+04   -7.30694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11729e+04   -5.86124e+06    1.18063e+06   -4.68061e+06   -4.61795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12410e+02   -2.11027e+02   -1.18571e+01    4.82761e-06

           Step           Time
        2890000     5780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15952e+04    6.01772e+04    4.14409e+04    3.60108e+03   -9.63645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83002e+04    3.78697e+05    9.47618e+05   -5.81176e+04   -7.30275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11739e+04   -5.85790e+06    1.18284e+06   -4.67506e+06   -4.61780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12995e+02   -2.10791e+02    1.78762e+01    4.87717e-06

Writing checkpoint, step 2892100 at Tue Sep 10 02:20:34 2024


           Step           Time
        2895000     5790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17130e+04    6.04644e+04    4.10551e+04    3.71669e+03   -9.49816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81325e+04    3.77843e+05    9.48157e+05   -5.81199e+04   -7.30337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10473e+04   -5.85886e+06    1.18178e+06   -4.67707e+06   -4.61768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12715e+02   -2.10808e+02    1.11785e+01    4.75825e-06

           Step           Time
        2900000     5800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16654e+04    6.04577e+04    4.11143e+04    3.62283e+03   -9.60835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83692e+04    3.78657e+05    9.51660e+05   -5.81966e+04   -7.30744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10339e+04   -5.85866e+06    1.18419e+06   -4.67448e+06   -4.61762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13351e+02   -2.11363e+02    6.33437e+01    4.85449e-06

           Step           Time
        2905000     5810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21277e+04    6.02838e+04    4.11866e+04    3.72054e+03   -9.38657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82215e+04    3.77493e+05    9.42201e+05   -5.81598e+04   -7.29646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12234e+04   -5.85755e+06    1.18538e+06   -4.67217e+06   -4.61756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13666e+02   -2.11097e+02   -5.42506e+01    4.79028e-06

           Step           Time
        2910000     5820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14893e+04    5.90262e+04    4.13781e+04    3.72622e+03   -9.21744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85685e+04    3.79172e+05    9.47001e+05   -5.82071e+04   -7.30683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09476e+04   -5.86294e+06    1.18118e+06   -4.68177e+06   -4.61742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.11440e+02    1.17209e+01    4.82882e-06

           Step           Time
        2915000     5830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15522e+04    5.97832e+04    4.11193e+04    3.69416e+03   -9.61385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81519e+04    3.79382e+05    9.47410e+05   -5.80929e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06856e+04   -5.85951e+06    1.18487e+06   -4.67464e+06   -4.61746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13532e+02   -2.10612e+02   -3.71741e+00    4.90277e-06

           Step           Time
        2920000     5840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14400e+04    5.97866e+04    4.13504e+04    3.63754e+03   -9.45321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82998e+04    3.79811e+05    9.48742e+05   -5.81379e+04   -7.30772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08454e+04   -5.86139e+06    1.18241e+06   -4.67898e+06   -4.61727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12880e+02   -2.10938e+02    3.65004e+01    4.83997e-06

           Step           Time
        2925000     5850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19893e+04    5.97853e+04    4.10046e+04    3.62717e+03   -9.30390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83939e+04    3.79074e+05    9.48177e+05   -5.81087e+04   -7.30471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15088e+04   -5.85856e+06    1.18480e+06   -4.67376e+06   -4.61724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13512e+02   -2.10727e+02    1.11002e+01    4.87983e-06

           Step           Time
        2930000     5860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18601e+04    5.98722e+04    4.08353e+04    3.68749e+03   -9.34447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82645e+04    3.79106e+05    9.44048e+05   -5.81457e+04   -7.29793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12378e+04   -5.85651e+06    1.18293e+06   -4.67358e+06   -4.61708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13018e+02   -2.10995e+02   -3.12497e+01    4.83176e-06

           Step           Time
        2935000     5870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13813e+04    5.99320e+04    4.13966e+04    3.62211e+03   -9.55657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80946e+04    3.78033e+05    9.43775e+05   -5.81661e+04   -7.30361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09410e+04   -5.86415e+06    1.18378e+06   -4.68038e+06   -4.61705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.11143e+02   -5.57883e+01    4.84112e-06

           Step           Time
        2940000     5880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15983e+04    6.01488e+04    4.10685e+04    3.71481e+03   -9.34364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81131e+04    3.78798e+05    9.49154e+05   -5.81025e+04   -7.31085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07599e+04   -5.86494e+06    1.18015e+06   -4.68478e+06   -4.61691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12283e+02   -2.10681e+02   -1.54055e+01    4.82303e-06

           Step           Time
        2945000     5890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17303e+04    6.00106e+04    4.12053e+04    3.62616e+03   -9.56279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82696e+04    3.78671e+05    9.52248e+05   -5.81381e+04   -7.30998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11330e+04   -5.86079e+06    1.18307e+06   -4.67772e+06   -4.61684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.10939e+02    5.07007e+01    4.87293e-06

           Step           Time
        2950000     5900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14091e+04    5.99356e+04    4.12390e+04    3.73154e+03   -9.42076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81698e+04    3.79102e+05    9.46157e+05   -5.81123e+04   -7.30454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09282e+04   -5.86140e+06    1.18525e+06   -4.67615e+06   -4.61686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13633e+02   -2.10753e+02    1.19027e+00    4.81849e-06

           Step           Time
        2955000     5910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15918e+04    6.09089e+04    4.10221e+04    3.62531e+03   -9.65674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81265e+04    3.80100e+05    9.44892e+05   -5.81578e+04   -7.30023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09830e+04   -5.85679e+06    1.18240e+06   -4.67439e+06   -4.61666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.11082e+02   -3.01321e+01    4.80534e-06

           Step           Time
        2960000     5920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15845e+04    5.99362e+04    4.14775e+04    3.66953e+03   -9.55583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83525e+04    3.78917e+05    9.46360e+05   -5.82147e+04   -7.30748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08325e+04   -5.86412e+06    1.18411e+06   -4.68001e+06   -4.61664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13332e+02   -2.11495e+02    1.46763e+01    4.80357e-06

           Step           Time
        2965000     5930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16291e+04    6.09536e+04    4.09836e+04    3.73515e+03   -9.43349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84018e+04    3.79302e+05    9.48221e+05   -5.81682e+04   -7.30611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10362e+04   -5.85945e+06    1.18343e+06   -4.67602e+06   -4.61644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13151e+02   -2.11158e+02    1.60199e+01    4.84502e-06

           Step           Time
        2970000     5940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13504e+04    6.04176e+04    4.09663e+04    3.71751e+03   -9.35799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81474e+04    3.78549e+05    9.49548e+05   -5.81078e+04   -7.30737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12442e+04   -5.86090e+06    1.18286e+06   -4.67804e+06   -4.61638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12999e+02   -2.10720e+02    1.59520e+01    4.88993e-06

           Step           Time
        2975000     5950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16948e+04    5.99530e+04    4.12314e+04    3.74039e+03   -9.61457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82033e+04    3.78838e+05    9.48856e+05   -5.81764e+04   -7.30840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12062e+04   -5.86247e+06    1.18367e+06   -4.67880e+06   -4.61637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13215e+02   -2.11217e+02    2.66775e+01    4.77642e-06

           Step           Time
        2980000     5960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15718e+04    6.03044e+04    4.13923e+04    3.73939e+03   -9.54982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81602e+04    3.78506e+05    9.44699e+05   -5.81384e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12146e+04   -5.86210e+06    1.18367e+06   -4.67843e+06   -4.61628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13213e+02   -2.10942e+02   -9.14086e+01    4.82427e-06

           Step           Time
        2985000     5970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21683e+04    5.99209e+04    4.13747e+04    3.63545e+03   -9.83497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80877e+04    3.78306e+05    9.43990e+05   -5.81802e+04   -7.29730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09778e+04   -5.85686e+06    1.18448e+06   -4.67238e+06   -4.61621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13428e+02   -2.11245e+02   -4.85582e+01    4.90602e-06

           Step           Time
        2990000     5980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11949e+04    6.05383e+04    4.10123e+04    3.56077e+03   -9.40051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81300e+04    3.78746e+05    9.44089e+05   -5.81192e+04   -7.30076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11503e+04   -5.85986e+06    1.17971e+06   -4.68015e+06   -4.61600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12166e+02   -2.10803e+02   -3.05942e+01    4.85882e-06

           Step           Time
        2995000     5990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16101e+04    6.04749e+04    4.12900e+04    3.55470e+03   -9.55011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81372e+04    3.78426e+05    9.48092e+05   -5.81670e+04   -7.30330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10467e+04   -5.85838e+06    1.18243e+06   -4.67595e+06   -4.61591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12886e+02   -2.11149e+02    4.05827e+01    4.80680e-06

           Step           Time
        3000000     6000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19975e+04    6.05569e+04    4.12551e+04    3.71700e+03   -9.30893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82734e+04    3.77960e+05    9.42538e+05   -5.81207e+04   -7.29979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11201e+04   -5.85980e+06    1.18258e+06   -4.67722e+06   -4.61587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.10814e+02   -5.93372e+01    4.75731e-06

           Step           Time
        3005000     6010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15697e+04    5.98887e+04    4.10469e+04    3.71320e+03   -9.30452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83588e+04    3.78177e+05    9.46767e+05   -5.81647e+04   -7.30858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08808e+04   -5.86565e+06    1.17996e+06   -4.68568e+06   -4.61568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12233e+02   -2.11132e+02   -6.28423e+00    4.88914e-06

           Step           Time
        3010000     6020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17914e+04    6.02057e+04    4.10899e+04    3.66663e+03   -9.58449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80743e+04    3.77937e+05    9.45776e+05   -5.81700e+04   -7.30496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06907e+04   -5.86348e+06    1.18249e+06   -4.68100e+06   -4.61573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12901e+02   -2.11171e+02   -5.93023e+00    4.82713e-06

           Step           Time
        3015000     6030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18073e+04    6.01398e+04    4.13685e+04    3.64812e+03   -9.63634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82332e+04    3.78288e+05    9.52130e+05   -5.81856e+04   -7.31421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07590e+04   -5.86566e+06    1.18287e+06   -4.68279e+06   -4.61551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13003e+02   -2.11284e+02    2.74476e+01    4.85057e-06

           Step           Time
        3020000     6040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20510e+04    6.02639e+04    4.09710e+04    3.56528e+03   -9.68734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82653e+04    3.78524e+05    9.48969e+05   -5.81578e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08813e+04   -5.85851e+06    1.17888e+06   -4.67964e+06   -4.61533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11946e+02   -2.11083e+02    3.17610e+01    4.83882e-06

           Step           Time
        3025000     6050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16647e+04    6.08543e+04    4.12178e+04    3.57865e+03   -9.51436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80700e+04    3.78261e+05    9.49294e+05   -5.81406e+04   -7.30844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11451e+04   -5.86201e+06    1.18415e+06   -4.67786e+06   -4.61533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.10958e+02    4.05455e+01    4.91015e-06

           Step           Time
        3030000     6060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14634e+04    6.01474e+04    4.10818e+04    3.65987e+03   -9.60991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80252e+04    3.77677e+05    9.52418e+05   -5.81869e+04   -7.31262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09113e+04   -5.86503e+06    1.18177e+06   -4.68326e+06   -4.61531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12710e+02   -2.11293e+02    2.73038e+01    4.87762e-06

           Step           Time
        3035000     6070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17963e+04    6.03100e+04    4.13022e+04    3.70346e+03   -9.48639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81396e+04    3.77682e+05    9.46210e+05   -5.81291e+04   -7.30084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13777e+04   -5.85794e+06    1.18070e+06   -4.67723e+06   -4.61511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12429e+02   -2.10874e+02   -2.77104e-01    4.81897e-06

           Step           Time
        3040000     6080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18714e+04    5.98966e+04    4.14267e+04    3.56963e+03   -9.47896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83623e+04    3.77348e+05    9.52752e+05   -5.81834e+04   -7.31197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.04240e+04   -5.86398e+06    1.17991e+06   -4.68408e+06   -4.61505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12218e+02   -2.11268e+02    4.60337e+01    4.85308e-06

           Step           Time
        3045000     6090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12973e+04    6.03834e+04    4.12456e+04    3.71822e+03   -9.46434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82179e+04    3.78205e+05    9.54853e+05   -5.81758e+04   -7.31754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10125e+04   -5.86625e+06    1.18302e+06   -4.68323e+06   -4.61496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13042e+02   -2.11212e+02    7.02679e+01    4.87519e-06

           Step           Time
        3050000     6100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14557e+04    6.08583e+04    4.13373e+04    3.64791e+03   -9.43776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83889e+04    3.77735e+05    9.43707e+05   -5.80385e+04   -7.29885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15656e+04   -5.85763e+06    1.18425e+06   -4.67338e+06   -4.61484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13367e+02   -2.10219e+02   -2.56432e+01    4.85444e-06

           Step           Time
        3055000     6110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12112e+04    6.06739e+04    4.13778e+04    3.54108e+03   -9.49916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82071e+04    3.77556e+05    9.46877e+05   -5.80498e+04   -7.30205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11653e+04   -5.85899e+06    1.17969e+06   -4.67929e+06   -4.61475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12162e+02   -2.10300e+02   -4.00123e+01    4.81322e-06

           Step           Time
        3060000     6120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17966e+04    6.01499e+04    4.08388e+04    3.78551e+03   -9.35279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84540e+04    3.78569e+05    9.45695e+05   -5.82046e+04   -7.30383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07177e+04   -5.86138e+06    1.18540e+06   -4.67598e+06   -4.61473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13672e+02   -2.11422e+02   -8.09881e+00    4.91405e-06

Writing checkpoint, step 3061000 at Tue Sep 10 02:35:34 2024


           Step           Time
        3065000     6130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15208e+04    6.05220e+04    4.11858e+04    3.70120e+03   -9.45936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81314e+04    3.78491e+05    9.44854e+05   -5.81083e+04   -7.29846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08680e+04   -5.85675e+06    1.18157e+06   -4.67518e+06   -4.61457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12659e+02   -2.10723e+02   -1.33047e+01    4.92108e-06

           Step           Time
        3070000     6140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18501e+04    6.00419e+04    4.13115e+04    3.71672e+03   -9.30791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81871e+04    3.78009e+05    9.50917e+05   -5.80618e+04   -7.30472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10831e+04   -5.85698e+06    1.18424e+06   -4.67273e+06   -4.61442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13366e+02   -2.10387e+02    1.30921e+01    4.97332e-06

           Step           Time
        3075000     6150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16446e+04    6.01459e+04    4.14435e+04    3.65284e+03   -9.40869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78986e+04    3.77964e+05    9.44589e+05   -5.81814e+04   -7.30334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10517e+04   -5.86254e+06    1.18382e+06   -4.67873e+06   -4.61435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13253e+02   -2.11253e+02   -2.23246e+01    4.84293e-06

           Step           Time
        3080000     6160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18238e+04    5.98143e+04    4.09801e+04    3.68703e+03   -9.50150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81579e+04    3.78426e+05    9.48903e+05   -5.81994e+04   -7.30946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09620e+04   -5.86441e+06    1.17982e+06   -4.68459e+06   -4.61421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12194e+02   -2.11384e+02    1.58322e+01    4.85333e-06

           Step           Time
        3085000     6170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12736e+04    6.01160e+04    4.09398e+04    3.68827e+03   -9.46799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82447e+04    3.78518e+05    9.47752e+05   -5.81127e+04   -7.30485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12425e+04   -5.86065e+06    1.18329e+06   -4.67736e+06   -4.61418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13114e+02   -2.10755e+02   -6.85002e+00    4.91678e-06

           Step           Time
        3090000     6180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13019e+04    6.00822e+04    4.11220e+04    3.60811e+03   -9.36662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81413e+04    3.78283e+05    9.48584e+05   -5.81986e+04   -7.30747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09213e+04   -5.86299e+06    1.17926e+06   -4.68374e+06   -4.61405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12046e+02   -2.11378e+02    1.33570e+01    4.86195e-06

           Step           Time
        3095000     6190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18760e+04    6.04628e+04    4.12140e+04    3.66621e+03   -9.64560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79341e+04    3.77717e+05    9.46090e+05   -5.80738e+04   -7.30104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10873e+04   -5.85871e+06    1.18342e+06   -4.67529e+06   -4.61398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13147e+02   -2.10473e+02   -5.09728e+01    4.85892e-06

           Step           Time
        3100000     6200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15122e+04    6.06612e+04    4.11650e+04    3.67440e+03   -9.54331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82975e+04    3.77736e+05    9.44552e+05   -5.81721e+04   -7.29999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15268e+04   -5.85858e+06    1.18422e+06   -4.67436e+06   -4.61389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13361e+02   -2.11186e+02    7.32152e+00    4.81951e-06

           Step           Time
        3105000     6210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16913e+04    6.03072e+04    4.15923e+04    3.62696e+03   -9.53525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81425e+04    3.77743e+05    9.51402e+05   -5.81748e+04   -7.30930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10929e+04   -5.86141e+06    1.18235e+06   -4.67906e+06   -4.61385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.11205e+02    5.69524e+01    4.81469e-06

           Step           Time
        3110000     6220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16721e+04    5.98465e+04    4.11119e+04    3.59848e+03   -9.69967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80483e+04    3.77725e+05    9.44411e+05   -5.81549e+04   -7.30451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10453e+04   -5.86491e+06    1.17946e+06   -4.68545e+06   -4.61377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12099e+02   -2.11061e+02   -7.86295e+01    4.79028e-06

           Step           Time
        3115000     6230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12470e+04    6.09096e+04    4.10688e+04    3.62738e+03   -9.40996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83398e+04    3.77069e+05    9.44298e+05   -5.81287e+04   -7.29679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12225e+04   -5.85655e+06    1.18506e+06   -4.67148e+06   -4.61368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13583e+02   -2.10871e+02   -2.64658e+01    4.81071e-06

           Step           Time
        3120000     6240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15459e+04    6.06342e+04    4.14005e+04    3.66901e+03   -9.53346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83165e+04    3.77730e+05    9.44378e+05   -5.81846e+04   -7.29966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11278e+04   -5.85858e+06    1.18231e+06   -4.67627e+06   -4.61361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.11277e+02   -2.28859e+01    4.87537e-06

           Step           Time
        3125000     6250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11179e+04    5.97378e+04    4.13521e+04    3.61147e+03   -9.59127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82985e+04    3.78415e+05    9.48133e+05   -5.80675e+04   -7.30726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12887e+04   -5.86297e+06    1.18372e+06   -4.67925e+06   -4.61349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13226e+02   -2.10428e+02   -1.30710e+01    4.89657e-06

           Step           Time
        3130000     6260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13369e+04    6.00977e+04    4.14095e+04    3.68638e+03   -9.30994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82717e+04    3.78397e+05    9.47054e+05   -5.81625e+04   -7.30090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14344e+04   -5.85669e+06    1.18032e+06   -4.67637e+06   -4.61341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12326e+02   -2.11116e+02    3.59649e+01    4.86258e-06

           Step           Time
        3135000     6270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16222e+04    6.04959e+04    4.12605e+04    3.67732e+03   -9.60877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82304e+04    3.78193e+05    9.46916e+05   -5.81182e+04   -7.30294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10683e+04   -5.85920e+06    1.18284e+06   -4.67636e+06   -4.61323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12994e+02   -2.10795e+02   -5.25636e+00    4.86144e-06

           Step           Time
        3140000     6280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11467e+04    6.03630e+04    4.09774e+04    3.66387e+03   -9.58142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83004e+04    3.78468e+05    9.46840e+05   -5.80933e+04   -7.30317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12589e+04   -5.85982e+06    1.18299e+06   -4.67684e+06   -4.61321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.10615e+02   -6.01023e+00    4.78152e-06

           Step           Time
        3145000     6290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12714e+04    6.03356e+04    4.13145e+04    3.74406e+03   -9.56226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82532e+04    3.78592e+05    9.45099e+05   -5.82342e+04   -7.30545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08156e+04   -5.86382e+06    1.18358e+06   -4.68025e+06   -4.61313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.11637e+02    2.19592e+01    4.85563e-06

           Step           Time
        3150000     6300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19114e+04    6.05165e+04    4.08927e+04    3.59618e+03   -9.40206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81753e+04    3.77883e+05    9.51656e+05   -5.82025e+04   -7.31152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10865e+04   -5.86341e+06    1.18334e+06   -4.68007e+06   -4.61299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.11407e+02    6.43476e+01    4.92420e-06

           Step           Time
        3155000     6310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16244e+04    6.03811e+04    4.13289e+04    3.85615e+03   -9.51734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82177e+04    3.79525e+05    9.47540e+05   -5.81217e+04   -7.30402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09713e+04   -5.85822e+06    1.18235e+06   -4.67587e+06   -4.61286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12864e+02   -2.10821e+02    2.60497e+01    4.89805e-06

           Step           Time
        3160000     6320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17365e+04    6.05535e+04    4.10832e+04    3.54560e+03   -9.41079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81259e+04    3.78340e+05    9.47616e+05   -5.82044e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12502e+04   -5.86218e+06    1.18324e+06   -4.67894e+06   -4.61288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.11420e+02   -5.06723e+01    4.78025e-06

           Step           Time
        3165000     6330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16645e+04    6.03672e+04    4.10095e+04    3.64527e+03   -9.50018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82497e+04    3.78125e+05    9.50237e+05   -5.80864e+04   -7.31078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13396e+04   -5.86373e+06    1.18630e+06   -4.67743e+06   -4.61276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13909e+02   -2.10565e+02   -1.21455e+01    4.86754e-06

           Step           Time
        3170000     6340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15798e+04    6.05497e+04    4.08408e+04    3.61731e+03   -9.40943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80805e+04    3.79594e+05    9.46466e+05   -5.80768e+04   -7.30460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09535e+04   -5.86041e+06    1.18119e+06   -4.67921e+06   -4.61272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12558e+02   -2.10495e+02   -1.49852e+01    4.82307e-06

           Step           Time
        3175000     6350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19262e+04    5.95037e+04    4.09581e+04    3.67101e+03   -9.33855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80264e+04    3.78286e+05    9.49751e+05   -5.81526e+04   -7.30587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10374e+04   -5.86020e+06    1.17964e+06   -4.68056e+06   -4.61268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12149e+02   -2.11045e+02    2.09695e+01    4.89287e-06

           Step           Time
        3180000     6360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16619e+04    6.05456e+04    4.11064e+04    3.61098e+03   -9.60065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80974e+04    3.78128e+05    9.44796e+05   -5.81523e+04   -7.30174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12809e+04   -5.86026e+06    1.18240e+06   -4.67786e+06   -4.61253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.11043e+02   -3.22531e+01    4.90600e-06

           Step           Time
        3185000     6370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16828e+04    6.06228e+04    4.05823e+04    3.74050e+03   -9.46204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82353e+04    3.77707e+05    9.52014e+05   -5.81749e+04   -7.31585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12004e+04   -5.86770e+06    1.18228e+06   -4.68542e+06   -4.61238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.11206e+02    6.53387e+00    4.81546e-06

           Step           Time
        3190000     6380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13495e+04    6.01900e+04    4.07387e+04    3.67606e+03   -9.19391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82789e+04    3.79226e+05    9.50844e+05   -5.81931e+04   -7.30989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13406e+04   -5.86163e+06    1.18375e+06   -4.67789e+06   -4.61242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13234e+02   -2.11338e+02    5.05684e+01    4.85311e-06

           Step           Time
        3195000     6390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12477e+04    6.04600e+04    4.08665e+04    3.64904e+03   -9.41143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81209e+04    3.78627e+05    9.41777e+05   -5.81016e+04   -7.29732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11994e+04   -5.85888e+06    1.18193e+06   -4.67695e+06   -4.61228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12752e+02   -2.10675e+02   -6.68525e+01    4.86493e-06

           Step           Time
        3200000     6400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16992e+04    6.09828e+04    4.09734e+04    3.49327e+03   -9.15688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81513e+04    3.79036e+05    9.45153e+05   -5.81415e+04   -7.30039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09558e+04   -5.85725e+06    1.18338e+06   -4.67387e+06   -4.61211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13136e+02   -2.10964e+02   -1.31824e+00    4.82462e-06

           Step           Time
        3205000     6410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16076e+04    6.01215e+04    4.10400e+04    3.55577e+03   -9.53126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84017e+04    3.79026e+05    9.45636e+05   -5.81795e+04   -7.30730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10735e+04   -5.86455e+06    1.18284e+06   -4.68172e+06   -4.61203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12993e+02   -2.11240e+02   -3.96441e+00    4.90602e-06

           Step           Time
        3210000     6420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14897e+04    6.00583e+04    4.10436e+04    3.74566e+03   -9.58472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81435e+04    3.79311e+05    9.48391e+05   -5.81579e+04   -7.30514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08182e+04   -5.85989e+06    1.18264e+06   -4.67725e+06   -4.61196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.11083e+02    2.82731e+00    4.84728e-06

           Step           Time
        3215000     6430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12408e+04    6.06613e+04    4.06664e+04    3.67414e+03   -9.62271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81348e+04    3.78345e+05    9.43798e+05   -5.80981e+04   -7.30035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10771e+04   -5.86048e+06    1.18399e+06   -4.67649e+06   -4.61185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13298e+02   -2.10650e+02   -5.59371e+01    4.94685e-06

           Step           Time
        3220000     6440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14621e+04    5.99678e+04    4.11789e+04    3.75599e+03   -9.41447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81193e+04    3.77994e+05    9.45468e+05   -5.81724e+04   -7.30712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08652e+04   -5.86590e+06    1.18088e+06   -4.68502e+06   -4.61178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12475e+02   -2.11188e+02   -1.80560e+01    4.87339e-06

           Step           Time
        3225000     6450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15297e+04    5.95705e+04    4.12201e+04    3.75913e+03   -9.42075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81103e+04    3.78669e+05    9.50439e+05   -5.80850e+04   -7.30869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08725e+04   -5.86203e+06    1.18095e+06   -4.68108e+06   -4.61169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12494e+02   -2.10555e+02   -7.42665e+00    4.87384e-06

           Step           Time
        3230000     6460.00000

Writing checkpoint, step 3230000 at Tue Sep 10 02:50:34 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18723e+04    6.11388e+04    4.11833e+04    3.67606e+03   -9.57397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80767e+04    3.78047e+05    9.50744e+05   -5.82179e+04   -7.31191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12838e+04   -5.86368e+06    1.18640e+06   -4.67727e+06   -4.61147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13937e+02   -2.11518e+02    2.47040e+01    4.93691e-06

           Step           Time
        3235000     6470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14185e+04    5.99099e+04    4.15136e+04    3.74738e+03   -9.58667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84444e+04    3.79041e+05    9.44833e+05   -5.80786e+04   -7.30252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13843e+04   -5.85989e+06    1.18642e+06   -4.67348e+06   -4.61147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13941e+02   -2.10508e+02   -4.16118e+01    4.72878e-06

           Step           Time
        3240000     6480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14940e+04    6.02004e+04    4.11962e+04    3.82601e+03   -9.75905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78721e+04    3.78997e+05    9.46506e+05   -5.81126e+04   -7.30547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09626e+04   -5.86228e+06    1.18185e+06   -4.68043e+06   -4.61129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12732e+02   -2.10755e+02   -7.00530e+01    4.88356e-06

           Step           Time
        3245000     6490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11185e+04    6.04629e+04    4.07450e+04    3.69536e+03   -9.51389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82491e+04    3.78513e+05    9.45937e+05   -5.81609e+04   -7.29909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09515e+04   -5.85709e+06    1.17948e+06   -4.67761e+06   -4.61122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12105e+02   -2.11105e+02    2.91381e+01    4.91327e-06

           Step           Time
        3250000     6500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13511e+04    5.97000e+04    4.11963e+04    3.75190e+03   -9.59878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83263e+04    3.78093e+05    9.49100e+05   -5.81988e+04   -7.30937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10659e+04   -5.86459e+06    1.18183e+06   -4.68275e+06   -4.61110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12728e+02   -2.11379e+02    9.85353e+00    4.77083e-06

           Step           Time
        3255000     6510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19895e+04    6.00176e+04    4.12427e+04    3.61280e+03   -9.57893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82842e+04    3.79411e+05    9.53015e+05   -5.81510e+04   -7.31086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11714e+04   -5.85985e+06    1.18248e+06   -4.67737e+06   -4.61104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.11033e+02    6.20323e+01    4.88453e-06

           Step           Time
        3260000     6520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22502e+04    6.03725e+04    4.08908e+04    3.71119e+03   -9.50523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82969e+04    3.78145e+05    9.46246e+05   -5.81200e+04   -7.30248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08935e+04   -5.85930e+06    1.18148e+06   -4.67782e+06   -4.61090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.10808e+02   -1.06921e+01    4.82132e-06

           Step           Time
        3265000     6530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16541e+04    6.03144e+04    4.10072e+04    3.61331e+03   -9.44723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82876e+04    3.78565e+05    9.47562e+05   -5.82525e+04   -7.30890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11871e+04   -5.86440e+06    1.18544e+06   -4.67896e+06   -4.61086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13682e+02   -2.11769e+02    3.03291e+01    4.84756e-06

           Step           Time
        3270000     6540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16414e+04    6.06514e+04    4.14868e+04    3.78515e+03   -9.51030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81915e+04    3.78559e+05    9.51129e+05   -5.81307e+04   -7.30685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13286e+04   -5.85772e+06    1.18185e+06   -4.67587e+06   -4.61072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12732e+02   -2.10886e+02    8.96307e+01    4.90566e-06

           Step           Time
        3275000     6550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17820e+04    6.10376e+04    4.14242e+04    3.52892e+03   -9.61655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80784e+04    3.79105e+05    9.47093e+05   -5.80855e+04   -7.30395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13990e+04   -5.85820e+06    1.18234e+06   -4.67586e+06   -4.61064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12862e+02   -2.10558e+02   -2.06960e+01    4.88659e-06

           Step           Time
        3280000     6560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21701e+04    6.00261e+04    4.13985e+04    3.65515e+03   -9.52957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79463e+04    3.78336e+05    9.41588e+05   -5.81569e+04   -7.29847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11348e+04   -5.85990e+06    1.18345e+06   -4.67645e+06   -4.61070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13156e+02   -2.11076e+02   -9.72388e+01    4.81657e-06

           Step           Time
        3285000     6570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17336e+04    6.04397e+04    4.10778e+04    3.61239e+03   -9.50632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81803e+04    3.78183e+05    9.50040e+05   -5.81744e+04   -7.31142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09046e+04   -5.86493e+06    1.18376e+06   -4.68116e+06   -4.61052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.11203e+02    3.37300e-01    4.90455e-06

           Step           Time
        3290000     6580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14132e+04    5.95343e+04    4.14816e+04    3.81666e+03   -9.57686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81557e+04    3.78511e+05    9.49099e+05   -5.81082e+04   -7.30621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09764e+04   -5.86090e+06    1.18007e+06   -4.68083e+06   -4.61048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12262e+02   -2.10723e+02   -1.09256e+01    4.86777e-06

           Step           Time
        3295000     6590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14187e+04    6.01861e+04    4.10321e+04    3.63875e+03   -9.31595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84913e+04    3.78762e+05    9.48360e+05   -5.82171e+04   -7.30525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08375e+04   -5.86006e+06    1.18468e+06   -4.67538e+06   -4.61042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13482e+02   -2.11512e+02    6.08456e+01    4.90094e-06

           Step           Time
        3300000     6600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15845e+04    5.99129e+04    4.09877e+04    3.59373e+03   -9.43301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79775e+04    3.79476e+05    9.52733e+05   -5.81131e+04   -7.31663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13199e+04   -5.86659e+06    1.18554e+06   -4.68106e+06   -4.61032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13708e+02   -2.10758e+02    2.58984e+01    4.80805e-06

           Step           Time
        3305000     6610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14473e+04    5.98826e+04    4.10675e+04    3.63924e+03   -9.49275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83308e+04    3.79117e+05    9.46795e+05   -5.81534e+04   -7.30629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11048e+04   -5.86255e+06    1.18350e+06   -4.67905e+06   -4.61012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13168e+02   -2.11050e+02   -2.06538e+01    4.86915e-06

           Step           Time
        3310000     6620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18186e+04    6.08331e+04    4.10988e+04    3.71983e+03   -9.56841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84303e+04    3.78745e+05    9.49201e+05   -5.81064e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13322e+04   -5.85650e+06    1.18417e+06   -4.67233e+06   -4.61007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13346e+02   -2.10710e+02    1.09700e+01    4.86240e-06

           Step           Time
        3315000     6630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15560e+04    6.04745e+04    4.10300e+04    3.66841e+03   -9.46659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83015e+04    3.78906e+05    9.42442e+05   -5.81148e+04   -7.29706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09489e+04   -5.85731e+06    1.18386e+06   -4.67346e+06   -4.61004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13263e+02   -2.10771e+02   -6.91675e+01    4.90607e-06

           Step           Time
        3320000     6640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14230e+04    5.95036e+04    4.08879e+04    3.63605e+03   -9.51517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83854e+04    3.79346e+05    9.49822e+05   -5.81812e+04   -7.31011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10614e+04   -5.86374e+06    1.18224e+06   -4.68149e+06   -4.60996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12836e+02   -2.11252e+02    4.19116e+01    4.93822e-06

           Step           Time
        3325000     6650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17821e+04    5.95625e+04    4.16260e+04    3.90064e+03   -9.51359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83528e+04    3.78980e+05    9.52718e+05   -5.82207e+04   -7.31225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11325e+04   -5.86193e+06    1.18324e+06   -4.67869e+06   -4.60989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.11538e+02    8.98242e+01    4.94196e-06

           Step           Time
        3330000     6660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17051e+04    6.06739e+04    4.11089e+04    3.65951e+03   -9.59256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81233e+04    3.79434e+05    9.44922e+05   -5.82060e+04   -7.30704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07178e+04   -5.86449e+06    1.18406e+06   -4.68043e+06   -4.60981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13318e+02   -2.11432e+02   -3.05715e+01    4.85945e-06

           Step           Time
        3335000     6670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14326e+04    6.00460e+04    4.14171e+04    3.80155e+03   -9.43569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82579e+04    3.79131e+05    9.48218e+05   -5.81757e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11214e+04   -5.85937e+06    1.18192e+06   -4.67744e+06   -4.60973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12751e+02   -2.11212e+02    3.44996e+01    4.90823e-06

           Step           Time
        3340000     6680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17452e+04    6.04491e+04    4.10119e+04    3.68945e+03   -9.27513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82348e+04    3.78826e+05    9.48995e+05   -5.81433e+04   -7.30280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15865e+04   -5.85568e+06    1.18359e+06   -4.67209e+06   -4.60966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13194e+02   -2.10977e+02    2.63342e+01    4.92822e-06

           Step           Time
        3345000     6690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15635e+04    6.01154e+04    4.10755e+04    3.55615e+03   -9.52292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83178e+04    3.78950e+05    9.45479e+05   -5.81251e+04   -7.30106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11074e+04   -5.85855e+06    1.18572e+06   -4.67282e+06   -4.60958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13757e+02   -2.10845e+02   -3.06236e+01    4.92755e-06

           Step           Time
        3350000     6700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17145e+04    6.03298e+04    4.11561e+04    3.65401e+03   -9.57025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83052e+04    3.78814e+05    9.46180e+05   -5.80841e+04   -7.29941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11322e+04   -5.85578e+06    1.18367e+06   -4.67211e+06   -4.60951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13214e+02   -2.10548e+02    1.38778e+01    4.87669e-06

           Step           Time
        3355000     6710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16930e+04    5.99828e+04    4.15551e+04    3.73067e+03   -9.26146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83992e+04    3.78850e+05    9.49949e+05   -5.81767e+04   -7.30785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08621e+04   -5.86027e+06    1.18274e+06   -4.67753e+06   -4.60935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.11219e+02    3.53207e+01    5.04271e-06

           Step           Time
        3360000     6720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18541e+04    6.01883e+04    4.13627e+04    3.62054e+03   -9.55528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81514e+04    3.78715e+05    9.47013e+05   -5.80673e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09362e+04   -5.86110e+06    1.18485e+06   -4.67625e+06   -4.60932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13527e+02   -2.10426e+02   -6.75148e+01    4.78133e-06

           Step           Time
        3365000     6730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23443e+04    6.07061e+04    4.11396e+04    3.77391e+03   -9.33402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83261e+04    3.78505e+05    9.50850e+05   -5.82489e+04   -7.31050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09276e+04   -5.86151e+06    1.18479e+06   -4.67672e+06   -4.60916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.11743e+02    4.23455e+01    4.95264e-06

           Step           Time
        3370000     6740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17396e+04    5.98770e+04    4.11502e+04    3.75483e+03   -9.34004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82136e+04    3.78656e+05    9.48508e+05   -5.81828e+04   -7.30739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11101e+04   -5.86190e+06    1.18372e+06   -4.67818e+06   -4.60906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13228e+02   -2.11264e+02    1.44657e+01    4.99466e-06

           Step           Time
        3375000     6750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22678e+04    5.96863e+04    4.09672e+04    3.71767e+03   -9.33026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79834e+04    3.78180e+05    9.44182e+05   -5.81366e+04   -7.29860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12318e+04   -5.85785e+06    1.17991e+06   -4.67794e+06   -4.60900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12219e+02   -2.10929e+02   -8.16142e+01    4.83894e-06

           Step           Time
        3380000     6760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20867e+04    6.03968e+04    4.11221e+04    3.48837e+03   -9.46401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81477e+04    3.77919e+05    9.42452e+05   -5.81002e+04   -7.29599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12454e+04   -5.85670e+06    1.18089e+06   -4.67581e+06   -4.60885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12478e+02   -2.10665e+02   -1.21032e+02    4.90628e-06

           Step           Time
        3385000     6770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12832e+04    6.00637e+04    4.11884e+04    3.66285e+03   -9.38667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81844e+04    3.78741e+05    9.50202e+05   -5.81546e+04   -7.30469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13599e+04   -5.85754e+06    1.17964e+06   -4.67790e+06   -4.60883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12149e+02   -2.11059e+02    4.38496e+01    4.89831e-06

           Step           Time
        3390000     6780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23321e+04    5.97316e+04    4.15202e+04    3.62955e+03   -9.57164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81985e+04    3.78335e+05    9.46219e+05   -5.81691e+04   -7.30268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08301e+04   -5.85962e+06    1.18301e+06   -4.67661e+06   -4.60868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13040e+02   -2.11164e+02   -7.90873e+00    4.93144e-06

           Step           Time
        3395000     6790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16003e+04    6.04388e+04    4.11072e+04    3.68567e+03   -9.33324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82119e+04    3.77934e+05    9.42643e+05   -5.80373e+04   -7.29598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10507e+04   -5.85668e+06    1.17879e+06   -4.67789e+06   -4.60860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11923e+02   -2.10209e+02   -5.99050e+01    4.90926e-06

Writing checkpoint, step 3398800 at Tue Sep 10 03:05:34 2024


           Step           Time
        3400000     6800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14702e+04    6.01352e+04    4.05651e+04    3.57538e+03   -9.26429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81325e+04    3.78529e+05    9.51040e+05   -5.81997e+04   -7.31354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07737e+04   -5.86678e+06    1.18243e+06   -4.68435e+06   -4.60854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.11386e+02    2.73480e+00    4.83938e-06

           Step           Time
        3405000     6810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17900e+04    5.96805e+04    4.12873e+04    3.55679e+03   -9.68033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83126e+04    3.78893e+05    9.50755e+05   -5.82256e+04   -7.31170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10175e+04   -5.86431e+06    1.18223e+06   -4.68208e+06   -4.60838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.11574e+02    5.76179e+01    4.84445e-06

           Step           Time
        3410000     6820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20842e+04    5.99550e+04    4.10293e+04    3.78512e+03   -9.27635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80716e+04    3.77930e+05    9.47113e+05   -5.81156e+04   -7.30108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10093e+04   -5.85750e+06    1.18333e+06   -4.67417e+06   -4.60832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.10776e+02   -4.36290e+00    4.90648e-06

           Step           Time
        3415000     6830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16378e+04    6.07494e+04    4.10291e+04    3.56370e+03   -9.51201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80108e+04    3.78012e+05    9.49523e+05   -5.81185e+04   -7.30623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11282e+04   -5.86021e+06    1.18077e+06   -4.67944e+06   -4.60824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12446e+02   -2.10798e+02    4.02320e+00    4.93126e-06

           Step           Time
        3420000     6840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16061e+04    6.03979e+04    4.12399e+04    3.67492e+03   -9.48915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82639e+04    3.78136e+05    9.43287e+05   -5.81081e+04   -7.30009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09651e+04   -5.86012e+06    1.18382e+06   -4.67630e+06   -4.60818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.10722e+02   -7.93234e+01    4.97643e-06

           Step           Time
        3425000     6850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19894e+04    6.04235e+04    4.09730e+04    3.69068e+03   -9.43732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82103e+04    3.78416e+05    9.47657e+05   -5.81618e+04   -7.30344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09096e+04   -5.85877e+06    1.18604e+06   -4.67272e+06   -4.60812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13842e+02   -2.11111e+02    7.98372e+00    4.90640e-06

           Step           Time
        3430000     6860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17164e+04    5.98848e+04    4.12531e+04    3.72042e+03   -9.52327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83738e+04    3.77636e+05    9.44430e+05   -5.81820e+04   -7.30293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15165e+04   -5.86211e+06    1.18367e+06   -4.67844e+06   -4.60806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13213e+02   -2.11258e+02   -8.13103e+00    4.81114e-06

           Step           Time
        3435000     6870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16617e+04    5.99200e+04    4.12182e+04    3.57830e+03   -9.50101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84848e+04    3.78614e+05    9.49625e+05   -5.81546e+04   -7.31050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11706e+04   -5.86388e+06    1.18332e+06   -4.68056e+06   -4.60794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13121e+02   -2.11059e+02   -2.46852e+00    4.81815e-06

           Step           Time
        3440000     6880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16259e+04    6.05456e+04    4.11059e+04    3.75145e+03   -9.53718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83842e+04    3.77960e+05    9.48527e+05   -5.81793e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11459e+04   -5.86007e+06    1.18440e+06   -4.67566e+06   -4.60781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13408e+02   -2.11238e+02    2.19299e+01    4.85713e-06

           Step           Time
        3445000     6890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18230e+04    6.04094e+04    4.12519e+04    3.78234e+03   -9.62286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81795e+04    3.78578e+05    9.42710e+05   -5.81376e+04   -7.29908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09929e+04   -5.85911e+06    1.18483e+06   -4.67428e+06   -4.60771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13521e+02   -2.10936e+02   -6.45528e+01    4.89166e-06

           Step           Time
        3450000     6900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14533e+04    5.94711e+04    4.08672e+04    3.72218e+03   -9.36901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83330e+04    3.79068e+05    9.48135e+05   -5.81554e+04   -7.30968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13203e+04   -5.86483e+06    1.18193e+06   -4.68291e+06   -4.60768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12753e+02   -2.11065e+02    2.63107e+00    4.83360e-06

           Step           Time
        3455000     6910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14484e+04    6.03545e+04    4.08722e+04    3.61797e+03   -9.56906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82129e+04    3.78784e+05    9.50074e+05   -5.81833e+04   -7.30954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08572e+04   -5.86307e+06    1.18206e+06   -4.68101e+06   -4.60760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.11267e+02    3.51405e+00    4.88900e-06

           Step           Time
        3460000     6920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17364e+04    5.99014e+04    4.10350e+04    3.82497e+03   -9.60070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83697e+04    3.78755e+05    9.54081e+05   -5.82364e+04   -7.31443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10001e+04   -5.86356e+06    1.17981e+06   -4.68375e+06   -4.60748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12194e+02   -2.11653e+02    7.91917e+01    4.93301e-06

           Step           Time
        3465000     6930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18007e+04    6.03204e+04    4.10809e+04    3.76213e+03   -9.63929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82104e+04    3.78852e+05    9.49272e+05   -5.82151e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11541e+04   -5.86021e+06    1.18303e+06   -4.67719e+06   -4.60738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13044e+02   -2.11498e+02    4.06039e+01    4.93144e-06

           Step           Time
        3470000     6940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18300e+04    6.02402e+04    4.12136e+04    3.59204e+03   -9.42296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81664e+04    3.77951e+05    9.51410e+05   -5.82311e+04   -7.31145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08347e+04   -5.86387e+06    1.18377e+06   -4.68009e+06   -4.60730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13241e+02   -2.11614e+02    2.89543e+01    4.84681e-06

           Step           Time
        3475000     6950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12463e+04    6.02227e+04    4.08509e+04    3.70774e+03   -9.40765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80405e+04    3.78501e+05    9.50258e+05   -5.81305e+04   -7.31053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09946e+04   -5.86425e+06    1.17956e+06   -4.68468e+06   -4.60723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12128e+02   -2.10884e+02    1.95981e+01    4.91677e-06

           Step           Time
        3480000     6960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17895e+04    6.02572e+04    4.08750e+04    3.67604e+03   -9.25537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80358e+04    3.78334e+05    9.48042e+05   -5.81795e+04   -7.30861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12228e+04   -5.86381e+06    1.18107e+06   -4.68274e+06   -4.60717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12525e+02   -2.11240e+02   -1.13526e+01    4.87053e-06

           Step           Time
        3485000     6970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10935e+04    5.96595e+04    4.10482e+04    3.60580e+03   -9.64444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84809e+04    3.78961e+05    9.47125e+05   -5.81420e+04   -7.30519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13185e+04   -5.86168e+06    1.17947e+06   -4.68221e+06   -4.60708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12103e+02   -2.10968e+02    1.25975e+01    4.95767e-06

           Step           Time
        3490000     6980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17451e+04    6.09514e+04    4.11867e+04    3.75401e+03   -9.56916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82577e+04    3.78039e+05    9.47659e+05   -5.81741e+04   -7.30388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11822e+04   -5.85884e+06    1.18364e+06   -4.67520e+06   -4.60693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.11200e+02    4.29665e+01    4.85658e-06

           Step           Time
        3495000     6990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20103e+04    6.02478e+04    4.09274e+04    3.78332e+03   -9.33072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78641e+04    3.78656e+05    9.47416e+05   -5.80940e+04   -7.30162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10715e+04   -5.85707e+06    1.18472e+06   -4.67235e+06   -4.60688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13491e+02   -2.10620e+02   -2.23213e+01    4.94265e-06

           Step           Time
        3500000     7000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18235e+04    5.99935e+04    4.13619e+04    3.83415e+03   -9.67503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82272e+04    3.77721e+05    9.46992e+05   -5.81946e+04   -7.30116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11373e+04   -5.85794e+06    1.18800e+06   -4.66994e+06   -4.60690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14359e+02   -2.11349e+02    1.71935e+01    4.94837e-06

           Step           Time
        3505000     7010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12014e+04    5.98004e+04    4.09128e+04    3.69296e+03   -9.43148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84972e+04    3.78608e+05    9.50652e+05   -5.80952e+04   -7.30622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11859e+04   -5.85920e+06    1.18321e+06   -4.67598e+06   -4.60675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.10629e+02    4.37762e+01    4.84827e-06

           Step           Time
        3510000     7020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14565e+04    5.99252e+04    4.09486e+04    3.74432e+03   -9.28376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81769e+04    3.78334e+05    9.48767e+05   -5.81336e+04   -7.30725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11892e+04   -5.86212e+06    1.18227e+06   -4.67986e+06   -4.60666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12843e+02   -2.10907e+02    5.07952e+01    4.90503e-06

           Step           Time
        3515000     7030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15593e+04    5.95525e+04    4.10717e+04    3.68026e+03   -9.56735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84768e+04    3.78720e+05    9.49099e+05   -5.80714e+04   -7.30728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06385e+04   -5.86212e+06    1.18525e+06   -4.67688e+06   -4.60654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13631e+02   -2.10457e+02    1.57134e+01    4.88345e-06

           Step           Time
        3520000     7040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14998e+04    6.09368e+04    4.10243e+04    3.68588e+03   -9.41610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83373e+04    3.78721e+05    9.47286e+05   -5.81348e+04   -7.30292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11586e+04   -5.85782e+06    1.18488e+06   -4.67295e+06   -4.60642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13533e+02   -2.10916e+02    1.71878e+01    4.85824e-06

           Step           Time
        3525000     7050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19158e+04    6.07335e+04    4.12542e+04    3.89711e+03   -9.42338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82762e+04    3.77991e+05    9.45003e+05   -5.81276e+04   -7.29882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11117e+04   -5.85619e+06    1.18242e+06   -4.67377e+06   -4.60640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12882e+02   -2.10863e+02   -9.55684e+00    4.87200e-06

           Step           Time
        3530000     7060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17635e+04    6.06919e+04    4.07227e+04    3.68491e+03   -9.27010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80100e+04    3.78234e+05    9.41154e+05   -5.81748e+04   -7.29720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12356e+04   -5.85915e+06    1.18288e+06   -4.67627e+06   -4.60631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13004e+02   -2.11205e+02   -5.63371e+01    4.83412e-06

           Step           Time
        3535000     7070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16204e+04    6.05174e+04    4.10848e+04    3.66101e+03   -9.43177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80892e+04    3.78050e+05    9.44633e+05   -5.82200e+04   -7.30219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08825e+04   -5.86130e+06    1.18453e+06   -4.67677e+06   -4.60621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13441e+02   -2.11533e+02   -2.38526e+01    4.85339e-06

           Step           Time
        3540000     7080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16864e+04    6.02658e+04    4.10918e+04    3.72804e+03   -9.52735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84173e+04    3.78701e+05    9.45436e+05   -5.80628e+04   -7.30202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12911e+04   -5.85899e+06    1.18233e+06   -4.67666e+06   -4.60615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.10394e+02   -3.32211e+01    4.82644e-06

           Step           Time
        3545000     7090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17430e+04    6.02360e+04    4.11081e+04    3.53735e+03   -9.52062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83215e+04    3.78434e+05    9.51003e+05   -5.81524e+04   -7.30822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09669e+04   -5.86054e+06    1.18212e+06   -4.67842e+06   -4.60603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12804e+02   -2.11043e+02    5.30592e+01    4.92104e-06

           Step           Time
        3550000     7100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15851e+04    6.09974e+04    4.09733e+04    3.75304e+03   -9.57087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81306e+04    3.78518e+05    9.52555e+05   -5.81171e+04   -7.31077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08397e+04   -5.86110e+06    1.18458e+06   -4.67652e+06   -4.60595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13455e+02   -2.10787e+02    4.85840e+01    4.87841e-06

           Step           Time
        3555000     7110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18089e+04    5.98831e+04    4.15057e+04    3.67297e+03   -9.59245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82243e+04    3.79030e+05    9.49278e+05   -5.81159e+04   -7.30891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11371e+04   -5.86208e+06    1.18031e+06   -4.68176e+06   -4.60584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12326e+02   -2.10779e+02    1.46453e+01    4.78500e-06

           Step           Time
        3560000     7120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17104e+04    5.99201e+04    4.09264e+04    3.77279e+03   -9.42786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79274e+04    3.78714e+05    9.43347e+05   -5.81876e+04   -7.30198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08426e+04   -5.86244e+06    1.18159e+06   -4.68085e+06   -4.60584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12664e+02   -2.11299e+02   -4.59218e+01    4.87408e-06

           Step           Time
        3565000     7130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12918e+04    6.02288e+04    4.10914e+04    3.76078e+03   -9.62006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82451e+04    3.78712e+05    9.50252e+05   -5.81502e+04   -7.31118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09845e+04   -5.86438e+06    1.18331e+06   -4.68107e+06   -4.60569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.11027e+02    2.27188e+01    4.90395e-06

Writing checkpoint, step 3567600 at Tue Sep 10 03:20:34 2024


           Step           Time
        3570000     7140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15796e+04    6.00457e+04    4.09378e+04    3.68322e+03   -9.55069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82887e+04    3.78833e+05    9.44487e+05   -5.81306e+04   -7.30124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08812e+04   -5.86019e+06    1.18474e+06   -4.67545e+06   -4.60561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13497e+02   -2.10885e+02   -3.10503e+01    4.78083e-06

           Step           Time
        3575000     7150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18877e+04    6.02207e+04    4.11361e+04    3.57832e+03   -9.65420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81974e+04    3.79128e+05    9.50278e+05   -5.81872e+04   -7.30658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10605e+04   -5.85894e+06    1.18310e+06   -4.67584e+06   -4.60551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13063e+02   -2.11296e+02    4.07055e+01    4.76150e-06

           Step           Time
        3580000     7160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21544e+04    6.04050e+04    4.10451e+04    3.73477e+03   -9.56795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82197e+04    3.77858e+05    9.46358e+05   -5.81218e+04   -7.30133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11010e+04   -5.85815e+06    1.18390e+06   -4.67425e+06   -4.60543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13275e+02   -2.10822e+02   -4.07661e+01    4.85851e-06

           Step           Time
        3585000     7170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16785e+04    6.01639e+04    4.15283e+04    3.87052e+03   -9.69063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82577e+04    3.78437e+05    9.49584e+05   -5.82007e+04   -7.30858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10804e+04   -5.86187e+06    1.18647e+06   -4.67540e+06   -4.60536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13954e+02   -2.11393e+02    1.39589e+01    4.88030e-06

           Step           Time
        3590000     7180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22430e+04    6.03666e+04    4.12136e+04    3.52599e+03   -9.42268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81762e+04    3.77836e+05    9.47275e+05   -5.81259e+04   -7.30281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08932e+04   -5.85883e+06    1.18355e+06   -4.67528e+06   -4.60521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.10851e+02    7.01862e+00    4.83516e-06

           Step           Time
        3595000     7190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16253e+04    6.00789e+04    4.13650e+04    3.71655e+03   -9.59022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81510e+04    3.78599e+05    9.51552e+05   -5.81982e+04   -7.31064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10829e+04   -5.86225e+06    1.18376e+06   -4.67849e+06   -4.60516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.11376e+02    3.83531e+01    4.81704e-06

           Step           Time
        3600000     7200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21172e+04    6.03260e+04    4.07655e+04    3.79034e+03   -9.52667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82060e+04    3.77003e+05    9.47972e+05   -5.81010e+04   -7.30389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12797e+04   -5.86006e+06    1.18200e+06   -4.67806e+06   -4.60508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12772e+02   -2.10670e+02   -4.00630e+01    4.83323e-06

           Step           Time
        3605000     7210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13964e+04    6.00359e+04    4.08810e+04    3.61298e+03   -9.53288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81438e+04    3.78455e+05    9.48740e+05   -5.81829e+04   -7.31034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09836e+04   -5.86581e+06    1.18086e+06   -4.68494e+06   -4.60499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12471e+02   -2.11264e+02   -2.91400e+01    4.83301e-06

           Step           Time
        3610000     7220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14609e+04    5.94382e+04    4.10000e+04    3.72825e+03   -9.47423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82064e+04    3.78714e+05    9.51725e+05   -5.81440e+04   -7.30990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11670e+04   -5.86208e+06    1.18380e+06   -4.67827e+06   -4.60490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13249e+02   -2.10982e+02    3.50820e+01    4.82618e-06

           Step           Time
        3615000     7230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19771e+04    6.01347e+04    4.11296e+04    3.81526e+03   -9.53972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82410e+04    3.79040e+05    9.41379e+05   -5.80810e+04   -7.29602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12148e+04   -5.85670e+06    1.18201e+06   -4.67469e+06   -4.60479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12775e+02   -2.10526e+02   -9.65844e+01    4.82785e-06

           Step           Time
        3620000     7240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14941e+04    6.06683e+04    4.11853e+04    3.66757e+03   -9.45030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81883e+04    3.79012e+05    9.47746e+05   -5.81041e+04   -7.30402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12103e+04   -5.85841e+06    1.18607e+06   -4.67233e+06   -4.60470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13850e+02   -2.10693e+02    6.62620e-01    4.82467e-06

           Step           Time
        3625000     7250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12949e+04    6.05367e+04    4.14216e+04    3.80241e+03   -9.48115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83093e+04    3.78880e+05    9.45572e+05   -5.81581e+04   -7.30102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13157e+04   -5.85753e+06    1.18492e+06   -4.67261e+06   -4.60469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13544e+02   -2.11084e+02    4.57637e+01    4.77815e-06

           Step           Time
        3630000     7260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17513e+04    6.05058e+04    4.08063e+04    3.70969e+03   -9.29739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82113e+04    3.78171e+05    9.49673e+05   -5.82175e+04   -7.30470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10035e+04   -5.85839e+06    1.18422e+06   -4.67417e+06   -4.60458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.11515e+02    5.46420e+01    4.84820e-06

           Step           Time
        3635000     7270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13757e+04    6.01988e+04    4.09591e+04    3.57278e+03   -9.50206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82032e+04    3.78326e+05    9.47783e+05   -5.82022e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10859e+04   -5.86138e+06    1.18322e+06   -4.67816e+06   -4.60455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13095e+02   -2.11405e+02    1.91441e+01    4.83646e-06

           Step           Time
        3640000     7280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17670e+04    5.96440e+04    4.10656e+04    3.66296e+03   -9.37024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83334e+04    3.78572e+05    9.45709e+05   -5.81147e+04   -7.30250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06745e+04   -5.86056e+06    1.18473e+06   -4.67583e+06   -4.60445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13494e+02   -2.10770e+02   -1.42456e+01    4.92681e-06

           Step           Time
        3645000     7290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15412e+04    5.98274e+04    4.11835e+04    3.73159e+03   -9.38796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82839e+04    3.78699e+05    9.46110e+05   -5.81688e+04   -7.30152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11887e+04   -5.85851e+06    1.18310e+06   -4.67540e+06   -4.60429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13064e+02   -2.11162e+02    4.72177e+01    4.86510e-06

           Step           Time
        3650000     7300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11243e+04    6.09060e+04    4.10113e+04    3.72813e+03   -9.50076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83475e+04    3.78773e+05    9.48273e+05   -5.81308e+04   -7.30343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12723e+04   -5.85763e+06    1.18539e+06   -4.67224e+06   -4.60420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13669e+02   -2.10887e+02    2.22961e+01    4.89782e-06

           Step           Time
        3655000     7310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18887e+04    6.01716e+04    4.10910e+04    3.63223e+03   -9.53691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80636e+04    3.78223e+05    9.47798e+05   -5.82183e+04   -7.30781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15430e+04   -5.86315e+06    1.18215e+06   -4.68100e+06   -4.60408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.11521e+02   -2.13884e+01    4.85518e-06

           Step           Time
        3660000     7320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17784e+04    6.02612e+04    4.09003e+04    3.63555e+03   -9.48575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80001e+04    3.79201e+05    9.51246e+05   -5.81120e+04   -7.30871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11136e+04   -5.86018e+06    1.18212e+06   -4.67806e+06   -4.60397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.10750e+02    8.44929e+00    4.82700e-06

           Step           Time
        3665000     7330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16576e+04    5.99524e+04    4.09983e+04    3.68773e+03   -9.75812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80931e+04    3.79303e+05    9.43777e+05   -5.81710e+04   -7.30372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10335e+04   -5.86314e+06    1.18380e+06   -4.67934e+06   -4.60389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.11178e+02   -6.00942e+01    4.82413e-06

           Step           Time
        3670000     7340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16416e+04    5.92823e+04    4.13425e+04    3.60895e+03   -9.74054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84071e+04    3.79332e+05    9.40749e+05   -5.81374e+04   -7.29633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12211e+04   -5.85862e+06    1.18168e+06   -4.67694e+06   -4.60383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12687e+02   -2.10934e+02   -5.78353e+01    4.81435e-06

           Step           Time
        3675000     7350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15817e+04    6.02063e+04    4.12616e+04    3.68786e+03   -9.59973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81117e+04    3.78946e+05    9.50588e+05   -5.81530e+04   -7.31077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10024e+04   -5.86314e+06    1.18370e+06   -4.67944e+06   -4.60371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.11047e+02    3.11667e+00    4.80472e-06

           Step           Time
        3680000     7360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14070e+04    5.97302e+04    4.11187e+04    3.65850e+03   -9.50538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82962e+04    3.79150e+05    9.48223e+05   -5.82101e+04   -7.31009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09497e+04   -5.86527e+06    1.18157e+06   -4.68370e+06   -4.60370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12658e+02   -2.11461e+02   -4.80689e+00    4.86803e-06

           Step           Time
        3685000     7370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19764e+04    5.96734e+04    4.07223e+04    3.64230e+03   -9.40602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81979e+04    3.78597e+05    9.48133e+05   -5.80926e+04   -7.30727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09875e+04   -5.86284e+06    1.18452e+06   -4.67831e+06   -4.60360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13439e+02   -2.10610e+02   -1.93362e+01    4.87334e-06

           Step           Time
        3690000     7380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13078e+04    5.95986e+04    4.12502e+04    3.60411e+03   -9.43133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85011e+04    3.78840e+05    9.49606e+05   -5.81194e+04   -7.30992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08467e+04   -5.86392e+06    1.18080e+06   -4.68312e+06   -4.60348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12454e+02   -2.10804e+02    5.45776e+01    4.89438e-06

           Step           Time
        3695000     7390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17246e+04    6.02721e+04    4.10761e+04    3.64854e+03   -9.50816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82681e+04    3.78932e+05    9.45995e+05   -5.81361e+04   -7.29886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12953e+04   -5.85529e+06    1.18320e+06   -4.67209e+06   -4.60330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13089e+02   -2.10925e+02    1.34982e+01    4.90136e-06

           Step           Time
        3700000     7400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16588e+04    6.05867e+04    4.10663e+04    3.75240e+03   -9.37415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82635e+04    3.79316e+05    9.45311e+05   -5.81462e+04   -7.30106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13555e+04   -5.85727e+06    1.18166e+06   -4.67561e+06   -4.60313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12681e+02   -2.10998e+02    1.38402e+01    4.76532e-06

           Step           Time
        3705000     7410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19406e+04    5.95671e+04    4.10799e+04    3.62188e+03   -9.50804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80757e+04    3.79015e+05    9.50427e+05   -5.81642e+04   -7.30919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10771e+04   -5.86206e+06    1.18247e+06   -4.67959e+06   -4.60314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.11129e+02    8.79623e+00    4.78614e-06

           Step           Time
        3710000     7420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14224e+04    5.98054e+04    4.12961e+04    3.63894e+03   -9.45747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84046e+04    3.78756e+05    9.42766e+05   -5.80717e+04   -7.30003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11076e+04   -5.86036e+06    1.18184e+06   -4.67852e+06   -4.60307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12730e+02   -2.10458e+02   -5.53406e+01    4.78254e-06

           Step           Time
        3715000     7430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12325e+04    6.04065e+04    4.11086e+04    3.63187e+03   -9.53338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82552e+04    3.78550e+05    9.48986e+05   -5.81756e+04   -7.30808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13179e+04   -5.86230e+06    1.18407e+06   -4.67824e+06   -4.60298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13319e+02   -2.11212e+02    1.14275e+01    4.87585e-06

           Step           Time
        3720000     7440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16852e+04    6.02769e+04    4.13201e+04    3.54941e+03   -9.56202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83013e+04    3.78593e+05    9.48361e+05   -5.80679e+04   -7.30212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13882e+04   -5.85627e+06    1.18574e+06   -4.67053e+06   -4.60298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13763e+02   -2.10431e+02    2.70881e+01    4.86053e-06

           Step           Time
        3725000     7450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13992e+04    5.99902e+04    4.10829e+04    3.60138e+03   -9.36034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83481e+04    3.78529e+05    9.47870e+05   -5.81620e+04   -7.30472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13914e+04   -5.86003e+06    1.18221e+06   -4.67782e+06   -4.60283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12828e+02   -2.11112e+02    2.83251e+01    4.80045e-06

           Step           Time
        3730000     7460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18704e+04    6.12152e+04    4.10156e+04    3.66607e+03   -9.38276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83103e+04    3.78330e+05    9.42727e+05   -5.81174e+04   -7.29850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12374e+04   -5.85763e+06    1.18642e+06   -4.67121e+06   -4.60285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13942e+02   -2.10789e+02   -2.99375e+01    4.79485e-06

           Step           Time
        3735000     7470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11975e+04    5.99926e+04    4.09682e+04    3.81797e+03   -9.53364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81777e+04    3.79587e+05    9.46655e+05   -5.81191e+04   -7.30454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09450e+04   -5.86085e+06    1.18513e+06   -4.67571e+06   -4.60275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13601e+02   -2.10802e+02   -4.15403e+00    4.84651e-06

Writing checkpoint, step 3736600 at Tue Sep 10 03:35:34 2024


           Step           Time
        3740000     7480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15311e+04    6.00788e+04    4.12596e+04    3.59066e+03   -9.52872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82870e+04    3.79595e+05    9.48504e+05   -5.80441e+04   -7.30555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07543e+04   -5.85952e+06    1.18344e+06   -4.67608e+06   -4.60263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.10259e+02   -6.49462e+00    4.85263e-06

           Step           Time
        3745000     7490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14466e+04    6.05612e+04    4.12170e+04    3.67868e+03   -9.53748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82812e+04    3.79469e+05    9.45066e+05   -5.81467e+04   -7.30250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13232e+04   -5.85915e+06    1.18395e+06   -4.67519e+06   -4.60248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.11002e+02   -1.88879e+01    4.84759e-06

           Step           Time
        3750000     7500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16643e+04    6.00189e+04    4.08319e+04    3.68242e+03   -9.49424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80790e+04    3.79879e+05    9.47002e+05   -5.81932e+04   -7.30819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13612e+04   -5.86336e+06    1.18007e+06   -4.68329e+06   -4.60240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12261e+02   -2.11339e+02   -1.71550e+01    4.85071e-06

           Step           Time
        3755000     7510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17640e+04    6.04159e+04    4.12801e+04    3.69349e+03   -9.55170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80177e+04    3.78549e+05    9.47961e+05   -5.81727e+04   -7.31054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09124e+04   -5.86567e+06    1.18261e+06   -4.68306e+06   -4.60230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12934e+02   -2.11190e+02   -4.95437e+01    4.86323e-06

           Step           Time
        3760000     7520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15342e+04    6.00517e+04    4.15250e+04    3.68237e+03   -9.52749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81549e+04    3.79644e+05    9.49177e+05   -5.81378e+04   -7.30434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13696e+04   -5.85686e+06    1.18153e+06   -4.67533e+06   -4.60229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12647e+02   -2.10938e+02    3.86389e+01    4.95666e-06

           Step           Time
        3765000     7530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20885e+04    6.02494e+04    4.11143e+04    3.64710e+03   -9.52766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81916e+04    3.78800e+05    9.47216e+05   -5.81117e+04   -7.30683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12874e+04   -5.86188e+06    1.18261e+06   -4.67927e+06   -4.60211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12933e+02   -2.10748e+02   -6.87399e+01    4.84726e-06

           Step           Time
        3770000     7540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11125e+04    6.03188e+04    4.08928e+04    3.67778e+03   -9.67990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81140e+04    3.79361e+05    9.49009e+05   -5.81939e+04   -7.30496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08768e+04   -5.85947e+06    1.18279e+06   -4.67668e+06   -4.60212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12981e+02   -2.11344e+02    3.18092e+01    4.94343e-06

           Step           Time
        3775000     7550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19188e+04    6.00558e+04    4.12686e+04    3.83461e+03   -9.77457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84176e+04    3.78288e+05    9.48170e+05   -5.81187e+04   -7.30539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15518e+04   -5.85978e+06    1.18035e+06   -4.67943e+06   -4.60197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12335e+02   -2.10799e+02    1.72826e+01    4.90469e-06

           Step           Time
        3780000     7560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16061e+04    6.00614e+04    4.11929e+04    3.72910e+03   -9.74966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81179e+04    3.79130e+05    9.51946e+05   -5.81769e+04   -7.31180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10724e+04   -5.86287e+06    1.18323e+06   -4.67964e+06   -4.60182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.11221e+02    4.42050e+01    4.84026e-06

           Step           Time
        3785000     7570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16777e+04    5.96620e+04    4.10904e+04    3.78703e+03   -9.43747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81719e+04    3.79894e+05    9.46812e+05   -5.81673e+04   -7.30508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10575e+04   -5.86054e+06    1.18258e+06   -4.67796e+06   -4.60174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12925e+02   -2.11151e+02   -2.23278e+01    4.88670e-06

           Step           Time
        3790000     7580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18202e+04    5.99235e+04    4.12260e+04    3.60724e+03   -9.68795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81022e+04    3.79435e+05    9.45375e+05   -5.81539e+04   -7.30161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09471e+04   -5.85902e+06    1.18481e+06   -4.67420e+06   -4.60163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13517e+02   -2.11054e+02   -3.86091e+01    4.88259e-06

           Step           Time
        3795000     7590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19701e+04    6.01776e+04    4.12564e+04    3.65243e+03   -9.67263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83941e+04    3.78949e+05    9.46626e+05   -5.81612e+04   -7.30154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10631e+04   -5.85728e+06    1.18537e+06   -4.67191e+06   -4.60159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13664e+02   -2.11107e+02    1.51924e+01    4.95341e-06

           Step           Time
        3800000     7600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16389e+04    6.02273e+04    4.12037e+04    3.69851e+03   -9.65253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84067e+04    3.79647e+05    9.47028e+05   -5.81737e+04   -7.31015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10411e+04   -5.86509e+06    1.18395e+06   -4.68113e+06   -4.60144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.11198e+02   -8.48810e+00    4.98447e-06

           Step           Time
        3805000     7610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19420e+04    6.06294e+04    4.09671e+04    3.65709e+03   -9.55724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82040e+04    3.79409e+05    9.46493e+05   -5.81712e+04   -7.30656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09862e+04   -5.86200e+06    1.18074e+06   -4.68126e+06   -4.60129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12439e+02   -2.11179e+02   -3.55033e+01    4.89846e-06

           Step           Time
        3810000     7620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14776e+04    6.02863e+04    4.12244e+04    3.72262e+03   -9.62395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80248e+04    3.78635e+05    9.46250e+05   -5.81327e+04   -7.30043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12212e+04   -5.85734e+06    1.18326e+06   -4.67408e+06   -4.60126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.10901e+02   -2.69986e+01    4.84064e-06

           Step           Time
        3815000     7630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14524e+04    5.98679e+04    4.12670e+04    3.83150e+03   -9.58498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85118e+04    3.78360e+05    9.49891e+05   -5.81728e+04   -7.30786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10344e+04   -5.86140e+06    1.18414e+06   -4.67726e+06   -4.60119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13338e+02   -2.11191e+02    6.69445e+01    4.87253e-06

           Step           Time
        3820000     7640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20018e+04    6.05422e+04    4.10954e+04    3.68118e+03   -9.53206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80164e+04    3.77801e+05    9.43885e+05   -5.81325e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11124e+04   -5.86248e+06    1.18202e+06   -4.68046e+06   -4.60104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.10899e+02   -2.45659e+01    4.82202e-06

           Step           Time
        3825000     7650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14739e+04    6.06078e+04    4.12423e+04    3.62897e+03   -9.67582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83233e+04    3.78093e+05    9.51409e+05   -5.80679e+04   -7.31025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15394e+04   -5.86168e+06    1.18129e+06   -4.68039e+06   -4.60092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12584e+02   -2.10431e+02    3.14618e+01    4.89613e-06

           Step           Time
        3830000     7660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13820e+04    6.10111e+04    4.09966e+04    3.70953e+03   -9.60535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83196e+04    3.77759e+05    9.48920e+05   -5.81950e+04   -7.30426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08199e+04   -5.85914e+06    1.18269e+06   -4.67645e+06   -4.60090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.11352e+02    5.16297e+01    4.91157e-06

           Step           Time
        3835000     7670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15506e+04    6.02755e+04    4.13608e+04    3.49893e+03   -9.40443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82378e+04    3.78423e+05    9.50276e+05   -5.82040e+04   -7.30953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12339e+04   -5.86228e+06    1.18070e+06   -4.68158e+06   -4.60081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12428e+02   -2.11417e+02    2.35393e+01    4.90347e-06

           Step           Time
        3840000     7680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14486e+04    6.00581e+04    4.08801e+04    3.69039e+03   -9.45684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82745e+04    3.79057e+05    9.43714e+05   -5.81087e+04   -7.30053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09645e+04   -5.86001e+06    1.18213e+06   -4.67788e+06   -4.60074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.10726e+02   -7.07030e+01    4.91595e-06

           Step           Time
        3845000     7690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17628e+04    6.01146e+04    4.12491e+04    3.79836e+03   -9.68302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82043e+04    3.78277e+05    9.43937e+05   -5.81259e+04   -7.29942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13925e+04   -5.85849e+06    1.17906e+06   -4.67943e+06   -4.60056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11995e+02   -2.10851e+02   -6.79337e+01    4.85901e-06

           Step           Time
        3850000     7700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18267e+04    5.98720e+04    4.13639e+04    3.63019e+03   -9.51461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79950e+04    3.78736e+05    9.47105e+05   -5.81166e+04   -7.30685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11702e+04   -5.86278e+06    1.18255e+06   -4.68023e+06   -4.60050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.10784e+02   -3.90651e+01    4.87864e-06

           Step           Time
        3855000     7710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17916e+04    6.07769e+04    4.12144e+04    3.63925e+03   -9.46487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83452e+04    3.79139e+05    9.46798e+05   -5.81502e+04   -7.30394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10121e+04   -5.85884e+06    1.18535e+06   -4.67349e+06   -4.60044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13659e+02   -2.11027e+02    2.47608e+01    4.93376e-06

           Step           Time
        3860000     7720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12821e+04    6.07172e+04    4.11322e+04    3.63552e+03   -9.53431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81310e+04    3.79032e+05    9.41362e+05   -5.80830e+04   -7.29923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11281e+04   -5.86043e+06    1.18316e+06   -4.67727e+06   -4.60036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13079e+02   -2.10541e+02   -7.99167e+01    4.90401e-06

           Step           Time
        3865000     7730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18168e+04    6.00642e+04    4.10390e+04    3.54267e+03   -9.37379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83118e+04    3.78203e+05    9.46502e+05   -5.81584e+04   -7.30057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13044e+04   -5.85732e+06    1.18555e+06   -4.67177e+06   -4.60035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13712e+02   -2.11087e+02    5.28945e+00    4.88175e-06

           Step           Time
        3870000     7740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17234e+04    5.99039e+04    4.09657e+04    3.75921e+03   -9.56558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81970e+04    3.78334e+05    9.49672e+05   -5.81085e+04   -7.31180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12623e+04   -5.86565e+06    1.17965e+06   -4.68600e+06   -4.60024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12150e+02   -2.10725e+02   -2.58268e+01    4.89367e-06

           Step           Time
        3875000     7750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20573e+04    5.96520e+04    4.11647e+04    3.60409e+03   -9.56805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80534e+04    3.79046e+05    9.52156e+05   -5.81308e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12941e+04   -5.85607e+06    1.18226e+06   -4.67381e+06   -4.60016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12841e+02   -2.10887e+02    5.72619e+01    4.90323e-06

           Step           Time
        3880000     7760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15498e+04    6.12368e+04    4.13770e+04    3.75186e+03   -9.66073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82185e+04    3.78437e+05    9.44689e+05   -5.82281e+04   -7.29817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11669e+04   -5.85563e+06    1.18254e+06   -4.67309e+06   -4.60003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.11592e+02   -3.50428e+00    4.79434e-06

           Step           Time
        3885000     7770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19025e+04    6.03331e+04    4.11697e+04    3.75745e+03   -9.44997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81168e+04    3.78612e+05    9.51506e+05   -5.81301e+04   -7.31174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12474e+04   -5.86268e+06    1.18592e+06   -4.67676e+06   -4.59999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13809e+02   -2.10882e+02    1.89085e+00    4.99092e-06

           Step           Time
        3890000     7780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18062e+04    5.95112e+04    4.14630e+04    3.54246e+03   -9.57853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81379e+04    3.79146e+05    9.49258e+05   -5.81381e+04   -7.30614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09344e+04   -5.86005e+06    1.18043e+06   -4.67962e+06   -4.59992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12357e+02   -2.10940e+02   -6.62366e+00    4.88002e-06

           Step           Time
        3895000     7790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18152e+04    5.98360e+04    4.11009e+04    3.58206e+03   -9.44774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81805e+04    3.79189e+05    9.46996e+05   -5.80859e+04   -7.30808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12621e+04   -5.86365e+06    1.18470e+06   -4.67895e+06   -4.59987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13485e+02   -2.10561e+02   -6.94619e+01    4.79700e-06

           Step           Time
        3900000     7800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16377e+04    6.00757e+04    4.12000e+04    3.72198e+03   -9.42247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82294e+04    3.79037e+05    9.48195e+05   -5.81277e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10332e+04   -5.85800e+06    1.18550e+06   -4.67250e+06   -4.59977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13698e+02   -2.10864e+02    1.76479e+01    4.92310e-06

           Step           Time
        3905000     7810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14718e+04    6.01900e+04    4.13375e+04    3.77474e+03   -9.41044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81629e+04    3.79121e+05    9.51722e+05   -5.81767e+04   -7.31283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15429e+04   -5.86310e+06    1.18216e+06   -4.68093e+06   -4.59955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12815e+02   -2.11219e+02    6.21883e+01    4.76564e-06

Writing checkpoint, step 3905400 at Tue Sep 10 03:50:33 2024


           Step           Time
        3910000     7820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16993e+04    6.04034e+04    4.13291e+04    3.71548e+03   -9.64848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84858e+04    3.80032e+05    9.43220e+05   -5.82210e+04   -7.29785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12537e+04   -5.85558e+06    1.18314e+06   -4.67244e+06   -4.59952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.11541e+02    2.95126e+01    4.88354e-06

           Step           Time
        3915000     7830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17188e+04    6.03129e+04    4.12526e+04    3.68368e+03   -9.27991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78982e+04    3.78151e+05    9.47152e+05   -5.80964e+04   -7.30302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10404e+04   -5.85919e+06    1.18100e+06   -4.67819e+06   -4.59945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12507e+02   -2.10637e+02   -4.45515e+01    4.86835e-06

           Step           Time
        3920000     7840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16527e+04    6.00848e+04    4.11917e+04    3.78513e+03   -9.58171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83810e+04    3.78724e+05    9.47198e+05   -5.81883e+04   -7.30420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09644e+04   -5.85999e+06    1.18353e+06   -4.67646e+06   -4.59937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.11304e+02    1.86977e+01    4.86480e-06

           Step           Time
        3925000     7850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12444e+04    6.02520e+04    4.12359e+04    3.51599e+03   -9.52252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79960e+04    3.78817e+05    9.50075e+05   -5.81318e+04   -7.30632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11388e+04   -5.85970e+06    1.18143e+06   -4.67826e+06   -4.59925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12621e+02   -2.10894e+02    3.28764e+01    4.91815e-06

           Step           Time
        3930000     7860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17267e+04    6.04199e+04    4.09213e+04    3.67620e+03   -9.56674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81472e+04    3.79606e+05    9.46337e+05   -5.82042e+04   -7.30375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13395e+04   -5.85935e+06    1.18159e+06   -4.67776e+06   -4.59909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12662e+02   -2.11419e+02   -4.91502e+00    4.82320e-06

           Step           Time
        3935000     7870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16297e+04    6.01955e+04    4.12135e+04    3.73621e+03   -9.52573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82693e+04    3.78830e+05    9.49771e+05   -5.81991e+04   -7.30743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09197e+04   -5.86059e+06    1.18106e+06   -4.67953e+06   -4.59905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12523e+02   -2.11381e+02    4.26554e+00    4.87191e-06

           Step           Time
        3940000     7880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17227e+04    5.98116e+04    4.14253e+04    3.70605e+03   -9.76311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82563e+04    3.79406e+05    9.53526e+05   -5.81777e+04   -7.31820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08703e+04   -5.86741e+06    1.18190e+06   -4.68551e+06   -4.59894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12745e+02   -2.11227e+02    4.67381e+01    4.88307e-06

           Step           Time
        3945000     7890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17574e+04    6.00570e+04    4.13665e+04    3.62551e+03   -9.64173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83187e+04    3.79051e+05    9.43109e+05   -5.81309e+04   -7.29968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09426e+04   -5.85923e+06    1.18144e+06   -4.67779e+06   -4.59892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.10887e+02   -5.12560e+01    4.85804e-06

           Step           Time
        3950000     7900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17768e+04    6.02308e+04    4.13353e+04    3.64403e+03   -9.54405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82683e+04    3.79745e+05    9.46000e+05   -5.81830e+04   -7.30236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12158e+04   -5.85787e+06    1.18419e+06   -4.67368e+06   -4.59880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13352e+02   -2.11265e+02    1.81806e+01    4.86562e-06

           Step           Time
        3955000     7910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14565e+04    6.02509e+04    4.12887e+04    3.55698e+03   -9.65876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81635e+04    3.78581e+05    9.49942e+05   -5.81424e+04   -7.31239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08780e+04   -5.86607e+06    1.18233e+06   -4.68374e+06   -4.59875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.10971e+02    1.84709e+01    4.87898e-06

           Step           Time
        3960000     7920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13558e+04    5.96439e+04    4.11859e+04    3.55600e+03   -9.63747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84551e+04    3.79672e+05    9.48266e+05   -5.82006e+04   -7.31283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09010e+04   -5.86763e+06    1.18202e+06   -4.68561e+06   -4.59873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12777e+02   -2.11392e+02    2.39073e+01    4.98554e-06

           Step           Time
        3965000     7930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18329e+04    6.00142e+04    4.13167e+04    3.56431e+03   -9.67720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81454e+04    3.79765e+05    9.50771e+05   -5.81611e+04   -7.31005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11284e+04   -5.86135e+06    1.18346e+06   -4.67789e+06   -4.59854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13159e+02   -2.11106e+02    2.60751e+01    4.88073e-06

           Step           Time
        3970000     7940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15119e+04    6.11704e+04    4.12702e+04    3.59595e+03   -9.63930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83536e+04    3.79712e+05    9.50858e+05   -5.81513e+04   -7.31189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08249e+04   -5.86238e+06    1.18303e+06   -4.67936e+06   -4.59846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.11035e+02    4.02771e+01    4.82904e-06

           Step           Time
        3975000     7950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14804e+04    5.94435e+04    4.12147e+04    3.73643e+03   -9.50921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83961e+04    3.80163e+05    9.50570e+05   -5.81523e+04   -7.31167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08077e+04   -5.86352e+06    1.18234e+06   -4.68118e+06   -4.59839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12861e+02   -2.11042e+02    2.59526e+01    4.81921e-06

           Step           Time
        3980000     7960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11919e+04    5.99980e+04    4.13592e+04    3.69618e+03   -9.61221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79944e+04    3.80173e+05    9.42556e+05   -5.82043e+04   -7.30365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13019e+04   -5.86320e+06    1.18006e+06   -4.68314e+06   -4.59832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12258e+02   -2.11420e+02   -5.58280e+01    4.84062e-06

           Step           Time
        3985000     7970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16690e+04    6.05517e+04    4.09665e+04    3.75253e+03   -9.66460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82649e+04    3.80220e+05    9.47569e+05   -5.81943e+04   -7.30377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12304e+04   -5.85740e+06    1.18017e+06   -4.67723e+06   -4.59819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12289e+02   -2.11347e+02    6.55360e+01    4.82221e-06

           Step           Time
        3990000     7980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18344e+04    6.01554e+04    4.08865e+04    3.69945e+03   -9.40297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81321e+04    3.80736e+05    9.48757e+05   -5.81473e+04   -7.30775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08029e+04   -5.86029e+06    1.18322e+06   -4.67708e+06   -4.59813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13094e+02   -2.11006e+02    8.33814e+00    4.83459e-06

           Step           Time
        3995000     7990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16213e+04    6.06572e+04    4.11069e+04    3.79533e+03   -9.51238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80953e+04    3.80503e+05    9.43328e+05   -5.80726e+04   -7.29749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10954e+04   -5.85487e+06    1.18390e+06   -4.67097e+06   -4.59804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13275e+02   -2.10465e+02   -6.68849e+01    4.80318e-06

           Step           Time
        4000000     8000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16051e+04    5.96906e+04    4.11679e+04    3.51043e+03   -9.68341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83120e+04    3.80805e+05    9.50161e+05   -5.81780e+04   -7.31614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12824e+04   -5.86747e+06    1.18276e+06   -4.68471e+06   -4.59795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12973e+02   -2.11229e+02    2.24997e+01    4.88067e-06

           Step           Time
        4005000     8010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14277e+04    6.03084e+04    4.10936e+04    3.54625e+03   -9.41940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81840e+04    3.79541e+05    9.47456e+05   -5.81708e+04   -7.30535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11147e+04   -5.86027e+06    1.18429e+06   -4.67598e+06   -4.59794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13377e+02   -2.11176e+02   -8.99709e+00    4.90033e-06

           Step           Time
        4010000     8020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18376e+04    6.04716e+04    4.10462e+04    3.77517e+03   -9.30881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82580e+04    3.78746e+05    9.47569e+05   -5.82300e+04   -7.30454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08087e+04   -5.85957e+06    1.18237e+06   -4.67720e+06   -4.59781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12869e+02   -2.11606e+02    3.15560e+01    4.85097e-06

           Step           Time
        4015000     8030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10943e+04    5.97090e+04    4.10842e+04    3.72676e+03   -9.62571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84610e+04    3.80153e+05    9.49258e+05   -5.81380e+04   -7.31170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14222e+04   -5.86455e+06    1.18098e+06   -4.68357e+06   -4.59770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12503e+02   -2.10939e+02    4.71759e+01    4.85966e-06

           Step           Time
        4020000     8040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18493e+04    5.98168e+04    4.10696e+04    3.53186e+03   -9.37134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82451e+04    3.78724e+05    9.50843e+05   -5.81991e+04   -7.30732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09404e+04   -5.85987e+06    1.18132e+06   -4.67855e+06   -4.59760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12593e+02   -2.11382e+02    6.80839e+01    4.73615e-06

           Step           Time
        4025000     8050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17082e+04    5.99705e+04    4.12191e+04    3.64353e+03   -9.55027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81563e+04    3.79767e+05    9.48448e+05   -5.81701e+04   -7.30794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13226e+04   -5.86143e+06    1.18355e+06   -4.67787e+06   -4.59759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.11171e+02    1.78632e+01    4.78154e-06

           Step           Time
        4030000     8060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.25549e+04    5.95887e+04    4.12461e+04    3.54477e+03   -9.36001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82597e+04    3.79121e+05    9.49176e+05   -5.81529e+04   -7.30901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08204e+04   -5.86221e+06    1.18373e+06   -4.67848e+06   -4.59743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.11047e+02   -2.79105e+00    4.79807e-06

           Step           Time
        4035000     8070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17746e+04    5.97326e+04    4.13067e+04    3.61493e+03   -9.63537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83244e+04    3.79605e+05    9.46806e+05   -5.81432e+04   -7.30352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11997e+04   -5.85893e+06    1.18011e+06   -4.67882e+06   -4.59740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12272e+02   -2.10977e+02   -3.73165e+00    4.90946e-06

           Step           Time
        4040000     8080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20813e+04    6.02857e+04    4.10063e+04    3.54337e+03   -9.37152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79818e+04    3.79074e+05    9.45614e+05   -5.82057e+04   -7.30281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11040e+04   -5.85970e+06    1.18312e+06   -4.67657e+06   -4.59732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.11430e+02   -5.13340e+01    4.82832e-06

           Step           Time
        4045000     8090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15064e+04    6.02671e+04    4.09938e+04    3.74473e+03   -9.65113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82107e+04    3.80089e+05    9.47587e+05   -5.81701e+04   -7.30578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10780e+04   -5.86012e+06    1.18342e+06   -4.67670e+06   -4.59721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13149e+02   -2.11172e+02    9.11642e+00    4.88488e-06

           Step           Time
        4050000     8100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17995e+04    6.03429e+04    4.09972e+04    3.70875e+03   -9.61045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84009e+04    3.79290e+05    9.44617e+05   -5.81197e+04   -7.29978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10250e+04   -5.85733e+06    1.18233e+06   -4.67500e+06   -4.59716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.10806e+02   -3.65294e+01    4.82709e-06

           Step           Time
        4055000     8110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16759e+04    5.98413e+04    4.14908e+04    3.77230e+03   -9.47840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83225e+04    3.79485e+05    9.46915e+05   -5.81448e+04   -7.30649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07442e+04   -5.86186e+06    1.18286e+06   -4.67900e+06   -4.59703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.10988e+02   -2.95175e+01    4.86896e-06

           Step           Time
        4060000     8120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16491e+04    6.02030e+04    4.08909e+04    3.63366e+03   -9.59050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81699e+04    3.79374e+05    9.43176e+05   -5.81616e+04   -7.30249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12021e+04   -5.86194e+06    1.18908e+06   -4.67286e+06   -4.59705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14646e+02   -2.11110e+02   -3.97487e+01    4.82051e-06

           Step           Time
        4065000     8130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19442e+04    6.07156e+04    4.05360e+04    3.64710e+03   -9.48960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81307e+04    3.79107e+05    9.47994e+05   -5.80737e+04   -7.30138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11011e+04   -5.85577e+06    1.18631e+06   -4.66946e+06   -4.59691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13912e+02   -2.10473e+02    1.22507e+01    4.83557e-06

           Step           Time
        4070000     8140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20620e+04    6.03053e+04    4.12437e+04    3.82316e+03   -9.59532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81287e+04    3.78316e+05    9.46028e+05   -5.81800e+04   -7.30742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11766e+04   -5.86412e+06    1.18437e+06   -4.67974e+06   -4.59677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13400e+02   -2.11243e+02   -4.64909e+01    4.68155e-06

Writing checkpoint, step 4074500 at Tue Sep 10 04:05:34 2024


           Step           Time
        4075000     8150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15993e+04    6.03473e+04    4.09942e+04    3.64743e+03   -9.53220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81905e+04    3.78949e+05    9.53802e+05   -5.81638e+04   -7.31402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11408e+04   -5.86305e+06    1.18530e+06   -4.67775e+06   -4.59675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13646e+02   -2.11126e+02    6.47245e+01    4.79421e-06

           Step           Time
        4080000     8160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17030e+04    5.98894e+04    4.07383e+04    3.69145e+03   -9.40943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82233e+04    3.78352e+05    9.46400e+05   -5.81684e+04   -7.30104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11645e+04   -5.85845e+06    1.18297e+06   -4.67548e+06   -4.59668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.11159e+02   -1.01414e+00    4.81968e-06

           Step           Time
        4085000     8170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14699e+04    6.03943e+04    4.10568e+04    3.75077e+03   -9.46561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83158e+04    3.79081e+05    9.42982e+05   -5.81397e+04   -7.30053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09133e+04   -5.86017e+06    1.18540e+06   -4.67476e+06   -4.59660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13673e+02   -2.10951e+02   -5.07619e+01    4.90731e-06

           Step           Time
        4090000     8180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17005e+04    6.00287e+04    4.10354e+04    3.69672e+03   -9.69888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81577e+04    3.79359e+05    9.45713e+05   -5.81413e+04   -7.30018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12290e+04   -5.85710e+06    1.18012e+06   -4.67698e+06   -4.59643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12274e+02   -2.10963e+02   -1.53541e+01    4.86936e-06

           Step           Time
        4095000     8190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20639e+04    5.97739e+04    4.09895e+04    3.73584e+03   -9.33833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82313e+04    3.78835e+05    9.49269e+05   -5.81538e+04   -7.30591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14126e+04   -5.85909e+06    1.18439e+06   -4.67470e+06   -4.59633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.11053e+02    4.99550e+00    4.85413e-06

           Step           Time
        4100000     8200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14650e+04    5.99947e+04    4.07945e+04    3.73941e+03   -9.45349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83050e+04    3.78594e+05    9.52184e+05   -5.81583e+04   -7.31435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12352e+04   -5.86565e+06    1.18378e+06   -4.68187e+06   -4.59632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13244e+02   -2.11086e+02    1.69698e+01    4.81342e-06

           Step           Time
        4105000     8210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15568e+04    6.06706e+04    4.11205e+04    3.71502e+03   -9.57965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83767e+04    3.79137e+05    9.46692e+05   -5.81479e+04   -7.30079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11616e+04   -5.85609e+06    1.18404e+06   -4.67205e+06   -4.59623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13311e+02   -2.11011e+02    2.60556e+01    4.86051e-06

           Step           Time
        4110000     8220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13460e+04    6.01896e+04    4.11120e+04    3.62119e+03   -9.42322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82198e+04    3.78761e+05    9.45585e+05   -5.81319e+04   -7.30468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09789e+04   -5.86242e+06    1.18014e+06   -4.68228e+06   -4.59610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12280e+02   -2.10895e+02   -2.62807e+01    4.83262e-06

           Step           Time
        4115000     8230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19786e+04    6.04654e+04    4.11316e+04    3.72953e+03   -9.38990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83071e+04    3.79371e+05    9.43320e+05   -5.81066e+04   -7.30183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13629e+04   -5.85966e+06    1.18289e+06   -4.67677e+06   -4.59600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13006e+02   -2.10711e+02   -5.34817e+01    4.82680e-06

           Step           Time
        4120000     8240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12162e+04    5.98404e+04    4.09107e+04    3.62821e+03   -9.33821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83300e+04    3.79294e+05    9.50028e+05   -5.81705e+04   -7.30874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06097e+04   -5.86239e+06    1.18135e+06   -4.68104e+06   -4.59592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.11174e+02    2.65124e+01    4.80596e-06

           Step           Time
        4125000     8250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16264e+04    6.01202e+04    4.11039e+04    3.59646e+03   -9.46129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84093e+04    3.79227e+05    9.51244e+05   -5.80754e+04   -7.30276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09747e+04   -5.85400e+06    1.17969e+06   -4.67431e+06   -4.59584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12160e+02   -2.10485e+02    6.04820e+01    4.77498e-06

           Step           Time
        4130000     8260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16628e+04    5.99091e+04    4.14749e+04    3.70693e+03   -9.48558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84510e+04    3.79561e+05    9.45325e+05   -5.82000e+04   -7.30350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12060e+04   -5.85989e+06    1.18498e+06   -4.67491e+06   -4.59579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13561e+02   -2.11388e+02   -2.68652e+00    4.82221e-06

           Step           Time
        4135000     8270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18203e+04    6.02191e+04    4.10742e+04    3.67577e+03   -9.56571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82968e+04    3.78928e+05    9.46679e+05   -5.81014e+04   -7.30073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09365e+04   -5.85677e+06    1.18183e+06   -4.67494e+06   -4.59567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12728e+02   -2.10674e+02   -2.67750e+01    4.86756e-06

           Step           Time
        4140000     8280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16094e+04    6.05359e+04    4.10116e+04    3.72985e+03   -9.44108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83072e+04    3.79111e+05    9.44272e+05   -5.80663e+04   -7.29613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16012e+04   -5.85346e+06    1.18513e+06   -4.66833e+06   -4.59556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13600e+02   -2.10419e+02    1.05134e+00    4.89485e-06

           Step           Time
        4145000     8290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15411e+04    5.98318e+04    4.10406e+04    3.66031e+03   -9.68072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81763e+04    3.78736e+05    9.52282e+05   -5.81710e+04   -7.31280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10588e+04   -5.86433e+06    1.18068e+06   -4.68365e+06   -4.59550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12422e+02   -2.11178e+02    5.36776e+01    4.84854e-06

           Step           Time
        4150000     8300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18201e+04    6.01748e+04    4.08601e+04    3.51149e+03   -9.41261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79671e+04    3.79373e+05    9.53722e+05   -5.81283e+04   -7.31489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13456e+04   -5.86365e+06    1.18659e+06   -4.67706e+06   -4.59546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13987e+02   -2.10868e+02    5.02616e+01    4.75865e-06

           Step           Time
        4155000     8310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17989e+04    5.98656e+04    4.10546e+04    3.88339e+03   -9.67930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83798e+04    3.79501e+05    9.45605e+05   -5.82128e+04   -7.30201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13384e+04   -5.85848e+06    1.18069e+06   -4.67778e+06   -4.59532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12426e+02   -2.11481e+02   -2.49806e+01    4.86048e-06

           Step           Time
        4160000     8320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18809e+04    5.99044e+04    4.11712e+04    3.70666e+03   -9.55194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83123e+04    3.79730e+05    9.47386e+05   -5.81278e+04   -7.30505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12155e+04   -5.85943e+06    1.18429e+06   -4.67513e+06   -4.59523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13379e+02   -2.10865e+02    2.77709e+00    4.88250e-06

           Step           Time
        4165000     8330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16314e+04    6.02496e+04    4.06381e+04    3.68776e+03   -9.46097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83372e+04    3.78502e+05    9.46906e+05   -5.81848e+04   -7.30071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08717e+04   -5.85753e+06    1.18235e+06   -4.67518e+06   -4.59518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12864e+02   -2.11278e+02    2.39347e+01    4.81823e-06

           Step           Time
        4170000     8340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14798e+04    5.98209e+04    4.13621e+04    3.65818e+03   -9.57473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80607e+04    3.79487e+05    9.46517e+05   -5.81775e+04   -7.30479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10726e+04   -5.86108e+06    1.18177e+06   -4.67931e+06   -4.59508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12710e+02   -2.11225e+02   -1.03491e+01    4.78284e-06

           Step           Time
        4175000     8350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13531e+04    5.98437e+04    4.14171e+04    3.80823e+03   -9.60736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81266e+04    3.79597e+05    9.47674e+05   -5.81667e+04   -7.30573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07965e+04   -5.86089e+06    1.18158e+06   -4.67931e+06   -4.59499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12660e+02   -2.11147e+02    7.56987e+00    4.82272e-06

           Step           Time
        4180000     8360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20816e+04    5.98577e+04    4.13280e+04    3.62225e+03   -9.41287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81531e+04    3.78881e+05    9.47775e+05   -5.81611e+04   -7.30454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14012e+04   -5.85901e+06    1.18350e+06   -4.67551e+06   -4.59490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13169e+02   -2.11107e+02    4.74454e-01    4.75604e-06

           Step           Time
        4185000     8370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19096e+04    5.99689e+04    4.10031e+04    3.65262e+03   -9.44184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81847e+04    3.79351e+05    9.44067e+05   -5.81337e+04   -7.30028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12172e+04   -5.85850e+06    1.18214e+06   -4.67637e+06   -4.59485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.10907e+02   -2.42536e+01    4.81557e-06

           Step           Time
        4190000     8380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14168e+04    6.00158e+04    4.14439e+04    3.70271e+03   -9.29582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82686e+04    3.79443e+05    9.45513e+05   -5.81606e+04   -7.30549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07922e+04   -5.86235e+06    1.18568e+06   -4.67667e+06   -4.59474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13745e+02   -2.11103e+02   -1.60911e+01    4.85738e-06

           Step           Time
        4195000     8390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13975e+04    5.98513e+04    4.10365e+04    3.79029e+03   -9.70961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84112e+04    3.79576e+05    9.45167e+05   -5.81965e+04   -7.30686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11158e+04   -5.86442e+06    1.18453e+06   -4.67989e+06   -4.59472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13442e+02   -2.11363e+02   -9.00961e+00    4.84905e-06

           Step           Time
        4200000     8400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17068e+04    6.05010e+04    4.10909e+04    3.73292e+03   -9.50914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81201e+04    3.79471e+05    9.53409e+05   -5.82600e+04   -7.31207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10470e+04   -5.86076e+06    1.18465e+06   -4.67612e+06   -4.59454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13472e+02   -2.11824e+02    1.07755e+02    4.82373e-06

           Step           Time
        4205000     8410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18652e+04    6.00089e+04    4.11879e+04    3.62321e+03   -9.32240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84208e+04    3.78948e+05    9.48427e+05   -5.81771e+04   -7.30497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11024e+04   -5.85888e+06    1.18352e+06   -4.67536e+06   -4.59448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13175e+02   -2.11222e+02    1.83661e+01    4.86988e-06

           Step           Time
        4210000     8420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15100e+04    5.98886e+04    4.13667e+04    3.61824e+03   -9.41674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83706e+04    3.79627e+05    9.49166e+05   -5.81244e+04   -7.30606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09840e+04   -5.85907e+06    1.18758e+06   -4.67149e+06   -4.59444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14249e+02   -2.10840e+02    8.87678e+00    4.82188e-06

           Step           Time
        4215000     8430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12213e+04    5.94839e+04    4.07635e+04    3.60183e+03   -9.46698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82719e+04    3.80214e+05    9.50513e+05   -5.81924e+04   -7.31479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09641e+04   -5.86742e+06    1.18150e+06   -4.68592e+06   -4.59430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12640e+02   -2.11333e+02    3.59963e+01    4.80675e-06

           Step           Time
        4220000     8440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11806e+04    5.99570e+04    4.11296e+04    3.63023e+03   -9.45748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82890e+04    3.80292e+05    9.48878e+05   -5.82382e+04   -7.30897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11145e+04   -5.86219e+06    1.18389e+06   -4.67830e+06   -4.59421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13272e+02   -2.11666e+02    3.95475e+01    4.81491e-06

           Step           Time
        4225000     8450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23630e+04    5.97518e+04    4.07469e+04    3.60458e+03   -9.46924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82404e+04    3.79941e+05    9.44074e+05   -5.81757e+04   -7.30019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10111e+04   -5.85810e+06    1.18064e+06   -4.67746e+06   -4.59399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12412e+02   -2.11212e+02   -2.79811e+01    4.83458e-06

           Step           Time
        4230000     8460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15934e+04    6.04549e+04    4.09571e+04    3.56756e+03   -9.50679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84159e+04    3.78771e+05    9.48098e+05   -5.82283e+04   -7.30955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11540e+04   -5.86427e+06    1.18241e+06   -4.68186e+06   -4.59396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12881e+02   -2.11594e+02    3.00624e+01    4.71481e-06

           Step           Time
        4235000     8470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18290e+04    6.01456e+04    4.10442e+04    3.71220e+03   -9.53359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81110e+04    3.79781e+05    9.45559e+05   -5.81412e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10491e+04   -5.85998e+06    1.18364e+06   -4.67634e+06   -4.59390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13205e+02   -2.10962e+02   -3.73400e+01    4.78045e-06

           Step           Time
        4240000     8480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12761e+04    5.97958e+04    4.12980e+04    3.68907e+03   -9.68465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81669e+04    3.79136e+05    9.47338e+05   -5.81695e+04   -7.30948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08527e+04   -5.86578e+06    1.18111e+06   -4.68467e+06   -4.59381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12537e+02   -2.11167e+02   -4.11842e+01    4.70942e-06

Writing checkpoint, step 4243500 at Tue Sep 10 04:20:34 2024


           Step           Time
        4245000     8490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18838e+04    5.96957e+04    4.09947e+04    3.72941e+03   -9.54750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82606e+04    3.79094e+05    9.46040e+05   -5.82034e+04   -7.30152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11187e+04   -5.85846e+06    1.18443e+06   -4.67402e+06   -4.59369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.11413e+02    3.27350e+01    4.82633e-06

           Step           Time
        4250000     8500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14369e+04    6.04188e+04    4.09184e+04    3.60711e+03   -9.54473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84013e+04    3.79115e+05    9.45574e+05   -5.81615e+04   -7.30470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09009e+04   -5.86203e+06    1.18418e+06   -4.67785e+06   -4.59366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.11109e+02    8.17069e+00    4.79493e-06

           Step           Time
        4255000     8510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17506e+04    5.96375e+04    4.10709e+04    3.62870e+03   -9.62691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83287e+04    3.78242e+05    9.45173e+05   -5.80818e+04   -7.30020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11661e+04   -5.85891e+06    1.18068e+06   -4.67823e+06   -4.59363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12423e+02   -2.10532e+02   -6.81123e+01    4.89028e-06

           Step           Time
        4260000     8520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14773e+04    6.03266e+04    4.09075e+04    3.60350e+03   -9.41381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81932e+04    3.78926e+05    9.48750e+05   -5.81669e+04   -7.30807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09255e+04   -5.86255e+06    1.18338e+06   -4.67917e+06   -4.59346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.11149e+02   -3.78347e-01    4.81579e-06

           Step           Time
        4265000     8530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19618e+04    5.95715e+04    4.08597e+04    3.49783e+03   -9.53090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83827e+04    3.79886e+05    9.46637e+05   -5.81434e+04   -7.30588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11770e+04   -5.86158e+06    1.18178e+06   -4.67980e+06   -4.59340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12715e+02   -2.10978e+02    2.56507e+00    4.85996e-06

           Step           Time
        4270000     8540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19060e+04    5.99934e+04    4.11196e+04    3.74611e+03   -9.51302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80571e+04    3.79276e+05    9.49848e+05   -5.81577e+04   -7.30975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09572e+04   -5.86252e+06    1.18376e+06   -4.67876e+06   -4.59332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13238e+02   -2.11082e+02   -6.67226e+00    4.90443e-06

           Step           Time
        4275000     8550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18626e+04    6.03417e+04    4.12766e+04    3.59865e+03   -9.55880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80625e+04    3.79917e+05    9.48213e+05   -5.82081e+04   -7.30736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10483e+04   -5.86080e+06    1.18668e+06   -4.67412e+06   -4.59319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14011e+02   -2.11447e+02    1.46761e+01    4.86297e-06

           Step           Time
        4280000     8560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15511e+04    6.02705e+04    4.12002e+04    3.55205e+03   -9.47963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83187e+04    3.79340e+05    9.45642e+05   -5.82058e+04   -7.30835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05658e+04   -5.86559e+06    1.18467e+06   -4.68092e+06   -4.59312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13478e+02   -2.11431e+02   -2.94896e+01    4.77499e-06

           Step           Time
        4285000     8570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15888e+04    6.03902e+04    4.11516e+04    3.83547e+03   -9.58491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82643e+04    3.80208e+05    9.47634e+05   -5.81785e+04   -7.30437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10707e+04   -5.85799e+06    1.18497e+06   -4.67302e+06   -4.59301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13557e+02   -2.11232e+02    1.57813e+01    4.75349e-06

           Step           Time
        4290000     8580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16692e+04    5.98167e+04    4.10747e+04    3.56307e+03   -9.40936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81445e+04    3.79317e+05    9.49908e+05   -5.81267e+04   -7.30444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11083e+04   -5.85737e+06    1.18333e+06   -4.67404e+06   -4.59301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.10857e+02    2.68153e+01    4.79021e-06

           Step           Time
        4295000     8590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15310e+04    5.94161e+04    4.07799e+04    3.67682e+03   -9.53584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81869e+04    3.80193e+05    9.45285e+05   -5.81297e+04   -7.30298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11834e+04   -5.86039e+06    1.17995e+06   -4.68044e+06   -4.59288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12230e+02   -2.10879e+02   -7.23382e+01    4.83474e-06

           Step           Time
        4300000     8600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16837e+04    5.97011e+04    4.09905e+04    3.66455e+03   -9.50353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81430e+04    3.79490e+05    9.49529e+05   -5.82026e+04   -7.31067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11233e+04   -5.86405e+06    1.17912e+06   -4.68493e+06   -4.59279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12009e+02   -2.11407e+02    3.52905e+00    4.75829e-06

           Step           Time
        4305000     8610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15586e+04    6.02712e+04    4.10504e+04    3.61120e+03   -9.26821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79955e+04    3.79637e+05    9.49436e+05   -5.80594e+04   -7.30642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11179e+04   -5.85907e+06    1.17991e+06   -4.67915e+06   -4.59272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12219e+02   -2.10370e+02    6.88997e+00    4.86946e-06

           Step           Time
        4310000     8620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18812e+04    5.99899e+04    4.09728e+04    3.49288e+03   -9.52932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80457e+04    3.80029e+05    9.44324e+05   -5.82334e+04   -7.29972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12998e+04   -5.85744e+06    1.18045e+06   -4.67699e+06   -4.59268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12363e+02   -2.11631e+02   -3.95765e+01    4.74206e-06

           Step           Time
        4315000     8630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12756e+04    5.96321e+04    4.11164e+04    3.61711e+03   -9.67525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82574e+04    3.80035e+05    9.49551e+05   -5.81174e+04   -7.30959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10751e+04   -5.86282e+06    1.18131e+06   -4.68152e+06   -4.59260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12588e+02   -2.10789e+02    8.60282e+00    4.81323e-06

           Step           Time
        4320000     8640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17470e+04    6.03644e+04    4.09324e+04    3.64058e+03   -9.43854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83952e+04    3.79414e+05    9.42169e+05   -5.81741e+04   -7.29520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06735e+04   -5.85547e+06    1.18346e+06   -4.67202e+06   -4.59256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.11200e+02   -5.40780e+01    4.77345e-06

           Step           Time
        4325000     8650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17416e+04    5.94664e+04    4.11350e+04    3.73333e+03   -9.49297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84196e+04    3.79200e+05    9.48592e+05   -5.81453e+04   -7.30833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12043e+04   -5.86248e+06    1.18129e+06   -4.68119e+06   -4.59236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12583e+02   -2.10992e+02   -6.07027e+00    4.76919e-06

           Step           Time
        4330000     8660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20276e+04    6.01978e+04    4.13713e+04    3.80148e+03   -9.65398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82259e+04    3.79426e+05    9.43632e+05   -5.81291e+04   -7.30120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11651e+04   -5.85914e+06    1.18880e+06   -4.67034e+06   -4.59240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14573e+02   -2.10874e+02   -1.13512e+01    4.85916e-06

           Step           Time
        4335000     8670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17806e+04    6.00779e+04    4.11994e+04    3.86364e+03   -9.61114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81124e+04    3.79419e+05    9.54136e+05   -5.81694e+04   -7.31277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14446e+04   -5.86052e+06    1.18238e+06   -4.67814e+06   -4.59217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12872e+02   -2.11166e+02    8.82584e+01    4.86427e-06

           Step           Time
        4340000     8680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19751e+04    6.00129e+04    4.10670e+04    3.61028e+03   -9.56493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80202e+04    3.78951e+05    9.48802e+05   -5.81694e+04   -7.30694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10635e+04   -5.86117e+06    1.18255e+06   -4.67862e+06   -4.59217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.11167e+02   -2.73416e+01    4.85225e-06

           Step           Time
        4345000     8690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19395e+04    5.97543e+04    4.11085e+04    3.56030e+03   -9.41227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82945e+04    3.79905e+05    9.50331e+05   -5.81992e+04   -7.30845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10446e+04   -5.86013e+06    1.18476e+06   -4.67537e+06   -4.59207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13502e+02   -2.11382e+02    5.21955e+01    4.86117e-06

           Step           Time
        4350000     8700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13220e+04    6.04665e+04    4.10746e+04    3.51909e+03   -9.65991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83641e+04    3.79689e+05    9.44818e+05   -5.80738e+04   -7.30147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09992e+04   -5.85895e+06    1.18124e+06   -4.67770e+06   -4.59188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12571e+02   -2.10474e+02   -3.17937e+01    4.86427e-06

           Step           Time
        4355000     8710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15101e+04    6.01190e+04    4.09796e+04    3.50801e+03   -9.63988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82026e+04    3.80012e+05    9.43296e+05   -5.81530e+04   -7.29708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08151e+04   -5.85643e+06    1.18137e+06   -4.67506e+06   -4.59189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12606e+02   -2.11047e+02   -1.64436e+01    4.85740e-06

           Step           Time
        4360000     8720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18832e+04    6.02092e+04    4.09754e+04    3.61668e+03   -9.56156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82489e+04    3.78683e+05    9.51809e+05   -5.81471e+04   -7.30596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10397e+04   -5.85720e+06    1.18270e+06   -4.67450e+06   -4.59175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12958e+02   -2.11005e+02    3.88096e+01    4.86143e-06

           Step           Time
        4365000     8730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18074e+04    6.06665e+04    4.10618e+04    3.61812e+03   -9.41378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81667e+04    3.78890e+05    9.45464e+05   -5.80993e+04   -7.29929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14116e+04   -5.85571e+06    1.18087e+06   -4.67484e+06   -4.59162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12474e+02   -2.10658e+02   -6.57752e+00    4.78081e-06

           Step           Time
        4370000     8740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15729e+04    5.99022e+04    4.12512e+04    3.54804e+03   -9.63257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83710e+04    3.79466e+05    9.42266e+05   -5.81598e+04   -7.29862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10952e+04   -5.85894e+06    1.18264e+06   -4.67630e+06   -4.59165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.11097e+02   -6.72050e+01    4.85964e-06

           Step           Time
        4375000     8750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16080e+04    6.04758e+04    4.12401e+04    3.64381e+03   -9.63896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82377e+04    3.78686e+05    9.50284e+05   -5.82046e+04   -7.31064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10398e+04   -5.86327e+06    1.18211e+06   -4.68116e+06   -4.59139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12802e+02   -2.11421e+02    7.09153e+01    4.85159e-06

           Step           Time
        4380000     8760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17618e+04    6.03456e+04    4.09226e+04    3.57085e+03   -9.52056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81092e+04    3.79589e+05    9.52457e+05   -5.81619e+04   -7.31244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14374e+04   -5.86193e+06    1.18202e+06   -4.67990e+06   -4.59134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.11112e+02    5.88948e+01    4.88387e-06

           Step           Time
        4385000     8770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19527e+04    5.99968e+04    4.10408e+04    3.78850e+03   -9.65850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83484e+04    3.78367e+05    9.50324e+05   -5.81689e+04   -7.30952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12499e+04   -5.86228e+06    1.18119e+06   -4.68109e+06   -4.59126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12557e+02   -2.11163e+02    3.40969e+01    4.91454e-06

           Step           Time
        4390000     8780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16290e+04    6.04429e+04    4.10151e+04    3.66324e+03   -9.79364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83574e+04    3.78284e+05    9.45431e+05   -5.81485e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09691e+04   -5.86111e+06    1.18436e+06   -4.67675e+06   -4.59126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13396e+02   -2.11015e+02   -2.07533e+01    4.98786e-06

           Step           Time
        4395000     8790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14150e+04    6.06792e+04    4.13008e+04    3.58126e+03   -9.54305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82117e+04    3.79071e+05    9.40105e+05   -5.81704e+04   -7.29082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07882e+04   -5.85338e+06    1.18367e+06   -4.66971e+06   -4.59114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13214e+02   -2.11173e+02   -6.34180e+01    4.83890e-06

           Step           Time
        4400000     8800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15089e+04    5.97719e+04    4.11772e+04    3.74663e+03   -9.47263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83318e+04    3.79197e+05    9.43728e+05   -5.81494e+04   -7.29879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11041e+04   -5.85785e+06    1.18319e+06   -4.67466e+06   -4.59111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.11021e+02   -1.11490e+01    4.93424e-06

           Step           Time
        4405000     8810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21395e+04    6.05431e+04    4.10858e+04    3.72960e+03   -9.50587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80272e+04    3.78737e+05    9.43988e+05   -5.81545e+04   -7.29658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13344e+04   -5.85466e+06    1.18453e+06   -4.67012e+06   -4.59087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13442e+02   -2.11058e+02   -4.24405e+01    4.90998e-06

           Step           Time
        4410000     8820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17961e+04    6.03599e+04    4.08594e+04    3.64476e+03   -9.40482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81813e+04    3.78841e+05    9.41666e+05   -5.81051e+04   -7.29843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12768e+04   -5.85932e+06    1.18585e+06   -4.67347e+06   -4.59098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13790e+02   -2.10701e+02   -7.90245e+01    5.02565e-06

Writing checkpoint, step 4412500 at Tue Sep 10 04:35:34 2024


           Step           Time
        4415000     8830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19755e+04    6.05376e+04    4.12301e+04    3.75971e+03   -9.58651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80974e+04    3.79019e+05    9.50826e+05   -5.82536e+04   -7.30851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13794e+04   -5.85953e+06    1.18285e+06   -4.67667e+06   -4.59072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.11777e+02    5.78491e+01    4.83329e-06

           Step           Time
        4420000     8840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14173e+04    6.05914e+04    4.09953e+04    3.47859e+03   -9.44451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80289e+04    3.79520e+05    9.48520e+05   -5.81489e+04   -7.30645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10981e+04   -5.86040e+06    1.18103e+06   -4.67936e+06   -4.59062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12516e+02   -2.11018e+02    1.72013e-01    4.84646e-06

           Step           Time
        4425000     8850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13846e+04    5.94569e+04    4.12719e+04    3.73448e+03   -9.43835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83327e+04    3.79000e+05    9.50460e+05   -5.80838e+04   -7.31380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11524e+04   -5.86653e+06    1.18283e+06   -4.68370e+06   -4.59063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12992e+02   -2.10546e+02    4.40596e+01    4.83263e-06

           Step           Time
        4430000     8860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18457e+04    6.03031e+04    4.09768e+04    3.54591e+03   -9.59179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80648e+04    3.79155e+05    9.47146e+05   -5.81490e+04   -7.30250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10688e+04   -5.85813e+06    1.18244e+06   -4.67569e+06   -4.59050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.11019e+02    1.29062e+00    4.83190e-06

           Step           Time
        4435000     8870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15946e+04    6.04560e+04    4.09536e+04    3.65884e+03   -9.42990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84435e+04    3.79021e+05    9.45333e+05   -5.81381e+04   -7.30122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14469e+04   -5.85788e+06    1.18287e+06   -4.67502e+06   -4.59036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13001e+02   -2.10939e+02    7.76599e+00    4.92508e-06

           Step           Time
        4440000     8880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14358e+04    5.97294e+04    4.10111e+04    3.66479e+03   -9.53238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82139e+04    3.79037e+05    9.49114e+05   -5.81402e+04   -7.30635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09590e+04   -5.86086e+06    1.18348e+06   -4.67737e+06   -4.59034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.10955e+02   -1.98838e+01    4.89532e-06

           Step           Time
        4445000     8890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19211e+04    6.01830e+04    4.11314e+04    3.62331e+03   -9.48494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80221e+04    3.78808e+05    9.49943e+05   -5.81323e+04   -7.30713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09143e+04   -5.86020e+06    1.18430e+06   -4.67590e+06   -4.59029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13382e+02   -2.10897e+02   -6.38936e+00    4.89486e-06

           Step           Time
        4450000     8900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14655e+04    6.04265e+04    4.13139e+04    3.60977e+03   -9.52319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83451e+04    3.78524e+05    9.47804e+05   -5.80662e+04   -7.30276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13570e+04   -5.85750e+06    1.18458e+06   -4.67292e+06   -4.59008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13455e+02   -2.10419e+02    4.38144e+00    4.86173e-06

           Step           Time
        4455000     8910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15544e+04    6.06461e+04    4.13557e+04    3.70140e+03   -9.67330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82787e+04    3.78534e+05    9.47925e+05   -5.81576e+04   -7.30641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12798e+04   -5.86097e+06    1.18121e+06   -4.67976e+06   -4.58999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12564e+02   -2.11081e+02   -5.01599e+00    4.91764e-06

           Step           Time
        4460000     8920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18743e+04    6.00633e+04    4.11372e+04    3.62168e+03   -9.52310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82475e+04    3.78484e+05    9.53260e+05   -5.81254e+04   -7.31041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13690e+04   -5.86000e+06    1.18256e+06   -4.67744e+06   -4.58991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.10847e+02    5.50902e+01    4.86474e-06

           Step           Time
        4465000     8930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17256e+04    6.05004e+04    4.10071e+04    3.75014e+03   -9.64398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80403e+04    3.78595e+05    9.47680e+05   -5.81228e+04   -7.30445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12628e+04   -5.85966e+06    1.18198e+06   -4.67768e+06   -4.58984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.10829e+02   -1.14160e+01    4.86874e-06

           Step           Time
        4470000     8940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20638e+04    6.17118e+04    4.09414e+04    3.85492e+03   -9.53284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80587e+04    3.77824e+05    9.44941e+05   -5.82159e+04   -7.29821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08255e+04   -5.85573e+06    1.18342e+06   -4.67232e+06   -4.58972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13147e+02   -2.11504e+02    2.25143e+01    4.84109e-06

           Step           Time
        4475000     8950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15914e+04    5.94803e+04    4.11999e+04    3.71403e+03   -9.60664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82758e+04    3.79440e+05    9.45166e+05   -5.81921e+04   -7.30214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13618e+04   -5.85971e+06    1.17984e+06   -4.67987e+06   -4.58968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12200e+02   -2.11331e+02   -2.11019e+01    4.82901e-06

           Step           Time
        4480000     8960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15085e+04    5.99929e+04    4.10188e+04    3.55099e+03   -9.50325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83425e+04    3.79641e+05    9.49585e+05   -5.82423e+04   -7.31286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06946e+04   -5.86627e+06    1.18089e+06   -4.68538e+06   -4.58959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12478e+02   -2.11696e+02    2.36235e+01    4.73751e-06

           Step           Time
        4485000     8970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19889e+04    5.97459e+04    4.09839e+04    3.73794e+03   -9.55758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83841e+04    3.79079e+05    9.46105e+05   -5.81582e+04   -7.30689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10972e+04   -5.86348e+06    1.18398e+06   -4.67950e+06   -4.58954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13296e+02   -2.11085e+02   -3.88431e+01    4.82882e-06

           Step           Time
        4490000     8980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17729e+04    6.00160e+04    4.13137e+04    3.61140e+03   -9.48086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82392e+04    3.78427e+05    9.51016e+05   -5.81578e+04   -7.30648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11628e+04   -5.85856e+06    1.18250e+06   -4.67606e+06   -4.58943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12904e+02   -2.11082e+02    4.25794e+01    4.85991e-06

           Step           Time
        4495000     8990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14461e+04    5.97635e+04    4.09582e+04    3.65591e+03   -9.63420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81047e+04    3.79508e+05    9.47423e+05   -5.81199e+04   -7.30928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07333e+04   -5.86544e+06    1.18455e+06   -4.68089e+06   -4.58939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13446e+02   -2.10808e+02   -1.24529e+01    4.97216e-06

           Step           Time
        4500000     9000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17232e+04    5.98808e+04    4.11467e+04    3.57566e+03   -9.65854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82846e+04    3.78639e+05    9.49166e+05   -5.81604e+04   -7.30786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09062e+04   -5.86236e+06    1.18183e+06   -4.68053e+06   -4.58920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12726e+02   -2.11101e+02   -8.04162e+00    4.84143e-06

           Step           Time
        4505000     9010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15598e+04    6.04944e+04    4.10585e+04    3.78866e+03   -9.41946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82219e+04    3.79291e+05    9.43234e+05   -5.81280e+04   -7.29864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13531e+04   -5.85719e+06    1.18229e+06   -4.67490e+06   -4.58910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.10866e+02   -2.60320e+01    4.88685e-06

           Step           Time
        4510000     9020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19044e+04    6.04924e+04    4.07552e+04    3.69363e+03   -9.51341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82153e+04    3.78742e+05    9.49562e+05   -5.81440e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08273e+04   -5.85882e+06    1.18350e+06   -4.67532e+06   -4.58900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13170e+02   -2.10982e+02    1.83746e+00    4.85266e-06

           Step           Time
        4515000     9030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19249e+04    6.00898e+04    4.11151e+04    3.60728e+03   -9.66610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83906e+04    3.78007e+05    9.51063e+05   -5.81904e+04   -7.30786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08444e+04   -5.86068e+06    1.18020e+06   -4.68048e+06   -4.58893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12295e+02   -2.11319e+02    4.19145e+01    4.86899e-06

           Step           Time
        4520000     9040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17336e+04    5.99322e+04    4.15585e+04    3.82669e+03   -9.72007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79734e+04    3.79046e+05    9.50516e+05   -5.81351e+04   -7.30935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08264e+04   -5.86179e+06    1.18338e+06   -4.67842e+06   -4.58892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13136e+02   -2.10918e+02    2.80054e+00    4.85891e-06

           Step           Time
        4525000     9050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16620e+04    6.03453e+04    4.10454e+04    3.69005e+03   -9.66035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81316e+04    3.79145e+05    9.48993e+05   -5.80949e+04   -7.30622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10062e+04   -5.85996e+06    1.18102e+06   -4.67894e+06   -4.58869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12513e+02   -2.10627e+02   -8.22894e+00    4.80347e-06

           Step           Time
        4530000     9060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14850e+04    6.04769e+04    4.10181e+04    3.57701e+03   -9.72089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82086e+04    3.78733e+05    9.49223e+05   -5.81646e+04   -7.30973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11242e+04   -5.86378e+06    1.18174e+06   -4.68204e+06   -4.58870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.11132e+02   -1.55923e+01    4.81518e-06

           Step           Time
        4535000     9070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14045e+04    5.95323e+04    4.11238e+04    3.73708e+03   -9.46095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79978e+04    3.78939e+05    9.46688e+05   -5.81635e+04   -7.30737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10893e+04   -5.86448e+06    1.18101e+06   -4.68348e+06   -4.58866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12509e+02   -2.11124e+02   -4.87853e+01    4.84730e-06

           Step           Time
        4540000     9080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17114e+04    6.07541e+04    4.15898e+04    3.59591e+03   -9.54393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82209e+04    3.78640e+05    9.48123e+05   -5.81646e+04   -7.30074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09881e+04   -5.85482e+06    1.18467e+06   -4.67015e+06   -4.58854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13480e+02   -2.11132e+02    7.56630e+01    4.84748e-06

           Step           Time
        4545000     9090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13530e+04    6.03800e+04    4.11488e+04    3.63148e+03   -9.61435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83849e+04    3.79128e+05    9.48089e+05   -5.82073e+04   -7.30834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08207e+04   -5.86323e+06    1.18289e+06   -4.68034e+06   -4.58843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13007e+02   -2.11442e+02    5.68358e+01    4.86182e-06

           Step           Time
        4550000     9100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17289e+04    6.02697e+04    4.09098e+04    3.71496e+03   -9.67139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80210e+04    3.79835e+05    9.49266e+05   -5.81101e+04   -7.30152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12429e+04   -5.85431e+06    1.18147e+06   -4.67284e+06   -4.58834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.10737e+02   -8.40073e+00    4.86297e-06

           Step           Time
        4555000     9110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12983e+04    5.98746e+04    4.11612e+04    3.64104e+03   -9.50573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83388e+04    3.79626e+05    9.44501e+05   -5.81967e+04   -7.30695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05990e+04   -5.86561e+06    1.17932e+06   -4.68630e+06   -4.58824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12062e+02   -2.11364e+02   -3.43952e+01    4.77272e-06

           Step           Time
        4560000     9120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15595e+04    6.03334e+04    4.12327e+04    3.73750e+03   -9.72009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83014e+04    3.79941e+05    9.48317e+05   -5.81023e+04   -7.30260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12434e+04   -5.85575e+06    1.18419e+06   -4.67156e+06   -4.58812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13352e+02   -2.10680e+02    3.70090e+01    4.88708e-06

           Step           Time
        4565000     9130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18877e+04    6.00247e+04    4.13272e+04    3.69566e+03   -9.60977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83564e+04    3.78759e+05    9.45941e+05   -5.81144e+04   -7.30634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11169e+04   -5.86296e+06    1.18454e+06   -4.67841e+06   -4.58812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13444e+02   -2.10768e+02   -4.39670e+01    4.88330e-06

           Step           Time
        4570000     9140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15536e+04    5.97193e+04    4.10789e+04    3.73987e+03   -9.57181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80226e+04    3.78992e+05    9.49922e+05   -5.82024e+04   -7.31028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10534e+04   -5.86397e+06    1.17807e+06   -4.68590e+06   -4.58801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11732e+02   -2.11406e+02    1.45284e+01    4.81266e-06

           Step           Time
        4575000     9150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14986e+04    6.00982e+04    4.10924e+04    3.66230e+03   -9.35250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82447e+04    3.79203e+05    9.47549e+05   -5.81252e+04   -7.30292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13647e+04   -5.85768e+06    1.17945e+06   -4.67824e+06   -4.58789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12096e+02   -2.10846e+02   -7.08377e-01    4.84381e-06

           Step           Time
        4580000     9160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15568e+04    6.00460e+04    4.11686e+04    3.66850e+03   -9.61847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82274e+04    3.79169e+05    9.45682e+05   -5.81489e+04   -7.30292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08223e+04   -5.86035e+06    1.18434e+06   -4.67601e+06   -4.58793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13390e+02   -2.11018e+02    6.66907e-01    4.82036e-06

Writing checkpoint, step 4581600 at Tue Sep 10 04:50:34 2024


           Step           Time
        4585000     9170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19613e+04    6.06024e+04    4.10571e+04    3.50771e+03   -9.63564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80697e+04    3.78248e+05    9.45357e+05   -5.81076e+04   -7.30017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13620e+04   -5.85775e+06    1.18506e+06   -4.67269e+06   -4.58772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13581e+02   -2.10718e+02   -2.55140e+01    4.81649e-06

           Step           Time
        4590000     9180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19917e+04    5.98656e+04    4.12546e+04    3.81237e+03   -9.59170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82847e+04    3.78603e+05    9.49559e+05   -5.81293e+04   -7.30909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11627e+04   -5.86228e+06    1.18428e+06   -4.67799e+06   -4.58770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13376e+02   -2.10876e+02   -6.38292e+00    4.86651e-06

           Step           Time
        4595000     9190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17626e+04    6.00369e+04    4.12340e+04    3.57095e+03   -9.72357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81983e+04    3.78401e+05    9.45790e+05   -5.81010e+04   -7.30376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10152e+04   -5.86157e+06    1.18497e+06   -4.67660e+06   -4.58758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13558e+02   -2.10671e+02   -3.85325e+01    4.80906e-06

           Step           Time
        4600000     9200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16849e+04    6.07167e+04    4.09711e+04    3.67859e+03   -9.45175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81881e+04    3.79078e+05    9.44265e+05   -5.81186e+04   -7.30219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14082e+04   -5.85977e+06    1.17966e+06   -4.68011e+06   -4.58744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12153e+02   -2.10798e+02   -5.19919e+01    4.94554e-06

           Step           Time
        4605000     9210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17993e+04    6.01480e+04    4.10687e+04    3.78870e+03   -9.63215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79348e+04    3.78827e+05    9.49593e+05   -5.81675e+04   -7.30976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07116e+04   -5.86368e+06    1.18535e+06   -4.67834e+06   -4.58742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13658e+02   -2.11153e+02    3.25274e+00    4.88476e-06

           Step           Time
        4610000     9220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15856e+04    5.99217e+04    4.11235e+04    3.71472e+03   -9.38829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82400e+04    3.78921e+05    9.48429e+05   -5.81701e+04   -7.30711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11526e+04   -5.86158e+06    1.18385e+06   -4.67773e+06   -4.58731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.11171e+02    5.00393e+01    4.87717e-06

           Step           Time
        4615000     9230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13632e+04    5.96963e+04    4.13320e+04    3.68723e+03   -9.68688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83743e+04    3.79924e+05    9.49587e+05   -5.82551e+04   -7.31439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08773e+04   -5.86749e+06    1.18090e+06   -4.68659e+06   -4.58729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12482e+02   -2.11788e+02    4.83344e+01    4.79901e-06

           Step           Time
        4620000     9240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14698e+04    5.97003e+04    4.12558e+04    3.69135e+03   -9.71480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81684e+04    3.78680e+05    9.48816e+05   -5.80899e+04   -7.30780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10454e+04   -5.86278e+06    1.18024e+06   -4.68254e+06   -4.58713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12307e+02   -2.10590e+02   -3.35067e+01    4.84766e-06

           Step           Time
        4625000     9250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13829e+04    5.94636e+04    4.10481e+04    3.75876e+03   -9.66440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81315e+04    3.78957e+05    9.48443e+05   -5.81494e+04   -7.30863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09624e+04   -5.86430e+06    1.18041e+06   -4.68389e+06   -4.58712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12351e+02   -2.11021e+02   -3.58072e+01    4.89410e-06

           Step           Time
        4630000     9260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17212e+04    5.99228e+04    4.12431e+04    3.77395e+03   -9.41814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82458e+04    3.79294e+05    9.50410e+05   -5.81639e+04   -7.31042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08166e+04   -5.86257e+06    1.17964e+06   -4.68293e+06   -4.58695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12148e+02   -2.11127e+02    7.95569e+00    4.78878e-06

           Step           Time
        4635000     9270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16753e+04    6.01169e+04    4.10360e+04    3.72933e+03   -9.48690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81826e+04    3.79488e+05    9.49566e+05   -5.82148e+04   -7.30669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09221e+04   -5.85967e+06    1.18537e+06   -4.67430e+06   -4.58690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13664e+02   -2.11496e+02    6.45369e+01    4.94528e-06

           Step           Time
        4640000     9280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16474e+04    6.04529e+04    4.10398e+04    3.59419e+03   -9.47427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79811e+04    3.78937e+05    9.50683e+05   -5.81260e+04   -7.30533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09218e+04   -5.85768e+06    1.18437e+06   -4.67331e+06   -4.58680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13398e+02   -2.10852e+02    4.11410e+01    4.84026e-06

           Step           Time
        4645000     9290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16566e+04    5.98251e+04    4.13267e+04    3.60133e+03   -9.49234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82239e+04    3.80273e+05    9.50907e+05   -5.81758e+04   -7.30972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13813e+04   -5.86019e+06    1.18552e+06   -4.67468e+06   -4.58680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13702e+02   -2.11213e+02    5.36151e+01    4.87971e-06

           Step           Time
        4650000     9300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17228e+04    5.95718e+04    4.10753e+04    3.74301e+03   -9.58211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83222e+04    3.79576e+05    9.51780e+05   -5.82392e+04   -7.31395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09847e+04   -5.86499e+06    1.18235e+06   -4.68264e+06   -4.58666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.11673e+02    5.13676e+01    4.79702e-06

           Step           Time
        4655000     9310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16641e+04    5.96308e+04    4.12085e+04    3.67543e+03   -9.60390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81802e+04    3.79685e+05    9.45738e+05   -5.81119e+04   -7.30330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11609e+04   -5.86008e+06    1.18409e+06   -4.67599e+06   -4.58661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13325e+02   -2.10750e+02   -2.36794e+01    4.83294e-06

           Step           Time
        4660000     9320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15716e+04    5.96753e+04    4.11569e+04    3.81788e+03   -9.54070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81508e+04    3.78765e+05    9.49346e+05   -5.82318e+04   -7.30965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08133e+04   -5.86412e+06    1.18534e+06   -4.67878e+06   -4.58652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13656e+02   -2.11619e+02    1.71097e+01    4.92479e-06

           Step           Time
        4665000     9330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14039e+04    6.03786e+04    4.12140e+04    3.73154e+03   -9.54033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82880e+04    3.78773e+05    9.46967e+05   -5.82136e+04   -7.30563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07400e+04   -5.86188e+06    1.18203e+06   -4.67986e+06   -4.58636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12779e+02   -2.11487e+02   -1.36048e+01    4.85480e-06

           Step           Time
        4670000     9340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21687e+04    6.07088e+04    4.12826e+04    3.63908e+03   -9.55404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82142e+04    3.78023e+05    9.50618e+05   -5.80930e+04   -7.30711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12572e+04   -5.85884e+06    1.18390e+06   -4.67494e+06   -4.58627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13275e+02   -2.10613e+02    3.58880e+01    4.84752e-06

           Step           Time
        4675000     9350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16398e+04    6.02184e+04    4.09069e+04    3.58897e+03   -9.40692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83292e+04    3.79108e+05    9.50494e+05   -5.81252e+04   -7.30533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11745e+04   -5.85740e+06    1.18170e+06   -4.67570e+06   -4.58619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.10846e+02    5.21119e+01    4.85239e-06

           Step           Time
        4680000     9360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13934e+04    6.00306e+04    4.12704e+04    3.70667e+03   -9.54030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82266e+04    3.79574e+05    9.46980e+05   -5.81513e+04   -7.30714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09996e+04   -5.86265e+06    1.18486e+06   -4.67779e+06   -4.58616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13528e+02   -2.11035e+02   -9.95833e+00    4.83046e-06

           Step           Time
        4685000     9370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14442e+04    6.01781e+04    4.12509e+04    3.70474e+03   -9.54349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80726e+04    3.78823e+05    9.48722e+05   -5.81629e+04   -7.30736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06462e+04   -5.86223e+06    1.18383e+06   -4.67839e+06   -4.58609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13258e+02   -2.11119e+02   -1.53172e-01    4.80443e-06

           Step           Time
        4690000     9380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16604e+04    5.96658e+04    4.14711e+04    3.76363e+03   -9.60801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81856e+04    3.79781e+05    9.49198e+05   -5.81907e+04   -7.30952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10236e+04   -5.86257e+06    1.18271e+06   -4.67985e+06   -4.58603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12961e+02   -2.11321e+02    1.83049e+01    4.83247e-06

           Step           Time
        4695000     9390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17756e+04    6.06491e+04    4.11934e+04    3.59250e+03   -9.40214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81659e+04    3.79028e+05    9.46800e+05   -5.81690e+04   -7.30152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11258e+04   -5.85676e+06    1.18144e+06   -4.67532e+06   -4.58587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.11163e+02   -1.35242e+01    4.90220e-06

           Step           Time
        4700000     9400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16029e+04    6.06837e+04    4.11251e+04    3.63952e+03   -9.51370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82688e+04    3.78228e+05    9.48752e+05   -5.82147e+04   -7.30663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06921e+04   -5.86136e+06    1.17917e+06   -4.68219e+06   -4.58579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12024e+02   -2.11495e+02    3.33457e+01    4.94001e-06

           Step           Time
        4705000     9410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13182e+04    6.04831e+04    4.09938e+04    3.63647e+03   -9.53525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80519e+04    3.80108e+05    9.46204e+05   -5.81396e+04   -7.30270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12556e+04   -5.85833e+06    1.18260e+06   -4.67573e+06   -4.58574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12930e+02   -2.10951e+02   -1.90104e-01    4.86604e-06

           Step           Time
        4710000     9420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22364e+04    6.02088e+04    4.08558e+04    3.66463e+03   -9.36652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79837e+04    3.78509e+05    9.47640e+05   -5.80879e+04   -7.30587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11894e+04   -5.86104e+06    1.18125e+06   -4.67979e+06   -4.58558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12574e+02   -2.10576e+02   -7.35869e+01    4.82028e-06

           Step           Time
        4715000     9430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16004e+04    6.00005e+04    4.13466e+04    3.68370e+03   -9.62290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83361e+04    3.79699e+05    9.48638e+05   -5.81637e+04   -7.30911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09459e+04   -5.86265e+06    1.18167e+06   -4.68098e+06   -4.58549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12684e+02   -2.11125e+02    3.64346e+00    4.77975e-06

           Step           Time
        4720000     9440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12790e+04    5.97513e+04    4.09465e+04    3.84268e+03   -9.52700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83339e+04    3.78012e+05    9.58171e+05   -5.82052e+04   -7.31887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08583e+04   -5.86541e+06    1.18277e+06   -4.68263e+06   -4.58548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.11426e+02    9.12501e+01    4.79934e-06

           Step           Time
        4725000     9450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17413e+04    6.04981e+04    4.14696e+04    3.66098e+03   -9.78700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82318e+04    3.77934e+05    9.46411e+05   -5.81372e+04   -7.30570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12265e+04   -5.86245e+06    1.18000e+06   -4.68246e+06   -4.58529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12241e+02   -2.10933e+02   -3.17567e+01    4.73062e-06

           Step           Time
        4730000     9460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15809e+04    5.97621e+04    4.16392e+04    3.69712e+03   -9.34625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82472e+04    3.77762e+05    9.46763e+05   -5.81708e+04   -7.30710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11193e+04   -5.86404e+06    1.18392e+06   -4.68012e+06   -4.58531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13281e+02   -2.11177e+02   -3.47778e+01    4.73565e-06

           Step           Time
        4735000     9470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14531e+04    6.06618e+04    4.13505e+04    3.63543e+03   -9.36825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83403e+04    3.78319e+05    9.48028e+05   -5.82476e+04   -7.30449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11119e+04   -5.85921e+06    1.18589e+06   -4.67331e+06   -4.58514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13803e+02   -2.11734e+02    4.16044e+01    4.83236e-06

           Step           Time
        4740000     9480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19621e+04    6.04154e+04    4.15856e+04    3.63450e+03   -9.58399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81336e+04    3.77931e+05    9.44540e+05   -5.80744e+04   -7.29785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11766e+04   -5.85613e+06    1.18476e+06   -4.67136e+06   -4.58509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13504e+02   -2.10478e+02   -4.47161e+01    4.74915e-06

           Step           Time
        4745000     9490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16767e+04    6.05563e+04    4.12024e+04    3.66731e+03   -9.43809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82462e+04    3.77502e+05    9.46068e+05   -5.81310e+04   -7.30246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10792e+04   -5.86003e+06    1.18538e+06   -4.67465e+06   -4.58497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13665e+02   -2.10888e+02    1.04338e+00    4.88717e-06

           Step           Time
        4750000     9500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16968e+04    5.92513e+04    4.11082e+04    3.66417e+03   -9.59858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83086e+04    3.78369e+05    9.52335e+05   -5.81236e+04   -7.31248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09637e+04   -5.86450e+06    1.18189e+06   -4.68261e+06   -4.58493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12742e+02   -2.10835e+02    3.98488e+01    4.73917e-06

Writing checkpoint, step 4750400 at Tue Sep 10 05:05:33 2024


           Step           Time
        4755000     9510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19816e+04    6.05979e+04    4.14454e+04    3.77838e+03   -9.52271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80378e+04    3.77672e+05    9.53715e+05   -5.81846e+04   -7.31056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11591e+04   -5.85989e+06    1.18654e+06   -4.67334e+06   -4.58475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13974e+02   -2.11277e+02    6.98214e+01    4.89756e-06

           Step           Time
        4760000     9520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17877e+04    5.94365e+04    4.13194e+04    3.57151e+03   -9.60228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82819e+04    3.79158e+05    9.46431e+05   -5.81301e+04   -7.30668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07687e+04   -5.86366e+06    1.18322e+06   -4.68044e+06   -4.58474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13094e+02   -2.10881e+02   -3.89879e+01    4.97093e-06

           Step           Time
        4765000     9530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15320e+04    6.00509e+04    4.10283e+04    3.81307e+03   -9.60427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82191e+04    3.78912e+05    9.48342e+05   -5.81897e+04   -7.31057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09775e+04   -5.86549e+06    1.18392e+06   -4.68157e+06   -4.58464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13280e+02   -2.11314e+02    1.70113e+01    4.76738e-06

           Step           Time
        4770000     9540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14148e+04    5.89665e+04    4.10842e+04    3.64777e+03   -9.52237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83197e+04    3.78276e+05    9.44797e+05   -5.81579e+04   -7.30561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08789e+04   -5.86591e+06    1.18383e+06   -4.68207e+06   -4.58461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13257e+02   -2.11083e+02   -4.29244e+01    4.92639e-06

           Step           Time
        4775000     9550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15874e+04    6.06470e+04    4.12162e+04    3.57683e+03   -9.51840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82971e+04    3.78235e+05    9.46131e+05   -5.81467e+04   -7.30220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11176e+04   -5.85906e+06    1.18499e+06   -4.67406e+06   -4.58444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13564e+02   -2.11002e+02   -1.77240e+01    4.78416e-06

           Step           Time
        4780000     9560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19565e+04    5.98749e+04    4.11738e+04    3.68873e+03   -9.64251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81557e+04    3.78551e+05    9.48618e+05   -5.81595e+04   -7.31048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09485e+04   -5.86531e+06    1.18366e+06   -4.68165e+06   -4.58432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13211e+02   -2.11095e+02   -2.51635e+01    4.80503e-06

           Step           Time
        4785000     9570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12934e+04    6.01284e+04    4.09599e+04    3.68298e+03   -9.56579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80255e+04    3.78181e+05    9.50404e+05   -5.81820e+04   -7.30934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09075e+04   -5.86350e+06    1.18320e+06   -4.68030e+06   -4.58434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13089e+02   -2.11258e+02    6.05476e+00    4.81020e-06

           Step           Time
        4790000     9580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11258e+04    5.95588e+04    4.08854e+04    3.70962e+03   -9.56344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82247e+04    3.78854e+05    9.47685e+05   -5.81866e+04   -7.31185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09996e+04   -5.86856e+06    1.17995e+06   -4.68860e+06   -4.58418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12230e+02   -2.11291e+02    3.29878e+01    4.79427e-06

           Step           Time
        4795000     9590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18181e+04    5.98323e+04    4.13307e+04    3.77282e+03   -9.49088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82341e+04    3.78733e+05    9.42208e+05   -5.81745e+04   -7.29830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11143e+04   -5.85892e+06    1.18399e+06   -4.67494e+06   -4.58417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13298e+02   -2.11203e+02   -6.88668e+01    4.80475e-06

           Step           Time
        4800000     9600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14135e+04    5.99162e+04    4.11465e+04    3.61533e+03   -9.44138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82602e+04    3.77565e+05    9.50345e+05   -5.81851e+04   -7.30981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08282e+04   -5.86434e+06    1.17929e+06   -4.68505e+06   -4.58402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12055e+02   -2.11281e+02    1.68815e+01    4.71270e-06

           Step           Time
        4805000     9610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14338e+04    6.04116e+04    4.11034e+04    3.60009e+03   -9.40247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81927e+04    3.78059e+05    9.49310e+05   -5.81315e+04   -7.30933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09593e+04   -5.86380e+06    1.18078e+06   -4.68302e+06   -4.58390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12449e+02   -2.10892e+02    9.20496e-01    4.86758e-06

           Step           Time
        4810000     9620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17482e+04    5.98831e+04    4.13221e+04    3.60617e+03   -9.44342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82659e+04    3.78268e+05    9.49261e+05   -5.81501e+04   -7.31101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07847e+04   -5.86547e+06    1.18296e+06   -4.68251e+06   -4.58388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.11026e+02   -2.02822e+01    4.85966e-06

           Step           Time
        4815000     9630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11998e+04    6.01837e+04    4.10562e+04    3.64315e+03   -9.42333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82568e+04    3.78503e+05    9.49547e+05   -5.81549e+04   -7.30893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13407e+04   -5.86278e+06    1.18369e+06   -4.67909e+06   -4.58383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13220e+02   -2.11061e+02    3.07228e+01    4.86980e-06

           Step           Time
        4820000     9640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22310e+04    6.05126e+04    4.07349e+04    3.54453e+03   -9.45210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82578e+04    3.78227e+05    9.48703e+05   -5.81513e+04   -7.30413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09765e+04   -5.85854e+06    1.17906e+06   -4.67948e+06   -4.58360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11994e+02   -2.11035e+02   -6.24170e+00    4.78798e-06

           Step           Time
        4825000     9650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13332e+04    6.04387e+04    4.13570e+04    3.58147e+03   -9.68809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81151e+04    3.78214e+05    9.51061e+05   -5.82024e+04   -7.31061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11401e+04   -5.86326e+06    1.18235e+06   -4.68091e+06   -4.58361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12864e+02   -2.11406e+02    6.36459e+01    4.89283e-06

           Step           Time
        4830000     9660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18097e+04    6.00410e+04    4.14722e+04    3.74960e+03   -9.58790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81566e+04    3.78050e+05    9.50028e+05   -5.80957e+04   -7.30800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11994e+04   -5.86118e+06    1.18262e+06   -4.67856e+06   -4.58356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12937e+02   -2.10632e+02   -2.04411e+01    4.87105e-06

           Step           Time
        4835000     9670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19394e+04    6.02102e+04    4.12529e+04    3.93653e+03   -9.63828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82708e+04    3.79063e+05    9.46137e+05   -5.81608e+04   -7.30465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09699e+04   -5.86067e+06    1.18341e+06   -4.67726e+06   -4.58337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13145e+02   -2.11104e+02   -2.79074e+01    4.76081e-06

           Step           Time
        4840000     9680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22281e+04    6.01346e+04    4.12819e+04    3.57478e+03   -9.55251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81360e+04    3.77922e+05    9.50760e+05   -5.81489e+04   -7.31215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15365e+04   -5.86428e+06    1.18497e+06   -4.67931e+06   -4.58331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13559e+02   -2.11018e+02    7.92600e+00    4.91739e-06

           Step           Time
        4845000     9690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15627e+04    5.95003e+04    4.10550e+04    3.77533e+03   -9.31610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80126e+04    3.78424e+05    9.51291e+05   -5.81917e+04   -7.31235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09485e+04   -5.86529e+06    1.18241e+06   -4.68288e+06   -4.58328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12880e+02   -2.11328e+02    4.39564e+01    4.96615e-06

           Step           Time
        4850000     9700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17696e+04    6.00313e+04    4.11154e+04    3.67902e+03   -9.39774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82138e+04    3.78952e+05    9.46764e+05   -5.81225e+04   -7.30481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10197e+04   -5.86079e+06    1.18333e+06   -4.67746e+06   -4.58328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.10827e+02   -2.16089e-01    4.96393e-06

           Step           Time
        4855000     9710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17271e+04    6.07607e+04    4.12382e+04    3.82675e+03   -9.51484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80326e+04    3.78255e+05    9.46652e+05   -5.80561e+04   -7.29986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12044e+04   -5.85573e+06    1.18097e+06   -4.67477e+06   -4.58312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12499e+02   -2.10346e+02   -4.13700e+01    4.87327e-06

           Step           Time
        4860000     9720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16293e+04    6.01389e+04    4.12021e+04    3.59111e+03   -9.48717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84280e+04    3.79082e+05    9.48654e+05   -5.80938e+04   -7.30385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13456e+04   -5.85736e+06    1.18296e+06   -4.67440e+06   -4.58301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.10618e+02    1.30467e+01    4.88241e-06

           Step           Time
        4865000     9730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17848e+04    6.00992e+04    4.15205e+04    3.83153e+03   -9.37581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84516e+04    3.78375e+05    9.45778e+05   -5.81349e+04   -7.30087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11894e+04   -5.85735e+06    1.18470e+06   -4.67265e+06   -4.58293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.10916e+02    2.48656e+00    4.86481e-06

           Step           Time
        4870000     9740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16548e+04    6.05940e+04    4.14088e+04    3.73736e+03   -9.30541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83693e+04    3.78665e+05    9.42762e+05   -5.81639e+04   -7.29761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11774e+04   -5.85671e+06    1.18223e+06   -4.67448e+06   -4.58285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12832e+02   -2.11126e+02   -1.21210e+00    4.83762e-06

           Step           Time
        4875000     9750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15758e+04    6.00471e+04    4.14473e+04    3.63633e+03   -9.51405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81400e+04    3.79246e+05    9.45229e+05   -5.81877e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09468e+04   -5.86261e+06    1.18448e+06   -4.67814e+06   -4.58286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.11299e+02   -2.60222e+01    4.78255e-06

           Step           Time
        4880000     9760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18632e+04    5.99391e+04    4.14211e+04    3.75874e+03   -9.52584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82754e+04    3.79746e+05    9.44275e+05   -5.80836e+04   -7.29430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14280e+04   -5.85120e+06    1.18578e+06   -4.66542e+06   -4.58273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13771e+02   -2.10544e+02    1.04414e+01    4.86450e-06

           Step           Time
        4885000     9770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14124e+04    6.08129e+04    4.09475e+04    3.56878e+03   -9.46922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82282e+04    3.79591e+05    9.47812e+05   -5.81199e+04   -7.30406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12042e+04   -5.85807e+06    1.18251e+06   -4.67556e+06   -4.58255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12907e+02   -2.10807e+02    3.65587e+01    4.92524e-06

           Step           Time
        4890000     9780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17278e+04    5.96568e+04    4.11695e+04    3.62880e+03   -9.55492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80271e+04    3.80008e+05    9.45090e+05   -5.81636e+04   -7.30833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12269e+04   -5.86551e+06    1.18007e+06   -4.68544e+06   -4.58255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12262e+02   -2.11125e+02   -6.23514e+01    4.80144e-06

           Step           Time
        4895000     9790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18131e+04    6.03930e+04    4.11214e+04    3.60312e+03   -9.47188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80786e+04    3.80018e+05    9.50929e+05   -5.81954e+04   -7.31007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07563e+04   -5.86103e+06    1.18191e+06   -4.67912e+06   -4.58249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12748e+02   -2.11355e+02    4.38887e+01    4.85264e-06

           Step           Time
        4900000     9800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17629e+04    6.01725e+04    4.13893e+04    3.73813e+03   -9.63562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81996e+04    3.78733e+05    9.45925e+05   -5.81206e+04   -7.30247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11381e+04   -5.85917e+06    1.18346e+06   -4.67571e+06   -4.58238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13158e+02   -2.10813e+02   -2.91185e+01    4.80216e-06

           Step           Time
        4905000     9810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15938e+04    5.92818e+04    4.11894e+04    3.77573e+03   -9.52545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82053e+04    3.79425e+05    9.48972e+05   -5.81797e+04   -7.30879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12083e+04   -5.86284e+06    1.17969e+06   -4.68315e+06   -4.58237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12161e+02   -2.11241e+02    2.68019e+01    4.83495e-06

           Step           Time
        4910000     9820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14972e+04    6.03769e+04    4.09509e+04    3.47485e+03   -9.51736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82922e+04    3.79073e+05    9.46768e+05   -5.81147e+04   -7.30621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09237e+04   -5.86249e+06    1.18394e+06   -4.67855e+06   -4.58228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.10770e+02   -6.15522e+00    4.86488e-06

           Step           Time
        4915000     9830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13515e+04    6.01918e+04    4.13542e+04    3.84567e+03   -9.46830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82018e+04    3.80009e+05    9.45092e+05   -5.81001e+04   -7.30480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07501e+04   -5.86157e+06    1.18339e+06   -4.67818e+06   -4.58208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13140e+02   -2.10664e+02   -2.22518e+01    4.86911e-06

Writing checkpoint, step 4919600 at Tue Sep 10 05:20:34 2024


           Step           Time
        4920000     9840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21244e+04    5.98404e+04    4.10005e+04    3.68378e+03   -9.53380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79885e+04    3.78719e+05    9.50702e+05   -5.81884e+04   -7.31081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08973e+04   -5.86358e+06    1.18088e+06   -4.68270e+06   -4.58200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12475e+02   -2.11304e+02    4.49151e+01    4.86808e-06

           Step           Time
        4925000     9850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14974e+04    6.06978e+04    4.07088e+04    3.46100e+03   -9.33607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82411e+04    3.79055e+05    9.49480e+05   -5.81694e+04   -7.30974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05899e+04   -5.86351e+06    1.17978e+06   -4.68373e+06   -4.58192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12185e+02   -2.11167e+02    4.56194e+01    4.86605e-06

           Step           Time
        4930000     9860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18154e+04    5.96849e+04    4.13898e+04    3.66155e+03   -9.40165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82591e+04    3.79252e+05    9.50197e+05   -5.81938e+04   -7.31392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11703e+04   -5.86608e+06    1.18262e+06   -4.68346e+06   -4.58184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.11343e+02    9.58782e+00    4.79337e-06

           Step           Time
        4935000     9870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15719e+04    5.99412e+04    4.11045e+04    3.62507e+03   -9.33358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82309e+04    3.79450e+05    9.46985e+05   -5.80793e+04   -7.30527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12763e+04   -5.86050e+06    1.18144e+06   -4.67906e+06   -4.58179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12625e+02   -2.10514e+02   -4.66718e+01    4.79518e-06

           Step           Time
        4940000     9880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16557e+04    6.04616e+04    4.13141e+04    3.69835e+03   -9.46207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83161e+04    3.78896e+05    9.45779e+05   -5.81187e+04   -7.29992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12523e+04   -5.85613e+06    1.18349e+06   -4.67265e+06   -4.58175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.10799e+02   -2.34073e+00    4.86444e-06

           Step           Time
        4945000     9890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19660e+04    6.00603e+04    4.14841e+04    3.77019e+03   -9.52871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83487e+04    3.78766e+05    9.46564e+05   -5.81847e+04   -7.30391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08355e+04   -5.85983e+06    1.18892e+06   -4.67091e+06   -4.58167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14603e+02   -2.11277e+02   -1.47109e-01    4.87299e-06

           Step           Time
        4950000     9900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17798e+04    6.00850e+04    4.11584e+04    3.55834e+03   -9.49006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81997e+04    3.78812e+05    9.45957e+05   -5.81561e+04   -7.30218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14193e+04   -5.85885e+06    1.18374e+06   -4.67511e+06   -4.58156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13233e+02   -2.11070e+02   -7.37652e+00    4.84604e-06

           Step           Time
        4955000     9910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15217e+04    6.08559e+04    4.11641e+04    3.71865e+03   -9.58854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81539e+04    3.79328e+05    9.43829e+05   -5.80978e+04   -7.30150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09684e+04   -5.85965e+06    1.18323e+06   -4.67642e+06   -4.58139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13097e+02   -2.10647e+02   -5.58554e+01    4.83303e-06

           Step           Time
        4960000     9920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13078e+04    6.00968e+04    4.14154e+04    3.66062e+03   -9.34177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82440e+04    3.79377e+05    9.45754e+05   -5.81483e+04   -7.29897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12081e+04   -5.85540e+06    1.18202e+06   -4.67338e+06   -4.58135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12777e+02   -2.11014e+02   -1.30480e+00    4.90176e-06

           Step           Time
        4965000     9930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18065e+04    6.00688e+04    4.09329e+04    3.58343e+03   -9.43217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82486e+04    3.79856e+05    9.48889e+05   -5.81827e+04   -7.30798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07497e+04   -5.86146e+06    1.18401e+06   -4.67745e+06   -4.58126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13304e+02   -2.11263e+02    2.05281e+01    4.87866e-06

           Step           Time
        4970000     9940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18246e+04    6.05092e+04    4.11251e+04    3.72114e+03   -9.40405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82937e+04    3.79381e+05    9.50172e+05   -5.81870e+04   -7.31259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13090e+04   -5.86384e+06    1.18468e+06   -4.67916e+06   -4.58113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13481e+02   -2.11294e+02    2.52149e+01    4.82237e-06

           Step           Time
        4975000     9950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17141e+04    6.10104e+04    4.09564e+04    3.60919e+03   -9.47413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82748e+04    3.78889e+05    9.44972e+05   -5.80390e+04   -7.30496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10669e+04   -5.86198e+06    1.17998e+06   -4.68200e+06   -4.58101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12237e+02   -2.10222e+02   -8.37910e+01    4.69747e-06

           Step           Time
        4980000     9960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21157e+04    5.99172e+04    4.11235e+04    3.65688e+03   -9.45276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83495e+04    3.78828e+05    9.46536e+05   -5.82236e+04   -7.30140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12776e+04   -5.85728e+06    1.18339e+06   -4.67389e+06   -4.58095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13139e+02   -2.11560e+02    2.47976e+01    4.80160e-06

           Step           Time
        4985000     9970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19091e+04    5.96907e+04    4.12139e+04    3.68904e+03   -9.55309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84011e+04    3.78974e+05    9.43931e+05   -5.81472e+04   -7.30058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11093e+04   -5.85936e+06    1.18660e+06   -4.67276e+06   -4.58096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13990e+02   -2.11005e+02   -4.00383e+01    4.91137e-06

           Step           Time
        4990000     9980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18860e+04    6.02891e+04    4.11040e+04    3.74251e+03   -9.38481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81951e+04    3.79058e+05    9.49140e+05   -5.81606e+04   -7.30299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14046e+04   -5.85571e+06    1.18047e+06   -4.67525e+06   -4.58079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12366e+02   -2.11102e+02    3.93139e+01    4.89372e-06

           Step           Time
        4995000     9990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18558e+04    6.01384e+04    4.13830e+04    3.61435e+03   -9.44837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83385e+04    3.79657e+05    9.47367e+05   -5.81130e+04   -7.30821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11921e+04   -5.86222e+06    1.18710e+06   -4.67513e+06   -4.58077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14120e+02   -2.10758e+02    2.26927e+00    4.95338e-06

           Step           Time
        5000000    10000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18982e+04    5.93516e+04    4.14863e+04    3.75642e+03   -9.34387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83039e+04    3.79402e+05    9.47422e+05   -5.81577e+04   -7.30374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12839e+04   -5.85834e+06    1.18382e+06   -4.67452e+06   -4.58074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.11082e+02    9.06411e-01    4.90248e-06

           Step           Time
        5005000    10010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23157e+04    6.00360e+04    4.08167e+04    3.63525e+03   -9.34407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80264e+04    3.79152e+05    9.47331e+05   -5.81766e+04   -7.30426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10738e+04   -5.85939e+06    1.18340e+06   -4.67599e+06   -4.58057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13142e+02   -2.11219e+02   -4.62027e+01    4.97409e-06

           Step           Time
        5010000    10020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13129e+04    6.02227e+04    4.11518e+04    3.75065e+03   -9.44717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82248e+04    3.80146e+05    9.47127e+05   -5.81389e+04   -7.30702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08741e+04   -5.86180e+06    1.18346e+06   -4.67834e+06   -4.58059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13159e+02   -2.10945e+02   -6.82419e+00    4.95088e-06

           Step           Time
        5015000    10030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15652e+04    6.02596e+04    4.10352e+04    3.76041e+03   -9.61499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83177e+04    3.79996e+05    9.46184e+05   -5.81204e+04   -7.30276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11770e+04   -5.85820e+06    1.18122e+06   -4.67698e+06   -4.58046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12566e+02   -2.10812e+02   -3.36723e+01    4.85115e-06

           Step           Time
        5020000    10040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11912e+04    5.93666e+04    4.11057e+04    3.37213e+03   -9.35647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83951e+04    3.78447e+05    9.47803e+05   -5.81808e+04   -7.30639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10189e+04   -5.86323e+06    1.18145e+06   -4.68178e+06   -4.58043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.11249e+02    3.32888e+01    4.74936e-06

           Step           Time
        5025000    10050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18578e+04    5.98860e+04    4.09792e+04    3.64514e+03   -9.32982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84273e+04    3.79516e+05    9.46469e+05   -5.81816e+04   -7.30765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11550e+04   -5.86322e+06    1.18393e+06   -4.67929e+06   -4.58027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13283e+02   -2.11255e+02   -1.94543e+01    4.84728e-06

           Step           Time
        5030000    10060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17022e+04    6.03880e+04    4.11005e+04    3.65520e+03   -9.73095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83620e+04    3.79206e+05    9.47810e+05   -5.81366e+04   -7.30517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10538e+04   -5.85976e+06    1.18376e+06   -4.67601e+06   -4.58024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13237e+02   -2.10928e+02    2.04217e+01    4.84567e-06

           Step           Time
        5035000    10070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17994e+04    5.96029e+04    4.11180e+04    3.63518e+03   -9.41854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81573e+04    3.79410e+05    9.48641e+05   -5.81905e+04   -7.31353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09426e+04   -5.86783e+06    1.17975e+06   -4.68808e+06   -4.58007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12177e+02   -2.11320e+02   -6.59732e+01    4.82452e-06

           Step           Time
        5040000    10080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12654e+04    5.92664e+04    4.11781e+04    3.68328e+03   -9.42587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80280e+04    3.80063e+05    9.46612e+05   -5.82102e+04   -7.30888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10469e+04   -5.86537e+06    1.18117e+06   -4.68420e+06   -4.58012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12552e+02   -2.11462e+02   -5.95783e+00    4.91751e-06

           Step           Time
        5045000    10090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14911e+04    6.04090e+04    4.12432e+04    3.57267e+03   -9.30330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81916e+04    3.78998e+05    9.46163e+05   -5.81413e+04   -7.30165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13428e+04   -5.85768e+06    1.18179e+06   -4.67589e+06   -4.57992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.10963e+02   -2.67382e+01    4.88605e-06

           Step           Time
        5050000    10100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17769e+04    6.01296e+04    4.13580e+04    3.77273e+03   -9.47205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82762e+04    3.78724e+05    9.45702e+05   -5.81547e+04   -7.30142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10474e+04   -5.85826e+06    1.18404e+06   -4.67422e+06   -4.57982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13311e+02   -2.11060e+02   -9.81526e+00    4.87444e-06

           Step           Time
        5055000    10110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17676e+04    5.94230e+04    4.10685e+04    3.70470e+03   -9.32206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83974e+04    3.78558e+05    9.43114e+05   -5.82365e+04   -7.29883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10335e+04   -5.85932e+06    1.18148e+06   -4.67784e+06   -4.57976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.11653e+02   -3.50563e+01    4.86993e-06

           Step           Time
        5060000    10120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13875e+04    5.99504e+04    4.10699e+04    3.65186e+03   -9.45447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84472e+04    3.78982e+05    9.51575e+05   -5.82197e+04   -7.30971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07703e+04   -5.86155e+06    1.18101e+06   -4.68054e+06   -4.57965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12511e+02   -2.11531e+02    8.66220e+01    4.80175e-06

           Step           Time
        5065000    10130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17655e+04    6.01089e+04    4.12685e+04    3.70081e+03   -9.40315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81301e+04    3.79831e+05    9.51207e+05   -5.81374e+04   -7.30902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13419e+04   -5.85921e+06    1.18386e+06   -4.67535e+06   -4.57960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13265e+02   -2.10935e+02    4.81847e+01    4.82499e-06

           Step           Time
        5070000    10140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19425e+04    6.03478e+04    4.09670e+04    3.80954e+03   -9.46127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80920e+04    3.78254e+05    9.49367e+05   -5.81273e+04   -7.30541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13476e+04   -5.85887e+06    1.18685e+06   -4.67201e+06   -4.57953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14056e+02   -2.10861e+02    7.16855e+00    4.77666e-06

           Step           Time
        5075000    10150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15307e+04    5.96822e+04    4.12318e+04    3.72943e+03   -9.44650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83434e+04    3.79394e+05    9.42672e+05   -5.81652e+04   -7.30059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11957e+04   -5.86043e+06    1.18251e+06   -4.67792e+06   -4.57950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12907e+02   -2.11136e+02   -3.47359e+01    4.81220e-06

           Step           Time
        5080000    10160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18609e+04    6.00732e+04    4.10945e+04    3.55659e+03   -9.48454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81497e+04    3.79006e+05    9.47647e+05   -5.81821e+04   -7.30735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10219e+04   -5.86260e+06    1.18380e+06   -4.67880e+06   -4.57945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.11259e+02    1.16949e+01    4.79891e-06

           Step           Time
        5085000    10170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17576e+04    5.97584e+04    4.10472e+04    3.60090e+03   -9.50979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81556e+04    3.79075e+05    9.47363e+05   -5.81251e+04   -7.30509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09215e+04   -5.86105e+06    1.18169e+06   -4.67936e+06   -4.57935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12690e+02   -2.10845e+02   -2.13606e+01    4.86962e-06

Writing checkpoint, step 5088400 at Tue Sep 10 05:35:34 2024


           Step           Time
        5090000    10180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17177e+04    5.99499e+04    4.13705e+04    3.69210e+03   -9.38284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82128e+04    3.78705e+05    9.47915e+05   -5.81660e+04   -7.30441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09858e+04   -5.85941e+06    1.18196e+06   -4.67744e+06   -4.57924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12762e+02   -2.11141e+02    2.39859e+01    4.85455e-06

           Step           Time
        5095000    10190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16225e+04    5.99573e+04    4.08408e+04    3.60876e+03   -9.40717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83263e+04    3.78477e+05    9.45362e+05   -5.81000e+04   -7.30564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08220e+04   -5.86413e+06    1.18237e+06   -4.68176e+06   -4.57912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.10664e+02   -6.42323e+01    4.94376e-06

           Step           Time
        5100000    10200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17557e+04    5.95660e+04    4.14026e+04    3.86213e+03   -9.34138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82866e+04    3.79088e+05    9.41982e+05   -5.81734e+04   -7.29674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09338e+04   -5.85738e+06    1.18556e+06   -4.67182e+06   -4.57908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13713e+02   -2.11195e+02   -2.29057e+01    4.85639e-06

           Step           Time
        5105000    10210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14901e+04    6.06236e+04    4.13927e+04    3.85723e+03   -9.57131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83323e+04    3.78543e+05    9.52249e+05   -5.82583e+04   -7.31495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11581e+04   -5.86513e+06    1.18333e+06   -4.68180e+06   -4.57893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.11812e+02    7.61323e+01    4.91512e-06

           Step           Time
        5110000    10220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17944e+04    6.02789e+04    4.12867e+04    3.98719e+03   -9.52218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82302e+04    3.78749e+05    9.52380e+05   -5.82181e+04   -7.31374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09067e+04   -5.86386e+06    1.18185e+06   -4.68202e+06   -4.57879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12732e+02   -2.11520e+02    6.19491e+01    4.93652e-06

           Step           Time
        5115000    10230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16889e+04    6.01393e+04    4.09058e+04    3.65854e+03   -9.47297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82169e+04    3.78478e+05    9.45664e+05   -5.80593e+04   -7.30598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11036e+04   -5.86366e+06    1.18163e+06   -4.68202e+06   -4.57877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12675e+02   -2.10368e+02   -7.52411e+01    4.80120e-06

           Step           Time
        5120000    10240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21309e+04    5.99393e+04    4.11402e+04    3.70075e+03   -9.65593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80878e+04    3.78457e+05    9.46250e+05   -5.81577e+04   -7.30731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12291e+04   -5.86419e+06    1.18166e+06   -4.68252e+06   -4.57868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12683e+02   -2.11082e+02   -5.62312e+01    4.86803e-06

           Step           Time
        5125000    10250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20931e+04    6.03997e+04    4.13279e+04    3.77584e+03   -9.53602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80755e+04    3.78717e+05    9.45771e+05   -5.81945e+04   -7.30215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10202e+04   -5.85870e+06    1.18211e+06   -4.67659e+06   -4.57857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12802e+02   -2.11349e+02   -1.58965e+01    4.92138e-06

           Step           Time
        5130000    10260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16006e+04    6.09931e+04    4.10387e+04    3.77337e+03   -9.46229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82584e+04    3.78680e+05    9.46275e+05   -5.81211e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08659e+04   -5.86113e+06    1.18444e+06   -4.67668e+06   -4.57848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.10816e+02   -9.92274e+00    4.86176e-06

           Step           Time
        5135000    10270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20239e+04    6.05380e+04    4.12751e+04    3.70059e+03   -9.48400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82378e+04    3.78423e+05    9.44662e+05   -5.81376e+04   -7.30256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09288e+04   -5.86040e+06    1.18611e+06   -4.67428e+06   -4.57847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13860e+02   -2.10936e+02   -4.30740e+01    4.88298e-06

           Step           Time
        5140000    10280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15842e+04    6.02861e+04    4.10240e+04    3.76669e+03   -9.41186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82687e+04    3.79744e+05    9.49241e+05   -5.82303e+04   -7.30932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09940e+04   -5.86206e+06    1.18266e+06   -4.67939e+06   -4.57832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12948e+02   -2.11608e+02    4.15959e+01    4.84283e-06

           Step           Time
        5145000    10290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16290e+04    6.11524e+04    4.11540e+04    3.82304e+03   -9.36339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81884e+04    3.78057e+05    9.46579e+05   -5.81560e+04   -7.30315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14249e+04   -5.85866e+06    1.18590e+06   -4.67276e+06   -4.57827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13804e+02   -2.11069e+02    7.28331e+00    4.87218e-06

           Step           Time
        5150000    10300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15032e+04    6.03545e+04    4.14874e+04    3.61249e+03   -9.42742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80474e+04    3.78973e+05    9.49803e+05   -5.81829e+04   -7.31065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11018e+04   -5.86338e+06    1.18558e+06   -4.67779e+06   -4.57822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13720e+02   -2.11264e+02    3.09977e+00    4.74674e-06

           Step           Time
        5155000    10310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17332e+04    5.98615e+04    4.11071e+04    3.69716e+03   -9.41699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82634e+04    3.78900e+05    9.46726e+05   -5.81032e+04   -7.30477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11644e+04   -5.86084e+06    1.18344e+06   -4.67740e+06   -4.57813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13154e+02   -2.10687e+02    1.92687e+01    4.83479e-06

           Step           Time
        5160000    10320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15088e+04    5.99415e+04    4.13750e+04    3.62595e+03   -9.63525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80983e+04    3.78886e+05    9.50824e+05   -5.81649e+04   -7.31295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11696e+04   -5.86532e+06    1.18145e+06   -4.68386e+06   -4.57801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.11134e+02    1.65866e+00    4.74820e-06

           Step           Time
        5165000    10330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20656e+04    5.97090e+04    4.12082e+04    3.70911e+03   -9.43512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81876e+04    3.78801e+05    9.46447e+05   -5.81407e+04   -7.30478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09711e+04   -5.86126e+06    1.18269e+06   -4.67857e+06   -4.57795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.10958e+02   -4.97267e+01    4.86224e-06

           Step           Time
        5170000    10340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17118e+04    6.02395e+04    4.11638e+04    3.67371e+03   -9.39253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81578e+04    3.78687e+05    9.47152e+05   -5.81661e+04   -7.30414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09532e+04   -5.85996e+06    1.18188e+06   -4.67808e+06   -4.57785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12741e+02   -2.11143e+02   -9.97823e+00    4.86733e-06

           Step           Time
        5175000    10350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14884e+04    6.01679e+04    4.11618e+04    3.75415e+03   -9.55473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81405e+04    3.79110e+05    9.42900e+05   -5.81211e+04   -7.30334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10960e+04   -5.86320e+06    1.18679e+06   -4.67642e+06   -4.57776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14038e+02   -2.10817e+02   -1.04069e+02    4.82842e-06

           Step           Time
        5180000    10360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14358e+04    5.99408e+04    4.11565e+04    3.71319e+03   -9.56523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83696e+04    3.79045e+05    9.48755e+05   -5.81494e+04   -7.30698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12001e+04   -5.86108e+06    1.18309e+06   -4.67799e+06   -4.57766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.11021e+02    6.18985e+00    4.88601e-06

           Step           Time
        5185000    10370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16123e+04    6.00857e+04    4.13531e+04    3.66852e+03   -9.61439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82627e+04    3.79237e+05    9.46432e+05   -5.81584e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08992e+04   -5.85976e+06    1.18744e+06   -4.67232e+06   -4.57759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14211e+02   -2.11086e+02    1.28617e+01    4.82616e-06

           Step           Time
        5190000    10380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12673e+04    5.97438e+04    4.11864e+04    3.72433e+03   -9.49440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81572e+04    3.79764e+05    9.45919e+05   -5.81535e+04   -7.30473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14384e+04   -5.86118e+06    1.18472e+06   -4.67646e+06   -4.57753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13492e+02   -2.11051e+02    7.04234e+00    4.88813e-06

           Step           Time
        5195000    10390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16709e+04    6.06811e+04    4.09248e+04    3.58316e+03   -9.60911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82962e+04    3.78203e+05    9.47967e+05   -5.82027e+04   -7.30369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12122e+04   -5.85896e+06    1.18349e+06   -4.67548e+06   -4.57738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.11408e+02    1.86277e+01    4.79990e-06

           Step           Time
        5200000    10400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13312e+04    6.03635e+04    4.09780e+04    3.66717e+03   -9.60040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81970e+04    3.78715e+05    9.51804e+05   -5.81937e+04   -7.31414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11546e+04   -5.86573e+06    1.18521e+06   -4.68052e+06   -4.57730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13620e+02   -2.11343e+02    3.93978e+01    4.88248e-06

           Step           Time
        5205000    10410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14836e+04    5.98639e+04    4.11720e+04    3.72202e+03   -9.56442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83057e+04    3.78682e+05    9.49305e+05   -5.81451e+04   -7.30795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11252e+04   -5.86200e+06    1.18290e+06   -4.67910e+06   -4.57724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.10990e+02    6.42910e+01    4.98214e-06

           Step           Time
        5210000    10420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13136e+04    6.06481e+04    4.08307e+04    3.62211e+03   -9.37691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82499e+04    3.78363e+05    9.53354e+05   -5.82146e+04   -7.31405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12929e+04   -5.86397e+06    1.18375e+06   -4.68022e+06   -4.57715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13235e+02   -2.11494e+02    1.08958e+02    4.87391e-06

           Step           Time
        5215000    10430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18832e+04    6.08209e+04    4.13443e+04    3.58301e+03   -9.54063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81594e+04    3.78786e+05    9.45836e+05   -5.81502e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12593e+04   -5.86034e+06    1.18424e+06   -4.67609e+06   -4.57701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13366e+02   -2.11027e+02   -1.01465e+01    4.81836e-06

           Step           Time
        5220000    10440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18983e+04    6.10069e+04    4.15471e+04    3.66710e+03   -9.43439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81700e+04    3.78333e+05    9.52957e+05   -5.81671e+04   -7.31422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07706e+04   -5.86347e+06    1.18491e+06   -4.67856e+06   -4.57686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13541e+02   -2.11149e+02    4.25734e+01    4.86537e-06

           Step           Time
        5225000    10450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18469e+04    5.98625e+04    4.12497e+04    3.47917e+03   -9.47641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82374e+04    3.78523e+05    9.51106e+05   -5.81412e+04   -7.30963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11379e+04   -5.86181e+06    1.18095e+06   -4.68086e+06   -4.57685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12494e+02   -2.10962e+02    4.65649e+01    4.82862e-06

           Step           Time
        5230000    10460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15154e+04    6.06812e+04    4.10861e+04    3.66266e+03   -9.60396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79993e+04    3.79785e+05    9.47587e+05   -5.81890e+04   -7.30655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12197e+04   -5.86081e+06    1.18120e+06   -4.67961e+06   -4.57674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.11309e+02   -9.62739e-01    4.87389e-06

           Step           Time
        5235000    10470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14114e+04    5.97747e+04    4.10410e+04    3.62079e+03   -9.45151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81104e+04    3.79123e+05    9.43889e+05   -5.81333e+04   -7.30056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08363e+04   -5.86034e+06    1.18560e+06   -4.67473e+06   -4.57679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13725e+02   -2.10905e+02   -6.07882e+01    4.91336e-06

           Step           Time
        5240000    10480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15939e+04    6.02951e+04    4.16419e+04    3.53767e+03   -9.44149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84755e+04    3.79037e+05    9.48424e+05   -5.80778e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11044e+04   -5.85877e+06    1.18549e+06   -4.67328e+06   -4.57662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13695e+02   -2.10502e+02    2.39159e+01    4.96430e-06

           Step           Time
        5245000    10490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21016e+04    5.98375e+04    4.12992e+04    3.70909e+03   -9.49208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83733e+04    3.78210e+05    9.49941e+05   -5.81647e+04   -7.30772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10242e+04   -5.86088e+06    1.18256e+06   -4.67832e+06   -4.57649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.11133e+02    5.27220e+01    4.79950e-06

           Step           Time
        5250000    10500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15309e+04    5.99770e+04    4.13434e+04    3.59355e+03   -9.60864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82541e+04    3.78433e+05    9.50423e+05   -5.81022e+04   -7.31114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11375e+04   -5.86416e+06    1.18281e+06   -4.68134e+06   -4.57641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.10679e+02    1.87804e+01    4.83203e-06

           Step           Time
        5255000    10510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10846e+04    6.00052e+04    4.12590e+04    3.77465e+03   -9.81741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85045e+04    3.79013e+05    9.47928e+05   -5.81867e+04   -7.31174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10688e+04   -5.86711e+06    1.17914e+06   -4.68797e+06   -4.57635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12016e+02   -2.11292e+02    1.55651e+01    4.78589e-06

Writing checkpoint, step 5257400 at Tue Sep 10 05:50:33 2024


           Step           Time
        5260000    10520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13802e+04    6.05348e+04    4.14282e+04    3.74077e+03   -9.62181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81789e+04    3.78064e+05    9.45739e+05   -5.82119e+04   -7.30509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.04802e+04   -5.86338e+06    1.18512e+06   -4.67826e+06   -4.57635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13598e+02   -2.11475e+02   -2.69816e+01    4.82496e-06

           Step           Time
        5265000    10530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16643e+04    6.02543e+04    4.10965e+04    3.74741e+03   -9.50271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85460e+04    3.78691e+05    9.49632e+05   -5.81780e+04   -7.30973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14040e+04   -5.86238e+06    1.18188e+06   -4.68050e+06   -4.57615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.11229e+02    6.59769e+01    4.89044e-06

           Step           Time
        5270000    10540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17596e+04    6.02842e+04    4.14092e+04    3.69762e+03   -9.48904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82670e+04    3.78213e+05    9.45591e+05   -5.81915e+04   -7.30052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10673e+04   -5.85791e+06    1.18290e+06   -4.67502e+06   -4.57610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.11327e+02   -6.02249e+00    4.84036e-06

           Step           Time
        5275000    10550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17494e+04    5.98862e+04    4.14215e+04    3.61660e+03   -9.60216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81115e+04    3.77875e+05    9.51180e+05   -5.82029e+04   -7.31247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11308e+04   -5.86531e+06    1.18117e+06   -4.68413e+06   -4.57603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.11410e+02    2.71165e+01    4.89393e-06

           Step           Time
        5280000    10560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15578e+04    6.04300e+04    4.11788e+04    3.63020e+03   -9.41729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84572e+04    3.78788e+05    9.47144e+05   -5.81825e+04   -7.30413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11628e+04   -5.85938e+06    1.18408e+06   -4.67530e+06   -4.57588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13323e+02   -2.11261e+02    2.16629e+01    4.94009e-06

           Step           Time
        5285000    10570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19501e+04    5.96616e+04    4.07170e+04    3.50115e+03   -9.47568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82632e+04    3.78041e+05    9.43446e+05   -5.81210e+04   -7.30053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10745e+04   -5.86148e+06    1.18439e+06   -4.67709e+06   -4.57585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.10815e+02   -6.26947e+01    4.92569e-06

           Step           Time
        5290000    10580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16749e+04    6.03295e+04    4.08820e+04    3.70223e+03   -9.56535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81634e+04    3.78446e+05    9.46984e+05   -5.81864e+04   -7.30586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11407e+04   -5.86229e+06    1.18341e+06   -4.67888e+06   -4.57574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13144e+02   -2.11289e+02   -1.31454e+01    4.87485e-06

           Step           Time
        5295000    10590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16149e+04    6.02937e+04    4.10991e+04    3.70791e+03   -9.58485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81397e+04    3.78636e+05    9.44848e+05   -5.81377e+04   -7.30333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06839e+04   -5.86203e+06    1.18078e+06   -4.68125e+06   -4.57562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12450e+02   -2.10936e+02   -2.82827e+01    4.92650e-06

           Step           Time
        5300000    10600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15775e+04    5.94424e+04    4.09375e+04    3.57239e+03   -9.47060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82888e+04    3.78023e+05    9.49715e+05   -5.81769e+04   -7.31035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11912e+04   -5.86525e+06    1.18435e+06   -4.68090e+06   -4.57565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13395e+02   -2.11221e+02    2.34673e+01    4.87412e-06

           Step           Time
        5305000    10610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17271e+04    6.06436e+04    4.13991e+04    3.74720e+03   -9.55092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83372e+04    3.77384e+05    9.53507e+05   -5.80637e+04   -7.31125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08364e+04   -5.86128e+06    1.18354e+06   -4.67774e+06   -4.57557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.10400e+02    7.44465e+01    4.86829e-06

           Step           Time
        5310000    10620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16515e+04    6.01046e+04    4.09036e+04    3.73051e+03   -9.52312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83281e+04    3.78247e+05    9.46365e+05   -5.80991e+04   -7.30189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10016e+04   -5.85918e+06    1.18255e+06   -4.67663e+06   -4.57547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.10657e+02    1.64592e+00    4.95694e-06

           Step           Time
        5315000    10630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20076e+04    5.96839e+04    4.12089e+04    3.67101e+03   -9.55776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84190e+04    3.77761e+05    9.46257e+05   -5.81295e+04   -7.30835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11366e+04   -5.86589e+06    1.18275e+06   -4.68314e+06   -4.57530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.10877e+02   -7.99912e+01    4.91395e-06

           Step           Time
        5320000    10640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17968e+04    6.00256e+04    4.10682e+04    3.69887e+03   -9.56237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82271e+04    3.77787e+05    9.51517e+05   -5.81486e+04   -7.31008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09374e+04   -5.86273e+06    1.18357e+06   -4.67916e+06   -4.57530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.11016e+02    4.91672e+01    4.83797e-06

           Step           Time
        5325000    10650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17371e+04    6.01790e+04    4.08865e+04    3.65034e+03   -9.50715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81247e+04    3.78046e+05    9.49976e+05   -5.81476e+04   -7.30948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09906e+04   -5.86355e+06    1.18440e+06   -4.67914e+06   -4.57518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13408e+02   -2.11008e+02    1.53331e+01    4.90957e-06

           Step           Time
        5330000    10660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14867e+04    5.96283e+04    4.13394e+04    3.62050e+03   -9.62443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82260e+04    3.78100e+05    9.50627e+05   -5.81429e+04   -7.31074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10019e+04   -5.86448e+06    1.18270e+06   -4.68178e+06   -4.57519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12958e+02   -2.10974e+02    2.02650e+01    4.94044e-06

           Step           Time
        5335000    10670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16879e+04    6.00103e+04    4.11628e+04    3.72081e+03   -9.58362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81622e+04    3.78294e+05    9.47220e+05   -5.81901e+04   -7.30635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11884e+04   -5.86267e+06    1.17732e+06   -4.68535e+06   -4.57498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11534e+02   -2.11317e+02   -3.25163e+01    4.89919e-06

           Step           Time
        5340000    10680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17552e+04    6.02356e+04    4.12594e+04    3.68451e+03   -9.56775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80384e+04    3.77516e+05    9.43762e+05   -5.80956e+04   -7.29952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13564e+04   -5.85957e+06    1.18503e+06   -4.67455e+06   -4.57502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13573e+02   -2.10632e+02   -4.48046e+01    4.76886e-06

           Step           Time
        5345000    10690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19023e+04    5.98490e+04    4.12942e+04    3.68474e+03   -9.31274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83553e+04    3.78290e+05    9.45307e+05   -5.81444e+04   -7.29730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12535e+04   -5.85482e+06    1.18412e+06   -4.67070e+06   -4.57490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13333e+02   -2.10985e+02   -1.93253e+00    4.78874e-06

           Step           Time
        5350000    10700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20297e+04    6.02667e+04    4.12664e+04    3.62658e+03   -9.48752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80459e+04    3.78293e+05    9.45327e+05   -5.81700e+04   -7.29975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11225e+04   -5.85743e+06    1.18007e+06   -4.67736e+06   -4.57476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12260e+02   -2.11171e+02   -1.57806e+01    4.96068e-06

           Step           Time
        5355000    10710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19303e+04    5.98920e+04    4.12390e+04    3.73652e+03   -9.68475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81346e+04    3.78120e+05    9.49206e+05   -5.82023e+04   -7.31016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12098e+04   -5.86458e+06    1.18136e+06   -4.68322e+06   -4.57466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12603e+02   -2.11405e+02   -5.17039e-01    4.93128e-06

           Step           Time
        5360000    10720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14522e+04    6.03897e+04    4.11366e+04    3.62762e+03   -9.53207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82522e+04    3.77514e+05    9.46173e+05   -5.81712e+04   -7.30439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09664e+04   -5.86258e+06    1.18217e+06   -4.68041e+06   -4.57463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.11179e+02    1.55773e+01    4.84076e-06

           Step           Time
        5365000    10730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14566e+04    6.00905e+04    4.11253e+04    3.70421e+03   -9.68957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85059e+04    3.77600e+05    9.49662e+05   -5.82115e+04   -7.30908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10665e+04   -5.86377e+06    1.18038e+06   -4.68339e+06   -4.57448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12344e+02   -2.11472e+02    4.63956e+01    4.85862e-06

           Step           Time
        5370000    10740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14588e+04    6.03929e+04    4.11787e+04    3.69055e+03   -9.46467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81478e+04    3.77303e+05    9.47919e+05   -5.81674e+04   -7.30637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07660e+04   -5.86314e+06    1.18347e+06   -4.67968e+06   -4.57447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13161e+02   -2.11152e+02    2.55653e+01    4.92749e-06

           Step           Time
        5375000    10750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13250e+04    6.06110e+04    4.13779e+04    3.83518e+03   -9.57560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83688e+04    3.77402e+05    9.52890e+05   -5.81457e+04   -7.31198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12084e+04   -5.86268e+06    1.18236e+06   -4.68032e+06   -4.57439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12867e+02   -2.10994e+02    6.05628e+01    4.90640e-06

           Step           Time
        5380000    10760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19396e+04    6.09881e+04    4.11448e+04    3.76969e+03   -9.66780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81742e+04    3.78080e+05    9.43756e+05   -5.81239e+04   -7.29744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10235e+04   -5.85636e+06    1.18370e+06   -4.67266e+06   -4.57424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13222e+02   -2.10837e+02   -2.88636e+01    4.90331e-06

           Step           Time
        5385000    10770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17740e+04    6.01057e+04    4.11294e+04    3.61190e+03   -9.56260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81079e+04    3.78498e+05    9.54237e+05   -5.81185e+04   -7.31239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08403e+04   -5.86177e+06    1.18374e+06   -4.67803e+06   -4.57423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13232e+02   -2.10798e+02    5.35895e+01    4.92063e-06

           Step           Time
        5390000    10780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11620e+04    6.05470e+04    4.11833e+04    3.90797e+03   -9.32644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83968e+04    3.78144e+05    9.49922e+05   -5.80882e+04   -7.30468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08969e+04   -5.85793e+06    1.18168e+06   -4.67626e+06   -4.57411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12686e+02   -2.10578e+02    2.89574e+01    4.85972e-06

           Step           Time
        5395000    10790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16891e+04    6.02473e+04    4.14751e+04    3.68997e+03   -9.29945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84812e+04    3.78567e+05    9.40409e+05   -5.81290e+04   -7.29700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11519e+04   -5.85872e+06    1.18388e+06   -4.67484e+06   -4.57397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13269e+02   -2.10873e+02   -6.65004e+01    4.95566e-06

           Step           Time
        5400000    10800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15867e+04    6.03342e+04    4.09683e+04    3.51335e+03   -9.33243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83536e+04    3.79019e+05    9.53390e+05   -5.81640e+04   -7.31380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08435e+04   -5.86329e+06    1.18550e+06   -4.67779e+06   -4.57391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13698e+02   -2.11127e+02    5.80768e+01    4.83725e-06

           Step           Time
        5405000    10810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17807e+04    6.02360e+04    4.13196e+04    3.87382e+03   -9.58645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82243e+04    3.78168e+05    9.51960e+05   -5.81839e+04   -7.30820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11978e+04   -5.85921e+06    1.18054e+06   -4.67867e+06   -4.57377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12385e+02   -2.11272e+02    6.58868e+01    4.87114e-06

           Step           Time
        5410000    10820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17090e+04    5.99132e+04    4.08552e+04    3.52666e+03   -9.36990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80896e+04    3.78059e+05    9.49427e+05   -5.82526e+04   -7.30615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05977e+04   -5.86159e+06    1.17799e+06   -4.68360e+06   -4.57373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11712e+02   -2.11770e+02    3.47971e+01    4.84751e-06

           Step           Time
        5415000    10830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16083e+04    5.97234e+04    4.12657e+04    3.64926e+03   -9.52050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82454e+04    3.78693e+05    9.45631e+05   -5.81877e+04   -7.30277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10348e+04   -5.86063e+06    1.18045e+06   -4.68018e+06   -4.57370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12361e+02   -2.11299e+02   -3.01843e+01    4.89444e-06

           Step           Time
        5420000    10840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13250e+04    6.02614e+04    4.12048e+04    3.57262e+03   -9.20754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84385e+04    3.78899e+05    9.48189e+05   -5.81457e+04   -7.30367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09961e+04   -5.85814e+06    1.18613e+06   -4.67201e+06   -4.57365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13865e+02   -2.10994e+02    3.09793e+01    4.89768e-06

           Step           Time
        5425000    10850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14633e+04    5.99647e+04    4.10870e+04    3.60048e+03   -9.42040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82930e+04    3.78456e+05    9.43340e+05   -5.81681e+04   -7.30228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07163e+04   -5.86295e+06    1.18093e+06   -4.68202e+06   -4.57353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12489e+02   -2.11157e+02   -7.09418e+01    4.84437e-06

Writing checkpoint, step 5426100 at Tue Sep 10 06:05:33 2024


           Step           Time
        5430000    10860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15766e+04    6.04875e+04    4.11925e+04    3.77061e+03   -9.55778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84590e+04    3.78021e+05    9.52081e+05   -5.81844e+04   -7.30761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10364e+04   -5.85873e+06    1.18230e+06   -4.67643e+06   -4.57341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12851e+02   -2.11275e+02    7.61947e+01    4.94014e-06

           Step           Time
        5435000    10870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14573e+04    6.07271e+04    4.14322e+04    3.72155e+03   -9.55624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83198e+04    3.77667e+05    9.48048e+05   -5.81741e+04   -7.30464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09434e+04   -5.86005e+06    1.18395e+06   -4.67610e+06   -4.57337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.11200e+02    3.95088e+01    4.87777e-06

           Step           Time
        5440000    10880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09791e+04    6.07015e+04    4.11536e+04    3.66149e+03   -9.63641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82676e+04    3.78846e+05    9.47771e+05   -5.82123e+04   -7.30628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11188e+04   -5.86163e+06    1.18186e+06   -4.67977e+06   -4.57321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.11478e+02    3.98588e+01    4.87204e-06

           Step           Time
        5445000    10890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14460e+04    5.92501e+04    4.12417e+04    3.53726e+03   -9.48130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83701e+04    3.77731e+05    9.47757e+05   -5.81423e+04   -7.30627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07786e+04   -5.86378e+06    1.18150e+06   -4.68228e+06   -4.57324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12640e+02   -2.10970e+02    1.73986e+01    4.89574e-06

           Step           Time
        5450000    10900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12592e+04    6.04400e+04    4.12715e+04    3.70230e+03   -9.56247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85354e+04    3.79301e+05    9.49067e+05   -5.81795e+04   -7.30465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10226e+04   -5.85780e+06    1.18556e+06   -4.67224e+06   -4.57311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13714e+02   -2.11240e+02    6.32792e+01    5.04049e-06

           Step           Time
        5455000    10910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11245e+04    6.01575e+04    4.12295e+04    3.92058e+03   -9.50327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84527e+04    3.78775e+05    9.49068e+05   -5.81886e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10639e+04   -5.85930e+06    1.18328e+06   -4.67602e+06   -4.57304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13112e+02   -2.11306e+02    5.06104e+01    4.91042e-06

           Step           Time
        5460000    10920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16368e+04    6.03404e+04    4.12201e+04    3.70843e+03   -9.53922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82552e+04    3.78745e+05    9.48793e+05   -5.81394e+04   -7.30201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12931e+04   -5.85570e+06    1.18350e+06   -4.67219e+06   -4.57290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13170e+02   -2.10949e+02    2.55800e+01    4.79894e-06

           Step           Time
        5465000    10930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19881e+04    5.96345e+04    4.12034e+04    3.77343e+03   -9.58124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83895e+04    3.77482e+05    9.49818e+05   -5.82456e+04   -7.31002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09263e+04   -5.86463e+06    1.18291e+06   -4.68172e+06   -4.57282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13012e+02   -2.11720e+02    4.19557e+01    4.92756e-06

           Step           Time
        5470000    10940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18803e+04    6.04731e+04    4.11863e+04    3.69190e+03   -9.53687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83759e+04    3.78580e+05    9.44937e+05   -5.81537e+04   -7.29892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10440e+04   -5.85644e+06    1.18399e+06   -4.67245e+06   -4.57273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13298e+02   -2.11052e+02   -2.72799e+01    4.96660e-06

           Step           Time
        5475000    10950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18984e+04    6.03197e+04    4.11547e+04    3.67226e+03   -9.25552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82685e+04    3.78816e+05    9.52368e+05   -5.82212e+04   -7.31380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08946e+04   -5.86388e+06    1.18728e+06   -4.67660e+06   -4.57258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14170e+02   -2.11542e+02    7.93277e+01    4.92618e-06

           Step           Time
        5480000    10960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19051e+04    6.05597e+04    4.09016e+04    3.67127e+03   -9.57506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81048e+04    3.78851e+05    9.49044e+05   -5.81217e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09125e+04   -5.86148e+06    1.18547e+06   -4.67601e+06   -4.57256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13691e+02   -2.10820e+02   -2.15260e+01    4.93953e-06

           Step           Time
        5485000    10970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19660e+04    5.96293e+04    4.13023e+04    3.56621e+03   -9.75038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82788e+04    3.78896e+05    9.47961e+05   -5.80206e+04   -7.30299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11098e+04   -5.85805e+06    1.17758e+06   -4.68047e+06   -4.57240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11602e+02   -2.10089e+02   -1.69368e+01    4.87355e-06

           Step           Time
        5490000    10980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11203e+04    6.03092e+04    4.10306e+04    3.75576e+03   -9.47228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83690e+04    3.79004e+05    9.49284e+05   -5.81863e+04   -7.31017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10928e+04   -5.86386e+06    1.18290e+06   -4.68096e+06   -4.57235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.11289e+02    3.40140e+01    4.91704e-06

           Step           Time
        5495000    10990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16925e+04    6.01497e+04    4.08351e+04    3.53764e+03   -9.39437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80908e+04    3.78421e+05    9.45974e+05   -5.81567e+04   -7.30288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10663e+04   -5.86066e+06    1.18366e+06   -4.67700e+06   -4.57231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13212e+02   -2.11074e+02   -1.06662e+01    4.97082e-06

           Step           Time
        5500000    11000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17906e+04    6.09984e+04    4.11620e+04    3.47146e+03   -9.35401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80300e+04    3.78645e+05    9.46955e+05   -5.81199e+04   -7.30382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11189e+04   -5.85912e+06    1.18234e+06   -4.67678e+06   -4.57217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12862e+02   -2.10807e+02   -2.90575e+01    4.99554e-06

           Step           Time
        5505000    11010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14365e+04    6.09250e+04    4.09595e+04    3.70009e+03   -9.38893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81086e+04    3.78306e+05    9.52018e+05   -5.80882e+04   -7.31083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11246e+04   -5.86173e+06    1.18489e+06   -4.67684e+06   -4.57203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13538e+02   -2.10578e+02    3.69981e+01    5.02078e-06

           Step           Time
        5510000    11020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19545e+04    5.97896e+04    4.12847e+04    3.62969e+03   -9.32051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82272e+04    3.77796e+05    9.45935e+05   -5.81546e+04   -7.29926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11315e+04   -5.85699e+06    1.18294e+06   -4.67406e+06   -4.57196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.11059e+02   -9.39628e+00    4.93050e-06

           Step           Time
        5515000    11030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19118e+04    5.99261e+04    4.15263e+04    3.73368e+03   -9.67786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80917e+04    3.78422e+05    9.47590e+05   -5.81852e+04   -7.30961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10720e+04   -5.86520e+06    1.18412e+06   -4.68108e+06   -4.57184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13332e+02   -2.11281e+02   -2.76865e+01    4.86573e-06

           Step           Time
        5520000    11040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17342e+04    6.02575e+04    4.11105e+04    3.80765e+03   -9.30763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83827e+04    3.78120e+05    9.47655e+05   -5.82062e+04   -7.30724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08870e+04   -5.86280e+06    1.18096e+06   -4.68184e+06   -4.57167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.11434e+02    3.53723e+01    4.94824e-06

           Step           Time
        5525000    11050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14338e+04    6.02854e+04    4.08846e+04    3.60339e+03   -9.40167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84093e+04    3.78312e+05    9.41196e+05   -5.81660e+04   -7.29887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10394e+04   -5.86127e+06    1.18252e+06   -4.67876e+06   -4.57169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12908e+02   -2.11142e+02   -6.95454e+01    4.85784e-06

           Step           Time
        5530000    11060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18225e+04    5.96153e+04    4.10532e+04    3.74912e+03   -9.35744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80837e+04    3.78218e+05    9.47056e+05   -5.80925e+04   -7.30578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10494e+04   -5.86258e+06    1.18052e+06   -4.68207e+06   -4.57153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12379e+02   -2.10609e+02   -4.39884e+01    4.92840e-06

           Step           Time
        5535000    11070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15444e+04    5.98533e+04    4.15376e+04    3.91167e+03   -9.41482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83770e+04    3.77819e+05    9.51841e+05   -5.81822e+04   -7.30746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12153e+04   -5.85895e+06    1.18272e+06   -4.67624e+06   -4.57153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.11259e+02    5.44650e+01    4.97454e-06

           Step           Time
        5540000    11080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16289e+04    6.07368e+04    4.13333e+04    3.69675e+03   -9.46299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81188e+04    3.77886e+05    9.52118e+05   -5.80727e+04   -7.31427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10605e+04   -5.86523e+06    1.18029e+06   -4.68494e+06   -4.57138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12318e+02   -2.10466e+02   -3.70540e+01    4.91788e-06

           Step           Time
        5545000    11090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18733e+04    6.04449e+04    4.13916e+04    3.54619e+03   -9.49261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82768e+04    3.77457e+05    9.51245e+05   -5.81552e+04   -7.30979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09541e+04   -5.86225e+06    1.18487e+06   -4.67738e+06   -4.57140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13532e+02   -2.11063e+02    4.29638e+01    4.87115e-06

           Step           Time
        5550000    11100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18295e+04    6.09203e+04    4.10562e+04    3.64283e+03   -9.46844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79982e+04    3.77947e+05    9.45518e+05   -5.80912e+04   -7.30109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12193e+04   -5.85852e+06    1.18394e+06   -4.67458e+06   -4.57122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13285e+02   -2.10600e+02   -4.96122e+01    4.92083e-06

           Step           Time
        5555000    11110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14060e+04    5.97007e+04    4.11294e+04    3.69358e+03   -9.36361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82917e+04    3.78129e+05    9.47843e+05   -5.81184e+04   -7.30559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12644e+04   -5.86161e+06    1.18285e+06   -4.67876e+06   -4.57112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12997e+02   -2.10797e+02   -3.23316e+00    4.92033e-06

           Step           Time
        5560000    11120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17214e+04    6.05032e+04    4.14351e+04    3.73143e+03   -9.47672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82376e+04    3.77673e+05    9.46038e+05   -5.81269e+04   -7.30147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09859e+04   -5.85875e+06    1.18333e+06   -4.67542e+06   -4.57105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.10859e+02   -5.28484e+01    4.77198e-06

           Step           Time
        5565000    11130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11671e+04    6.04672e+04    4.11911e+04    3.67629e+03   -9.43098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81512e+04    3.78659e+05    9.48087e+05   -5.81800e+04   -7.30682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09181e+04   -5.86212e+06    1.18342e+06   -4.67870e+06   -4.57098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13148e+02   -2.11244e+02    2.84494e+01    4.79670e-06

           Step           Time
        5570000    11140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17835e+04    6.01679e+04    4.10761e+04    3.58997e+03   -9.38973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79752e+04    3.78051e+05    9.52177e+05   -5.81575e+04   -7.31048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10545e+04   -5.86215e+06    1.18044e+06   -4.68171e+06   -4.57076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.11080e+02    2.10735e+01    4.97043e-06

           Step           Time
        5575000    11150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16010e+04    6.03948e+04    4.09617e+04    3.68487e+03   -9.34540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81116e+04    3.77942e+05    9.44664e+05   -5.81933e+04   -7.30222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11375e+04   -5.86126e+06    1.18335e+06   -4.67790e+06   -4.57075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13130e+02   -2.11340e+02   -2.35386e+01    4.97995e-06

           Step           Time
        5580000    11160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14686e+04    6.05150e+04    4.11515e+04    3.90350e+03   -9.43833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85853e+04    3.78575e+05    9.48874e+05   -5.81827e+04   -7.30517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10416e+04   -5.85867e+06    1.18505e+06   -4.67362e+06   -4.57063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13580e+02   -2.11262e+02    5.19247e+01    4.92769e-06

           Step           Time
        5585000    11170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18235e+04    6.05657e+04    4.12339e+04    3.66754e+03   -9.57236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82803e+04    3.78980e+05    9.49381e+05   -5.82754e+04   -7.30655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13195e+04   -5.85914e+06    1.18521e+06   -4.67394e+06   -4.57052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13621e+02   -2.11936e+02    3.35493e+01    4.87586e-06

           Step           Time
        5590000    11180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19275e+04    6.08153e+04    4.15347e+04    3.68291e+03   -9.47498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81830e+04    3.78710e+05    9.49031e+05   -5.81236e+04   -7.30117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10088e+04   -5.85387e+06    1.18517e+06   -4.66870e+06   -4.57048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13612e+02   -2.10835e+02    3.03929e+01    4.95268e-06

           Step           Time
        5595000    11190.00000

Writing checkpoint, step 5595000 at Tue Sep 10 06:20:34 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20370e+04    6.02363e+04    4.11311e+04    3.81259e+03   -9.32751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82156e+04    3.78047e+05    9.45519e+05   -5.81084e+04   -7.29705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11407e+04   -5.85435e+06    1.18630e+06   -4.66805e+06   -4.57039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13910e+02   -2.10724e+02   -2.39871e+01    4.89241e-06

           Step           Time
        5600000    11200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16981e+04    6.00300e+04    4.11744e+04    3.58051e+03   -9.44712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83222e+04    3.79421e+05    9.47883e+05   -5.81750e+04   -7.31048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12746e+04   -5.86471e+06    1.18471e+06   -4.68001e+06   -4.57028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13488e+02   -2.11207e+02    8.59057e+00    4.95593e-06

           Step           Time
        5605000    11210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19066e+04    6.02785e+04    4.10619e+04    3.57392e+03   -9.51074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84610e+04    3.78044e+05    9.47044e+05   -5.81962e+04   -7.30726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08316e+04   -5.86377e+06    1.18313e+06   -4.68064e+06   -4.57026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.11361e+02    1.54782e+01    4.97461e-06

           Step           Time
        5610000    11220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14261e+04    6.01177e+04    4.14000e+04    3.57788e+03   -9.43186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82635e+04    3.77616e+05    9.45783e+05   -5.81164e+04   -7.30113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10060e+04   -5.85949e+06    1.17848e+06   -4.68101e+06   -4.57014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11840e+02   -2.10782e+02   -1.32631e+01    4.87237e-06

           Step           Time
        5615000    11230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14654e+04    6.02845e+04    4.14484e+04    3.67039e+03   -9.47920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83458e+04    3.78757e+05    9.50206e+05   -5.82323e+04   -7.31031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10219e+04   -5.86282e+06    1.18477e+06   -4.67805e+06   -4.57006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13505e+02   -2.11623e+02    3.99952e+01    4.98220e-06

           Step           Time
        5620000    11240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19135e+04    6.08317e+04    4.12001e+04    3.70851e+03   -9.21785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81316e+04    3.78031e+05    9.45582e+05   -5.81654e+04   -7.29756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09811e+04   -5.85456e+06    1.18204e+06   -4.67252e+06   -4.56993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12782e+02   -2.11137e+02   -6.21784e+00    4.92980e-06

           Step           Time
        5625000    11250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17841e+04    6.03581e+04    4.12390e+04    3.89942e+03   -9.51875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81542e+04    3.78058e+05    9.38820e+05   -5.80409e+04   -7.29134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13380e+04   -5.85525e+06    1.18298e+06   -4.67227e+06   -4.56985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.10236e+02   -1.11165e+02    4.90128e-06

           Step           Time
        5630000    11260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16456e+04    6.00727e+04    4.10994e+04    3.77476e+03   -9.59351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83627e+04    3.77993e+05    9.49508e+05   -5.81304e+04   -7.30657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09536e+04   -5.86089e+06    1.18199e+06   -4.67890e+06   -4.56987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12770e+02   -2.10883e+02    2.36298e+01    5.03684e-06

           Step           Time
        5635000    11270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16289e+04    6.01605e+04    4.11709e+04    3.75285e+03   -9.47388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83083e+04    3.78478e+05    9.48064e+05   -5.82067e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09037e+04   -5.85937e+06    1.18291e+06   -4.67646e+06   -4.56966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.11437e+02    4.32926e+01    4.88591e-06

           Step           Time
        5640000    11280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16412e+04    6.02630e+04    4.13751e+04    3.75397e+03   -9.45597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82589e+04    3.77961e+05    9.47151e+05   -5.81155e+04   -7.30411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08842e+04   -5.86039e+06    1.18264e+06   -4.67775e+06   -4.56953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.10776e+02   -1.46730e+01    4.87712e-06

           Step           Time
        5645000    11290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19772e+04    6.06725e+04    4.16120e+04    3.61992e+03   -9.55801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82543e+04    3.77213e+05    9.48397e+05   -5.80850e+04   -7.30285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09882e+04   -5.85776e+06    1.18545e+06   -4.67231e+06   -4.56951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13685e+02   -2.10555e+02   -1.61455e+01    4.88834e-06

           Step           Time
        5650000    11300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16109e+04    6.07501e+04    4.14457e+04    3.81444e+03   -9.43331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83705e+04    3.78501e+05    9.46217e+05   -5.81723e+04   -7.30476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10266e+04   -5.86063e+06    1.18354e+06   -4.67709e+06   -4.56944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13179e+02   -2.11187e+02   -2.45944e+01    4.99897e-06

           Step           Time
        5655000    11310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15724e+04    5.96294e+04    4.10809e+04    3.60422e+03   -9.56726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82653e+04    3.79062e+05    9.49380e+05   -5.81975e+04   -7.31002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06921e+04   -5.86450e+06    1.17966e+06   -4.68483e+06   -4.56925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12154e+02   -2.11370e+02    3.98894e+01    4.91584e-06

           Step           Time
        5660000    11320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17732e+04    6.02140e+04    4.10491e+04    3.55208e+03   -9.55528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81692e+04    3.77386e+05    9.49681e+05   -5.81592e+04   -7.30870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09042e+04   -5.86369e+06    1.18122e+06   -4.68247e+06   -4.56917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12566e+02   -2.11092e+02    9.78883e+00    4.95465e-06

           Step           Time
        5665000    11330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15638e+04    6.08179e+04    4.14614e+04    3.68561e+03   -9.56306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85130e+04    3.77602e+05    9.43896e+05   -5.81754e+04   -7.29891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08702e+04   -5.85824e+06    1.18233e+06   -4.67591e+06   -4.56914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.11210e+02    8.80775e-01    4.93536e-06

           Step           Time
        5670000    11340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13401e+04    6.10150e+04    4.14841e+04    3.72594e+03   -9.48871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82109e+04    3.78736e+05    9.49402e+05   -5.81972e+04   -7.30609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15451e+04   -5.85832e+06    1.18312e+06   -4.67519e+06   -4.56893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.11368e+02    6.96657e+01    4.87146e-06

           Step           Time
        5675000    11350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20605e+04    6.01162e+04    4.12044e+04    3.72780e+03   -9.62893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80638e+04    3.79459e+05    9.46551e+05   -5.81089e+04   -7.30583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09452e+04   -5.86144e+06    1.18165e+06   -4.67980e+06   -4.56890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.10728e+02   -7.31289e+01    5.08532e-06

           Step           Time
        5680000    11360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13932e+04    6.02663e+04    4.12924e+04    3.72883e+03   -9.39339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83376e+04    3.78213e+05    9.50050e+05   -5.81831e+04   -7.30698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08246e+04   -5.86045e+06    1.18124e+06   -4.67920e+06   -4.56876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12572e+02   -2.11266e+02    3.98064e+01    5.00445e-06

           Step           Time
        5685000    11370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20335e+04    6.01234e+04    4.11748e+04    3.58559e+03   -9.58440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82524e+04    3.78232e+05    9.50542e+05   -5.81214e+04   -7.30215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10289e+04   -5.85488e+06    1.18387e+06   -4.67101e+06   -4.56875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.10818e+02    5.66542e+01    4.94561e-06

           Step           Time
        5690000    11380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12929e+04    6.07499e+04    4.12636e+04    3.46255e+03   -9.47603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85558e+04    3.78380e+05    9.47230e+05   -5.80971e+04   -7.30238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09790e+04   -5.85804e+06    1.18589e+06   -4.67216e+06   -4.56871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13801e+02   -2.10642e+02    5.51931e+01    5.04411e-06

           Step           Time
        5695000    11390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19843e+04    5.99233e+04    4.12285e+04    3.68146e+03   -9.44879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79285e+04    3.78429e+05    9.44373e+05   -5.81490e+04   -7.30269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13027e+04   -5.86144e+06    1.17881e+06   -4.68263e+06   -4.56850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11927e+02   -2.11018e+02   -6.94310e+01    4.97982e-06

           Step           Time
        5700000    11400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19530e+04    6.04194e+04    4.11974e+04    3.76496e+03   -9.43953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82391e+04    3.78047e+05    9.44951e+05   -5.81170e+04   -7.29694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10159e+04   -5.85491e+06    1.18337e+06   -4.67154e+06   -4.56847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13134e+02   -2.10787e+02   -4.73237e+01    4.98607e-06

           Step           Time
        5705000    11410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18967e+04    6.00630e+04    4.13407e+04    3.63919e+03   -9.54418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83400e+04    3.78449e+05    9.49579e+05   -5.80585e+04   -7.30504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09754e+04   -5.85836e+06    1.18464e+06   -4.67372e+06   -4.56841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13470e+02   -2.10363e+02    3.40037e+01    5.03690e-06

           Step           Time
        5710000    11420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15392e+04    6.01014e+04    4.15827e+04    3.68978e+03   -9.55531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80298e+04    3.78046e+05    9.52093e+05   -5.80478e+04   -7.31044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09621e+04   -5.86200e+06    1.18518e+06   -4.67682e+06   -4.56843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13613e+02   -2.10286e+02   -3.43616e+00    4.88177e-06

           Step           Time
        5715000    11430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15547e+04    6.02570e+04    4.12468e+04    3.70632e+03   -9.46224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85799e+04    3.79191e+05    9.42685e+05   -5.81527e+04   -7.29810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09322e+04   -5.85756e+06    1.17934e+06   -4.67822e+06   -4.56823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12068e+02   -2.11045e+02   -2.76069e+01    5.01182e-06

           Step           Time
        5720000    11440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16978e+04    5.99298e+04    4.13129e+04    3.77230e+03   -9.43507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81394e+04    3.78472e+05    9.49668e+05   -5.81058e+04   -7.30952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09500e+04   -5.86312e+06    1.18036e+06   -4.68276e+06   -4.56814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12338e+02   -2.10706e+02    1.28236e+01    4.92978e-06

           Step           Time
        5725000    11450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18285e+04    5.98847e+04    4.13158e+04    3.66427e+03   -9.54529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84415e+04    3.77843e+05    9.47860e+05   -5.81617e+04   -7.30418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10742e+04   -5.85998e+06    1.18157e+06   -4.67841e+06   -4.56808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12659e+02   -2.11111e+02    1.26251e+01    4.91567e-06

           Step           Time
        5730000    11460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16991e+04    6.01367e+04    4.11368e+04    3.89295e+03   -9.50411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82716e+04    3.78258e+05    9.45133e+05   -5.81194e+04   -7.30278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09917e+04   -5.86088e+06    1.18377e+06   -4.67711e+06   -4.56805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.10804e+02   -3.72204e+01    4.96400e-06

           Step           Time
        5735000    11470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20432e+04    6.00347e+04    4.08406e+04    3.64519e+03   -9.33563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81793e+04    3.78270e+05    9.44226e+05   -5.81666e+04   -7.30069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07335e+04   -5.86022e+06    1.18400e+06   -4.67621e+06   -4.56798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13302e+02   -2.11146e+02   -7.01969e+01    4.94311e-06

           Step           Time
        5740000    11480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17298e+04    6.05775e+04    4.14326e+04    3.64602e+03   -9.49846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81960e+04    3.77963e+05    9.46274e+05   -5.80654e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11268e+04   -5.86077e+06    1.18142e+06   -4.67936e+06   -4.56781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12618e+02   -2.10413e+02   -4.96363e+01    4.94688e-06

           Step           Time
        5745000    11490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13025e+04    5.99921e+04    4.09377e+04    3.54669e+03   -9.36865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82554e+04    3.78628e+05    9.41187e+05   -5.81241e+04   -7.29668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11581e+04   -5.85916e+06    1.18173e+06   -4.67744e+06   -4.56784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12701e+02   -2.10838e+02   -8.02885e+01    4.98647e-06

           Step           Time
        5750000    11500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17447e+04    5.98644e+04    4.12585e+04    3.62718e+03   -9.64341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82608e+04    3.78415e+05    9.47225e+05   -5.80981e+04   -7.30668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10144e+04   -5.86301e+06    1.18006e+06   -4.68296e+06   -4.56769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12258e+02   -2.10650e+02   -4.15695e+01    5.02056e-06

           Step           Time
        5755000    11510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17484e+04    6.04087e+04    4.08841e+04    3.60262e+03   -9.43753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79305e+04    3.78392e+05    9.48201e+05   -5.81838e+04   -7.30626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13951e+04   -5.86132e+06    1.17831e+06   -4.68301e+06   -4.56756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11796e+02   -2.11271e+02   -3.74919e+01    4.92518e-06

           Step           Time
        5760000    11520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18567e+04    6.00161e+04    4.08910e+04    3.64909e+03   -9.54033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80436e+04    3.78888e+05    9.48872e+05   -5.81034e+04   -7.30769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11289e+04   -5.86199e+06    1.18293e+06   -4.67906e+06   -4.56756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13018e+02   -2.10688e+02    1.89782e+00    5.00604e-06

Writing checkpoint, step 5764100 at Tue Sep 10 06:35:34 2024


           Step           Time
        5765000    11530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15604e+04    6.03475e+04    4.13065e+04    3.66043e+03   -9.80583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83018e+04    3.78766e+05    9.43459e+05   -5.81310e+04   -7.30262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08742e+04   -5.86228e+06    1.18462e+06   -4.67766e+06   -4.56751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.10888e+02   -4.32170e+01    4.96991e-06

           Step           Time
        5770000    11540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16733e+04    6.01174e+04    4.11385e+04    3.70906e+03   -9.44035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80376e+04    3.78323e+05    9.46216e+05   -5.81827e+04   -7.30728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14381e+04   -5.86425e+06    1.18459e+06   -4.67966e+06   -4.56736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13457e+02   -2.11262e+02   -4.31647e+01    4.89941e-06

           Step           Time
        5775000    11550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16087e+04    6.06211e+04    4.12126e+04    3.65061e+03   -9.40058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82937e+04    3.78116e+05    9.46962e+05   -5.81829e+04   -7.30394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09532e+04   -5.86010e+06    1.18282e+06   -4.67729e+06   -4.56723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12988e+02   -2.11264e+02    7.14200e+00    4.90480e-06

           Step           Time
        5780000    11560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19091e+04    5.96200e+04    4.12903e+04    3.64003e+03   -9.57292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83929e+04    3.78764e+05    9.45645e+05   -5.81594e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12493e+04   -5.86258e+06    1.18079e+06   -4.68178e+06   -4.56714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12452e+02   -2.11094e+02   -3.44562e+01    4.91408e-06

           Step           Time
        5785000    11570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17355e+04    6.02649e+04    4.10623e+04    3.75752e+03   -9.50064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81355e+04    3.77849e+05    9.45979e+05   -5.81470e+04   -7.30245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09084e+04   -5.86041e+06    1.17952e+06   -4.68089e+06   -4.56711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12116e+02   -2.11004e+02   -3.48890e+01    4.84167e-06

           Step           Time
        5790000    11580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18734e+04    6.08428e+04    4.12071e+04    3.62965e+03   -9.32461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83469e+04    3.77464e+05    9.42496e+05   -5.82103e+04   -7.29497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08032e+04   -5.85584e+06    1.18422e+06   -4.67162e+06   -4.56697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.11463e+02   -8.11615e+00    4.89838e-06

           Step           Time
        5795000    11590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19457e+04    6.06810e+04    4.12664e+04    3.62769e+03   -9.39327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82125e+04    3.78312e+05    9.46376e+05   -5.81309e+04   -7.30458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06509e+04   -5.86103e+06    1.18410e+06   -4.67694e+06   -4.56688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13327e+02   -2.10887e+02   -3.34997e+01    4.88872e-06

           Step           Time
        5800000    11600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23373e+04    6.01144e+04    4.12610e+04    3.81079e+03   -9.49328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82014e+04    3.77905e+05    9.47258e+05   -5.80758e+04   -7.30087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11592e+04   -5.85639e+06    1.18405e+06   -4.67235e+06   -4.56678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13314e+02   -2.10488e+02   -3.88717e+01    4.85183e-06

           Step           Time
        5805000    11610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15691e+04    6.04799e+04    4.10478e+04    3.57924e+03   -9.30570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80415e+04    3.77646e+05    9.46035e+05   -5.81927e+04   -7.30337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15874e+04   -5.86089e+06    1.18265e+06   -4.67824e+06   -4.56675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12944e+02   -2.11335e+02   -2.34191e+01    4.98974e-06

           Step           Time
        5810000    11620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13334e+04    5.97168e+04    4.10762e+04    3.61882e+03   -9.36873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84150e+04    3.77948e+05    9.43698e+05   -5.82166e+04   -7.30417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07243e+04   -5.86522e+06    1.18311e+06   -4.68211e+06   -4.56674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.11508e+02   -3.88853e+01    4.93335e-06

           Step           Time
        5815000    11630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19669e+04    6.00401e+04    4.11119e+04    3.55223e+03   -9.41293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82498e+04    3.77172e+05    9.44879e+05   -5.81116e+04   -7.29897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12840e+04   -5.85824e+06    1.18007e+06   -4.67817e+06   -4.56663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12261e+02   -2.10748e+02   -4.31512e+01    4.97531e-06

           Step           Time
        5820000    11640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21162e+04    5.97776e+04    4.12162e+04    3.78754e+03   -9.31513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82255e+04    3.77899e+05    9.52453e+05   -5.81977e+04   -7.30668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09862e+04   -5.85774e+06    1.18473e+06   -4.67301e+06   -4.56654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13493e+02   -2.11372e+02    6.78361e+01    5.01497e-06

           Step           Time
        5825000    11650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16419e+04    6.13142e+04    4.11181e+04    3.72148e+03   -9.40394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80551e+04    3.78190e+05    9.49318e+05   -5.81830e+04   -7.30685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10679e+04   -5.86001e+06    1.18165e+06   -4.67836e+06   -4.56633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12681e+02   -2.11265e+02    3.87609e+00    4.96466e-06

           Step           Time
        5830000    11660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17691e+04    5.99303e+04    4.12867e+04    3.70948e+03   -9.33357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82142e+04    3.78191e+05    9.49280e+05   -5.81980e+04   -7.30592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10498e+04   -5.86002e+06    1.18446e+06   -4.67556e+06   -4.56635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13423e+02   -2.11374e+02    7.56064e+00    4.90970e-06

           Step           Time
        5835000    11670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15892e+04    6.05607e+04    4.11031e+04    3.67223e+03   -9.48289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82973e+04    3.78975e+05    9.47518e+05   -5.81164e+04   -7.29930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12442e+04   -5.85394e+06    1.18299e+06   -4.67095e+06   -4.56626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.10782e+02    2.82320e+01    4.96879e-06

           Step           Time
        5840000    11680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15949e+04    6.05524e+04    4.14190e+04    3.82239e+03   -9.38414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83401e+04    3.78169e+05    9.43398e+05   -5.80647e+04   -7.29798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13375e+04   -5.85680e+06    1.18380e+06   -4.67300e+06   -4.56615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13249e+02   -2.10408e+02   -4.56832e+01    4.95327e-06

           Step           Time
        5845000    11690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13816e+04    6.00269e+04    4.17142e+04    3.64381e+03   -9.70312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82996e+04    3.78620e+05    9.50809e+05   -5.81926e+04   -7.30878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10911e+04   -5.86109e+06    1.18370e+06   -4.67739e+06   -4.56608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13222e+02   -2.11334e+02    6.90305e+01    5.07205e-06

           Step           Time
        5850000    11700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16185e+04    6.02842e+04    4.11616e+04    3.67791e+03   -9.39638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82246e+04    3.78149e+05    9.47865e+05   -5.82094e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07192e+04   -5.86023e+06    1.18333e+06   -4.67689e+06   -4.56598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.11456e+02    3.28516e+00    4.95056e-06

           Step           Time
        5855000    11710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17356e+04    6.04270e+04    4.12949e+04    3.60215e+03   -9.46306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81839e+04    3.78493e+05    9.46514e+05   -5.81151e+04   -7.30326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11464e+04   -5.85944e+06    1.18458e+06   -4.67486e+06   -4.56596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.10773e+02   -1.47760e+01    4.95662e-06

           Step           Time
        5860000    11720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16389e+04    5.97100e+04    4.12177e+04    3.68864e+03   -9.40486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81544e+04    3.78000e+05    9.49110e+05   -5.81836e+04   -7.30492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08113e+04   -5.86018e+06    1.18374e+06   -4.67644e+06   -4.56584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13233e+02   -2.11269e+02    1.34277e+01    4.96298e-06

           Step           Time
        5865000    11730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11251e+04    6.02144e+04    4.16579e+04    3.71208e+03   -9.58469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84833e+04    3.77988e+05    9.48703e+05   -5.81466e+04   -7.30934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09078e+04   -5.86428e+06    1.18458e+06   -4.67970e+06   -4.56578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.11001e+02    2.71596e+01    4.95649e-06

           Step           Time
        5870000    11740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14798e+04    5.97936e+04    4.12762e+04    3.58693e+03   -9.49450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82212e+04    3.78831e+05    9.48674e+05   -5.81071e+04   -7.30770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08639e+04   -5.86258e+06    1.18163e+06   -4.68094e+06   -4.56568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12675e+02   -2.10715e+02   -1.22490e+01    5.03633e-06

           Step           Time
        5875000    11750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16957e+04    6.01630e+04    4.09452e+04    3.45465e+03   -9.68872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79899e+04    3.78345e+05    9.50688e+05   -5.81544e+04   -7.31045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10464e+04   -5.86396e+06    1.18328e+06   -4.68069e+06   -4.56568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.11058e+02   -1.97316e+01    4.95962e-06

           Step           Time
        5880000    11760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17429e+04    6.01268e+04    4.14519e+04    3.57598e+03   -9.50833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80565e+04    3.78573e+05    9.47877e+05   -5.81902e+04   -7.30621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08906e+04   -5.86162e+06    1.18487e+06   -4.67674e+06   -4.56554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13532e+02   -2.11317e+02    7.87065e+00    5.03455e-06

           Step           Time
        5885000    11770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15863e+04    6.01247e+04    4.13145e+04    3.74192e+03   -9.52090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83567e+04    3.79472e+05    9.46601e+05   -5.81521e+04   -7.30728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10718e+04   -5.86269e+06    1.18271e+06   -4.67998e+06   -4.56542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12959e+02   -2.11041e+02   -1.43599e+01    5.00679e-06

           Step           Time
        5890000    11780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18515e+04    6.00156e+04    4.11699e+04    3.56929e+03   -9.50649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83562e+04    3.78373e+05    9.47436e+05   -5.81844e+04   -7.31203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08267e+04   -5.86813e+06    1.18035e+06   -4.68778e+06   -4.56529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12335e+02   -2.11275e+02   -2.20960e+01    4.97653e-06

           Step           Time
        5895000    11790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16872e+04    6.05635e+04    4.11488e+04    3.64523e+03   -9.38925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80969e+04    3.79083e+05    9.48877e+05   -5.82149e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09410e+04   -5.85888e+06    1.18241e+06   -4.67648e+06   -4.56519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.11496e+02    1.92227e+01    4.99745e-06

           Step           Time
        5900000    11800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17243e+04    6.06711e+04    4.12380e+04    3.71839e+03   -9.47001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81984e+04    3.79398e+05    9.49383e+05   -5.81333e+04   -7.30573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10121e+04   -5.85799e+06    1.18632e+06   -4.67167e+06   -4.56513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13916e+02   -2.10904e+02    2.79624e+01    4.97714e-06

           Step           Time
        5905000    11810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19306e+04    5.99669e+04    4.12844e+04    3.70608e+03   -9.37599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86099e+04    3.78785e+05    9.48563e+05   -5.82084e+04   -7.30379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12495e+04   -5.85728e+06    1.18377e+06   -4.67351e+06   -4.56498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13241e+02   -2.11449e+02    5.60994e+01    5.07408e-06

           Step           Time
        5910000    11820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18267e+04    6.02764e+04    4.10090e+04    3.66943e+03   -9.44428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81938e+04    3.78976e+05    9.49503e+05   -5.81010e+04   -7.30236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11710e+04   -5.85527e+06    1.18343e+06   -4.67184e+06   -4.56498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13151e+02   -2.10671e+02    2.75403e+01    4.98625e-06

           Step           Time
        5915000    11830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18967e+04    6.05060e+04    4.11793e+04    3.70675e+03   -9.46004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80039e+04    3.79073e+05    9.47840e+05   -5.81449e+04   -7.30375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11909e+04   -5.85795e+06    1.18354e+06   -4.67442e+06   -4.56498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13179e+02   -2.10989e+02   -1.13315e+01    5.08699e-06

           Step           Time
        5920000    11840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19233e+04    6.08863e+04    4.10373e+04    3.71034e+03   -9.66885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83349e+04    3.79326e+05    9.50532e+05   -5.81506e+04   -7.30554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11309e+04   -5.85648e+06    1.18599e+06   -4.67049e+06   -4.56480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13828e+02   -2.11030e+02    8.10094e+01    5.10362e-06

           Step           Time
        5925000    11850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19657e+04    5.97388e+04    4.11272e+04    3.59670e+03   -9.38166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81559e+04    3.79122e+05    9.46806e+05   -5.80895e+04   -7.30466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08993e+04   -5.86072e+06    1.18224e+06   -4.67848e+06   -4.56480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12835e+02   -2.10587e+02   -1.43339e+01    4.97076e-06

           Step           Time
        5930000    11860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22470e+04    6.00952e+04    4.09769e+04    3.56891e+03   -9.46993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79942e+04    3.78364e+05    9.43526e+05   -5.81254e+04   -7.29993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07199e+04   -5.86003e+06    1.18035e+06   -4.67969e+06   -4.56462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12335e+02   -2.10847e+02   -9.31900e+01    5.01504e-06

Writing checkpoint, step 5933100 at Tue Sep 10 06:50:34 2024


           Step           Time
        5935000    11870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18730e+04    6.00201e+04    4.14450e+04    3.88581e+03   -9.43942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82343e+04    3.78616e+05    9.47175e+05   -5.81619e+04   -7.30512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08127e+04   -5.86066e+06    1.18078e+06   -4.67988e+06   -4.56448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12449e+02   -2.11112e+02   -1.23664e+01    5.05739e-06

           Step           Time
        5940000    11880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15597e+04    6.00995e+04    4.15813e+04    3.67828e+03   -9.38563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81994e+04    3.79222e+05    9.51270e+05   -5.82206e+04   -7.30866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09371e+04   -5.85972e+06    1.18261e+06   -4.67711e+06   -4.56440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12933e+02   -2.11538e+02    2.83418e+01    4.98699e-06

           Step           Time
        5945000    11890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18829e+04    6.04405e+04    4.14352e+04    3.63905e+03   -9.40189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82185e+04    3.77907e+05    9.49611e+05   -5.82258e+04   -7.30617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11732e+04   -5.85949e+06    1.18165e+06   -4.67784e+06   -4.56434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12678e+02   -2.11575e+02    1.80197e+01    5.02766e-06

           Step           Time
        5950000    11900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16530e+04    6.06657e+04    4.12964e+04    3.70290e+03   -9.54499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81694e+04    3.78432e+05    9.45883e+05   -5.80182e+04   -7.29792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12195e+04   -5.85446e+06    1.18163e+06   -4.67283e+06   -4.56431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12675e+02   -2.10072e+02   -1.94828e+01    5.03909e-06

           Step           Time
        5955000    11910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19456e+04    6.03675e+04    4.09046e+04    3.53718e+03   -9.49709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83559e+04    3.78593e+05    9.44524e+05   -5.81748e+04   -7.30778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05744e+04   -5.86665e+06    1.18439e+06   -4.68226e+06   -4.56420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.11205e+02   -6.92720e+01    5.03659e-06

           Step           Time
        5960000    11920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18816e+04    6.03267e+04    4.12798e+04    3.81989e+03   -9.59682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82637e+04    3.78711e+05    9.47769e+05   -5.82188e+04   -7.30208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11124e+04   -5.85673e+06    1.18223e+06   -4.67449e+06   -4.56409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12834e+02   -2.11525e+02    3.40611e+01    5.01479e-06

           Step           Time
        5965000    11930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15680e+04    6.04597e+04    4.11041e+04    3.63452e+03   -9.56427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84074e+04    3.78610e+05    9.49873e+05   -5.81428e+04   -7.30650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14158e+04   -5.85913e+06    1.18264e+06   -4.67649e+06   -4.56413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.10973e+02    6.40331e+01    5.07161e-06

           Step           Time
        5970000    11940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14582e+04    5.97843e+04    4.12958e+04    3.68405e+03   -9.55301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81268e+04    3.78317e+05    9.46536e+05   -5.81488e+04   -7.30303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10235e+04   -5.86051e+06    1.18203e+06   -4.67848e+06   -4.56398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12781e+02   -2.11017e+02   -4.61072e+01    5.02594e-06

           Step           Time
        5975000    11950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19013e+04    5.91690e+04    4.08547e+04    3.63499e+03   -9.56607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84482e+04    3.78016e+05    9.51774e+05   -5.81770e+04   -7.31223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14000e+04   -5.86478e+06    1.18189e+06   -4.68289e+06   -4.56391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12742e+02   -2.11222e+02    5.73678e+01    5.04932e-06

           Step           Time
        5980000    11960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17503e+04    6.03053e+04    4.15048e+04    3.55801e+03   -9.47939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82322e+04    3.77608e+05    9.49371e+05   -5.80816e+04   -7.30335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08788e+04   -5.85770e+06    1.18136e+06   -4.67633e+06   -4.56377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.10530e+02    2.28050e+01    4.93482e-06

           Step           Time
        5985000    11970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17128e+04    5.97441e+04    4.16195e+04    3.73277e+03   -9.66990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82451e+04    3.77585e+05    9.48556e+05   -5.81728e+04   -7.30403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08651e+04   -5.85982e+06    1.18102e+06   -4.67879e+06   -4.56376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12513e+02   -2.11191e+02    2.65816e+01    4.99309e-06

           Step           Time
        5990000    11980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16733e+04    6.06016e+04    4.11463e+04    3.80425e+03   -9.52381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82215e+04    3.77978e+05    9.48419e+05   -5.81065e+04   -7.30574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08966e+04   -5.86063e+06    1.18474e+06   -4.67588e+06   -4.56369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13497e+02   -2.10711e+02    8.46230e-01    5.02251e-06

           Step           Time
        5995000    11990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12173e+04    6.06521e+04    4.10901e+04    3.77893e+03   -9.49804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84530e+04    3.78445e+05    9.47038e+05   -5.81142e+04   -7.30094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13590e+04   -5.85652e+06    1.18334e+06   -4.67318e+06   -4.56356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.10766e+02    1.95442e+01    4.99990e-06

           Step           Time
        6000000    12000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18534e+04    6.05065e+04    4.13553e+04    3.69955e+03   -9.55029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82070e+04    3.77605e+05    9.49833e+05   -5.81911e+04   -7.30876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10656e+04   -5.86237e+06    1.18178e+06   -4.68060e+06   -4.56345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12713e+02   -2.11324e+02    4.50097e+01    5.05921e-06

           Step           Time
        6005000    12010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16090e+04    6.08069e+04    4.11873e+04    3.66556e+03   -9.42831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81714e+04    3.77820e+05    9.44370e+05   -5.81801e+04   -7.29690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09221e+04   -5.85596e+06    1.18491e+06   -4.67105e+06   -4.56339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13541e+02   -2.11244e+02    1.99487e+01    4.94468e-06

           Step           Time
        6010000    12020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16587e+04    6.09069e+04    4.11324e+04    3.60921e+03   -9.42940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82254e+04    3.78284e+05    9.45443e+05   -5.82090e+04   -7.30318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09566e+04   -5.86060e+06    1.18628e+06   -4.67432e+06   -4.56329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13904e+02   -2.11454e+02   -2.79992e+01    4.98697e-06

           Step           Time
        6015000    12030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16109e+04    5.98552e+04    4.09055e+04    3.59134e+03   -9.65120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80848e+04    3.78658e+05    9.50267e+05   -5.81659e+04   -7.30738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11873e+04   -5.86104e+06    1.17969e+06   -4.68135e+06   -4.56320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12161e+02   -2.11141e+02    1.71044e+01    5.04142e-06

           Step           Time
        6020000    12040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14704e+04    6.02739e+04    4.11708e+04    3.73270e+03   -9.40487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81930e+04    3.79126e+05    9.48834e+05   -5.81605e+04   -7.31016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10589e+04   -5.86387e+06    1.18259e+06   -4.68128e+06   -4.56312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12928e+02   -2.11102e+02   -1.70515e+01    4.92909e-06

           Step           Time
        6025000    12050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17144e+04    6.01390e+04    4.13282e+04    3.67410e+03   -9.47776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82335e+04    3.78667e+05    9.47232e+05   -5.80771e+04   -7.30319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12230e+04   -5.85853e+06    1.18272e+06   -4.67581e+06   -4.56300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.10498e+02   -3.12325e+01    5.01670e-06

           Step           Time
        6030000    12060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15906e+04    6.02940e+04    4.11683e+04    3.70224e+03   -9.55553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83511e+04    3.78039e+05    9.46962e+05   -5.80798e+04   -7.30007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10734e+04   -5.85652e+06    1.18148e+06   -4.67504e+06   -4.56301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.10517e+02   -3.60809e+01    4.98170e-06

           Step           Time
        6035000    12070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19936e+04    6.02088e+04    4.09403e+04    3.72668e+03   -9.33866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82807e+04    3.77982e+05    9.47263e+05   -5.82103e+04   -7.30550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07207e+04   -5.86193e+06    1.18514e+06   -4.67679e+06   -4.56290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13603e+02   -2.11463e+02   -6.32846e+00    5.13520e-06

           Step           Time
        6040000    12080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14029e+04    5.99548e+04    4.11370e+04    3.71594e+03   -9.59086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82921e+04    3.78521e+05    9.51893e+05   -5.81641e+04   -7.31480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09631e+04   -5.86667e+06    1.18294e+06   -4.68373e+06   -4.56284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.11128e+02    1.25856e+01    5.00758e-06

           Step           Time
        6045000    12090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15447e+04    6.00783e+04    4.12110e+04    3.61197e+03   -9.34164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83052e+04    3.78720e+05    9.50186e+05   -5.82449e+04   -7.31103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10469e+04   -5.86391e+06    1.18536e+06   -4.67855e+06   -4.56269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13662e+02   -2.11714e+02    7.35042e+01    5.02724e-06

           Step           Time
        6050000    12100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19766e+04    6.05420e+04    4.11644e+04    3.56931e+03   -9.48085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82111e+04    3.78471e+05    9.43386e+05   -5.80884e+04   -7.29615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11550e+04   -5.85524e+06    1.17922e+06   -4.67602e+06   -4.56257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12036e+02   -2.10579e+02   -3.12355e+01    5.04030e-06

           Step           Time
        6055000    12110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20549e+04    6.06755e+04    4.14550e+04    3.64175e+03   -9.60301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83074e+04    3.77430e+05    9.48112e+05   -5.81082e+04   -7.30372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12560e+04   -5.85850e+06    1.18488e+06   -4.67362e+06   -4.56254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13534e+02   -2.10723e+02   -1.43580e+00    5.14336e-06

           Step           Time
        6060000    12120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18889e+04    6.05767e+04    4.09947e+04    3.71594e+03   -9.50770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80748e+04    3.77457e+05    9.41214e+05   -5.81349e+04   -7.29471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09608e+04   -5.85747e+06    1.18134e+06   -4.67612e+06   -4.56250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.10916e+02   -9.14702e+01    5.13978e-06

           Step           Time
        6065000    12130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16958e+04    5.96407e+04    4.14610e+04    3.74324e+03   -9.55681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81129e+04    3.79022e+05    9.46383e+05   -5.82102e+04   -7.30649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11163e+04   -5.86308e+06    1.18260e+06   -4.68048e+06   -4.56235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.11462e+02   -2.59607e+01    5.00024e-06

           Step           Time
        6070000    12140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16547e+04    6.00473e+04    4.13242e+04    3.67762e+03   -9.64670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81777e+04    3.78521e+05    9.50607e+05   -5.81214e+04   -7.30636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11102e+04   -5.85901e+06    1.18220e+06   -4.67681e+06   -4.56223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12826e+02   -2.10818e+02    2.94595e+01    5.09448e-06

           Step           Time
        6075000    12150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17968e+04    5.94971e+04    4.10401e+04    3.69252e+03   -9.54407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83475e+04    3.78626e+05    9.46739e+05   -5.81416e+04   -7.30747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09192e+04   -5.86450e+06    1.18164e+06   -4.68286e+06   -4.56221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.10965e+02    1.78285e+01    5.07208e-06

           Step           Time
        6080000    12160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15731e+04    5.97283e+04    4.12180e+04    3.65769e+03   -9.42758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82048e+04    3.78609e+05    9.46860e+05   -5.82058e+04   -7.30383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12357e+04   -5.86037e+06    1.18138e+06   -4.67899e+06   -4.56210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12608e+02   -2.11431e+02    3.34716e+01    5.06715e-06

           Step           Time
        6085000    12170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16592e+04    6.05517e+04    4.15277e+04    3.66752e+03   -9.55429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83023e+04    3.78479e+05    9.42266e+05   -5.81136e+04   -7.29512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11800e+04   -5.85515e+06    1.18600e+06   -4.66915e+06   -4.56206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13830e+02   -2.10762e+02   -2.90103e+01    5.04941e-06

           Step           Time
        6090000    12180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19543e+04    6.05431e+04    4.10501e+04    3.74110e+03   -9.49554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81153e+04    3.78225e+05    9.49058e+05   -5.82182e+04   -7.30860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11198e+04   -5.86251e+06    1.18512e+06   -4.67739e+06   -4.56196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13597e+02   -2.11520e+02    3.08819e+01    5.05454e-06

           Step           Time
        6095000    12190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20488e+04    5.94780e+04    4.12068e+04    3.75474e+03   -9.38200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83519e+04    3.78294e+05    9.48738e+05   -5.81774e+04   -7.30511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12684e+04   -5.85952e+06    1.18302e+06   -4.67650e+06   -4.56186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13043e+02   -2.11224e+02    2.01995e+01    5.00140e-06

Writing checkpoint, step 6099500 at Tue Sep 10 07:05:34 2024


           Step           Time
        6100000    12200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19392e+04    6.00771e+04    4.11888e+04    3.58576e+03   -9.54826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83289e+04    3.78344e+05    9.46216e+05   -5.82117e+04   -7.30506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12169e+04   -5.86193e+06    1.17970e+06   -4.68223e+06   -4.56165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12163e+02   -2.11473e+02   -3.37199e+00    4.83887e-06

           Step           Time
        6105000    12210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14146e+04    6.03184e+04    4.11736e+04    3.66269e+03   -9.58191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81183e+04    3.78378e+05    9.54072e+05   -5.81927e+04   -7.31452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08981e+04   -5.86426e+06    1.18350e+06   -4.68075e+06   -4.56155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13170e+02   -2.11336e+02    8.16199e+01    4.91563e-06

           Step           Time
        6110000    12220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12826e+04    6.08917e+04    4.09038e+04    3.63030e+03   -9.34736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84806e+04    3.79020e+05    9.49115e+05   -5.81882e+04   -7.30817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07663e+04   -5.86162e+06    1.18230e+06   -4.67932e+06   -4.56145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12851e+02   -2.11303e+02    5.03817e+01    4.95556e-06

           Step           Time
        6115000    12230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20354e+04    6.01875e+04    4.10809e+04    3.61076e+03   -9.32133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81149e+04    3.78216e+05    9.48602e+05   -5.81598e+04   -7.30630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10914e+04   -5.86085e+06    1.18094e+06   -4.67990e+06   -4.56140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12492e+02   -2.11097e+02    1.59920e+01    4.96523e-06

           Step           Time
        6120000    12240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14035e+04    6.03998e+04    4.13372e+04    3.73741e+03   -9.47796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83024e+04    3.78337e+05    9.47840e+05   -5.82076e+04   -7.30607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10185e+04   -5.86138e+06    1.18443e+06   -4.67695e+06   -4.56134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13415e+02   -2.11443e+02    1.04987e+01    5.01225e-06

           Step           Time
        6125000    12250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17084e+04    6.00238e+04    4.14481e+04    3.68512e+03   -9.34516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81572e+04    3.79740e+05    9.47261e+05   -5.80610e+04   -7.30508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11701e+04   -5.85929e+06    1.18276e+06   -4.67652e+06   -4.56124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.10381e+02   -2.33052e+01    4.94214e-06

           Step           Time
        6130000    12260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14439e+04    6.06111e+04    4.10666e+04    3.61536e+03   -9.36850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83866e+04    3.79045e+05    9.45469e+05   -5.80929e+04   -7.29854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12512e+04   -5.85511e+06    1.18416e+06   -4.67095e+06   -4.56118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.10612e+02   -1.56866e+01    5.05410e-06

           Step           Time
        6135000    12270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13827e+04    5.96461e+04    4.14279e+04    3.65729e+03   -9.37869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84908e+04    3.79185e+05    9.54340e+05   -5.81700e+04   -7.31298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06884e+04   -5.86171e+06    1.18398e+06   -4.67773e+06   -4.56113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13295e+02   -2.11171e+02    8.91130e+01    5.04734e-06

           Step           Time
        6140000    12280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17028e+04    6.03075e+04    4.09535e+04    3.78153e+03   -9.41462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82286e+04    3.78584e+05    9.45957e+05   -5.80891e+04   -7.30010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14080e+04   -5.85668e+06    1.18243e+06   -4.67425e+06   -4.56098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12886e+02   -2.10584e+02   -4.53304e+01    5.05483e-06

           Step           Time
        6145000    12290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14985e+04    6.02508e+04    4.10655e+04    3.67835e+03   -9.46543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81804e+04    3.77887e+05    9.48318e+05   -5.81607e+04   -7.30474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12640e+04   -5.86023e+06    1.18243e+06   -4.67779e+06   -4.56093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12886e+02   -2.11103e+02    2.39994e+01    5.01353e-06

           Step           Time
        6150000    12300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17263e+04    6.04166e+04    4.13057e+04    3.78207e+03   -9.41420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79552e+04    3.78233e+05    9.48568e+05   -5.81585e+04   -7.30357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14545e+04   -5.85770e+06    1.18077e+06   -4.67693e+06   -4.56079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12447e+02   -2.11087e+02    2.36869e+01    5.01401e-06

           Step           Time
        6155000    12310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18356e+04    6.00091e+04    4.12015e+04    3.81830e+03   -9.30289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82435e+04    3.78739e+05    9.47914e+05   -5.81416e+04   -7.30666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10726e+04   -5.86127e+06    1.18145e+06   -4.67982e+06   -4.56071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.10965e+02   -1.04342e+00    5.05072e-06

           Step           Time
        6160000    12320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14067e+04    6.03202e+04    4.12043e+04    3.64677e+03   -9.44381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82874e+04    3.78362e+05    9.49982e+05   -5.81111e+04   -7.31008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09947e+04   -5.86343e+06    1.18118e+06   -4.68225e+06   -4.56056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12555e+02   -2.10744e+02    2.97574e+00    5.03050e-06

           Step           Time
        6165000    12330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13685e+04    6.07087e+04    4.11171e+04    3.68961e+03   -9.32366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82484e+04    3.77809e+05    9.48250e+05   -5.81571e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07595e+04   -5.86093e+06    1.18502e+06   -4.67591e+06   -4.56051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13572e+02   -2.11077e+02    1.84037e+01    5.00607e-06

           Step           Time
        6170000    12340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12054e+04    5.98867e+04    4.13705e+04    3.64287e+03   -9.38288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84116e+04    3.78538e+05    9.46632e+05   -5.81042e+04   -7.30304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08877e+04   -5.85996e+06    1.18234e+06   -4.67762e+06   -4.56049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12861e+02   -2.10694e+02   -1.00742e+01    5.08025e-06

           Step           Time
        6175000    12350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18828e+04    6.00037e+04    4.11821e+04    3.81024e+03   -9.42242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81674e+04    3.78087e+05    9.50441e+05   -5.81494e+04   -7.30321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11105e+04   -5.85610e+06    1.18095e+06   -4.67515e+06   -4.56031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12495e+02   -2.11021e+02    2.45685e+01    5.08564e-06

           Step           Time
        6180000    12360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17198e+04    6.06865e+04    4.10671e+04    3.77407e+03   -9.19880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82676e+04    3.78535e+05    9.50200e+05   -5.82002e+04   -7.30773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11143e+04   -5.85976e+06    1.18309e+06   -4.67668e+06   -4.56016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.11390e+02    6.43151e+01    4.96214e-06

           Step           Time
        6185000    12370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19545e+04    6.01804e+04    4.12933e+04    3.73185e+03   -9.34252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80870e+04    3.78148e+05    9.50308e+05   -5.81062e+04   -7.30446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10238e+04   -5.85718e+06    1.18305e+06   -4.67413e+06   -4.56024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.10708e+02    1.27943e+01    5.00827e-06

           Step           Time
        6190000    12380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19378e+04    6.02499e+04    4.12963e+04    3.70727e+03   -9.37317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83360e+04    3.78925e+05    9.49711e+05   -5.81584e+04   -7.30872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07711e+04   -5.86132e+06    1.18469e+06   -4.67663e+06   -4.55999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13483e+02   -2.11087e+02    3.69883e+01    5.05187e-06

           Step           Time
        6195000    12390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12857e+04    5.99968e+04    4.10461e+04    3.73658e+03   -9.21061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81913e+04    3.77106e+05    9.46358e+05   -5.81391e+04   -7.30450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11451e+04   -5.86299e+06    1.18098e+06   -4.68201e+06   -4.56001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12502e+02   -2.10946e+02    3.96520e+00    5.07653e-06

           Step           Time
        6200000    12400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13151e+04    6.04886e+04    4.11831e+04    3.75917e+03   -9.44874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82676e+04    3.78350e+05    9.43767e+05   -5.81175e+04   -7.29811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12655e+04   -5.85728e+06    1.18290e+06   -4.67438e+06   -4.56000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.10790e+02   -3.50181e+01    5.03920e-06

           Step           Time
        6205000    12410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20198e+04    5.97902e+04    4.11861e+04    3.69230e+03   -9.46047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83869e+04    3.77386e+05    9.47309e+05   -5.81393e+04   -7.30567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14922e+04   -5.86201e+06    1.18351e+06   -4.67850e+06   -4.55978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13172e+02   -2.10948e+02    2.44160e+01    5.06484e-06

           Step           Time
        6210000    12420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14388e+04    6.04385e+04    4.16794e+04    3.70314e+03   -9.61816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84310e+04    3.77355e+05    9.50609e+05   -5.81663e+04   -7.30668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09215e+04   -5.85989e+06    1.18133e+06   -4.67856e+06   -4.55975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12596e+02   -2.11144e+02    5.82622e+01    5.08329e-06

           Step           Time
        6215000    12430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21445e+04    6.00816e+04    4.09934e+04    3.79003e+03   -9.55518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83243e+04    3.78307e+05    9.44286e+05   -5.81531e+04   -7.29683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11088e+04   -5.85550e+06    1.18544e+06   -4.67007e+06   -4.55967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13681e+02   -2.11048e+02    3.64167e+00    5.00809e-06

           Step           Time
        6220000    12440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10169e+04    6.00380e+04    4.13748e+04    3.64999e+03   -9.76732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81546e+04    3.79784e+05    9.44107e+05   -5.82198e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05195e+04   -5.86477e+06    1.18214e+06   -4.68263e+06   -4.55963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12809e+02   -2.11532e+02   -1.48632e+01    4.99905e-06

           Step           Time
        6225000    12450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14270e+04    5.99367e+04    4.09838e+04    3.62404e+03   -9.51430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81633e+04    3.78294e+05    9.46154e+05   -5.81116e+04   -7.30642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10305e+04   -5.86443e+06    1.17892e+06   -4.68551e+06   -4.55949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11957e+02   -2.10747e+02   -4.40020e+01    4.98614e-06

           Step           Time
        6230000    12460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18051e+04    5.96999e+04    4.16151e+04    3.75257e+03   -9.57957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81345e+04    3.79368e+05    9.45089e+05   -5.82361e+04   -7.29996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13059e+04   -5.85700e+06    1.18234e+06   -4.67466e+06   -4.55934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.11650e+02   -3.73647e+01    5.12600e-06

           Step           Time
        6235000    12470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14966e+04    6.07936e+04    4.09934e+04    3.55427e+03   -9.44805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84121e+04    3.78596e+05    9.51097e+05   -5.81412e+04   -7.30908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10565e+04   -5.86067e+06    1.18283e+06   -4.67784e+06   -4.55922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12992e+02   -2.10962e+02    4.32986e+01    5.03014e-06

           Step           Time
        6240000    12480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16373e+04    5.94807e+04    4.11299e+04    3.66498e+03   -9.44630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82760e+04    3.78862e+05    9.43804e+05   -5.81551e+04   -7.30382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07299e+04   -5.86384e+06    1.17876e+06   -4.68507e+06   -4.55923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11915e+02   -2.11063e+02   -3.62337e+01    5.05076e-06

           Step           Time
        6245000    12490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16562e+04    5.96366e+04    4.10680e+04    3.64435e+03   -9.48480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81748e+04    3.79119e+05    9.53058e+05   -5.82160e+04   -7.31703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12442e+04   -5.86713e+06    1.18016e+06   -4.68697e+06   -4.55917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12285e+02   -2.11505e+02    2.25668e+01    5.05627e-06

           Step           Time
        6250000    12500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15946e+04    6.01360e+04    4.13134e+04    3.69199e+03   -9.43984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82369e+04    3.78775e+05    9.45569e+05   -5.82137e+04   -7.30229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08427e+04   -5.85978e+06    1.18240e+06   -4.67738e+06   -4.55899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.11488e+02    1.96696e+00    5.06270e-06

           Step           Time
        6255000    12510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14327e+04    5.91865e+04    4.10478e+04    3.71341e+03   -9.39789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82321e+04    3.77991e+05    9.50998e+05   -5.81717e+04   -7.31200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09274e+04   -5.86605e+06    1.18333e+06   -4.68272e+06   -4.55900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.11183e+02    3.04373e+01    4.99105e-06

           Step           Time
        6260000    12520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14209e+04    5.99657e+04    4.12272e+04    3.74595e+03   -9.44369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81106e+04    3.79003e+05    9.48829e+05   -5.81113e+04   -7.30576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11880e+04   -5.85982e+06    1.18284e+06   -4.67698e+06   -4.55885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12996e+02   -2.10746e+02   -8.43660e-01    5.03277e-06

           Step           Time
        6265000    12530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15273e+04    5.99760e+04    4.10804e+04    3.74145e+03   -9.37349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83359e+04    3.78595e+05    9.46526e+05   -5.81507e+04   -7.30218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14946e+04   -5.85842e+06    1.18311e+06   -4.67531e+06   -4.55876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13067e+02   -2.11031e+02    7.71217e+00    5.06838e-06

Writing checkpoint, step 6268400 at Tue Sep 10 07:20:34 2024


           Step           Time
        6270000    12540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14992e+04    5.98885e+04    4.10916e+04    3.67597e+03   -9.33363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85324e+04    3.79064e+05    9.49697e+05   -5.81659e+04   -7.30465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09107e+04   -5.85779e+06    1.18512e+06   -4.67267e+06   -4.55869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13598e+02   -2.11141e+02    9.32640e+01    5.08843e-06

           Step           Time
        6275000    12550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17072e+04    6.00871e+04    4.09031e+04    3.67487e+03   -9.38288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82138e+04    3.77508e+05    9.45053e+05   -5.82047e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08868e+04   -5.86458e+06    1.18163e+06   -4.68295e+06   -4.55861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12675e+02   -2.11423e+02   -5.28193e+01    5.05751e-06

           Step           Time
        6280000    12560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20280e+04    5.98200e+04    4.09238e+04    3.68146e+03   -9.56118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83697e+04    3.78548e+05    9.49123e+05   -5.81419e+04   -7.30801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09321e+04   -5.86228e+06    1.18377e+06   -4.67852e+06   -4.55846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.10967e+02    2.67187e+01    5.07262e-06

           Step           Time
        6285000    12570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18564e+04    5.99160e+04    4.10248e+04    3.67501e+03   -9.58670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83232e+04    3.78460e+05    9.52154e+05   -5.81577e+04   -7.31164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13509e+04   -5.86262e+06    1.18478e+06   -4.67784e+06   -4.55840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13508e+02   -2.11081e+02    4.77283e+01    5.01561e-06

           Step           Time
        6290000    12580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16599e+04    6.02944e+04    4.13156e+04    3.84646e+03   -9.63308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82954e+04    3.78387e+05    9.48399e+05   -5.81490e+04   -7.30688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11161e+04   -5.86134e+06    1.17990e+06   -4.68144e+06   -4.55828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12217e+02   -2.11019e+02   -1.81122e+01    5.02711e-06

           Step           Time
        6295000    12590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15139e+04    6.08920e+04    4.10751e+04    3.71297e+03   -9.37883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81599e+04    3.77498e+05    9.43251e+05   -5.81182e+04   -7.29903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11075e+04   -5.85931e+06    1.18583e+06   -4.67349e+06   -4.55826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13784e+02   -2.10796e+02   -2.61064e+01    5.10237e-06

           Step           Time
        6300000    12600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15372e+04    6.00840e+04    4.11940e+04    3.76383e+03   -9.52446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83825e+04    3.78652e+05    9.49401e+05   -5.81193e+04   -7.30701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11424e+04   -5.86050e+06    1.18686e+06   -4.67364e+06   -4.55820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14058e+02   -2.10803e+02    2.03052e+01    5.06336e-06

           Step           Time
        6305000    12610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18278e+04    6.01922e+04    4.11196e+04    3.63759e+03   -9.63888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82576e+04    3.77920e+05    9.46772e+05   -5.81440e+04   -7.30415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07320e+04   -5.86147e+06    1.18120e+06   -4.68027e+06   -4.55807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.10982e+02    4.07736e+00    4.99350e-06

           Step           Time
        6310000    12620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19606e+04    6.04888e+04    4.13894e+04    3.69922e+03   -9.45955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80815e+04    3.78284e+05    9.53215e+05   -5.81412e+04   -7.30596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14309e+04   -5.85501e+06    1.18375e+06   -4.67126e+06   -4.55797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13235e+02   -2.10962e+02    7.87577e+01    5.11358e-06

           Step           Time
        6315000    12630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17308e+04    6.06032e+04    4.10004e+04    3.56160e+03   -9.47290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81070e+04    3.78687e+05    9.46655e+05   -5.81567e+04   -7.30283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10950e+04   -5.85902e+06    1.18499e+06   -4.67403e+06   -4.55790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13563e+02   -2.11074e+02   -1.83250e+01    5.07767e-06

           Step           Time
        6320000    12640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16942e+04    6.01979e+04    4.11123e+04    3.51741e+03   -9.39379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82690e+04    3.78817e+05    9.47340e+05   -5.81388e+04   -7.30844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10591e+04   -5.86397e+06    1.18302e+06   -4.68095e+06   -4.55779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13042e+02   -2.10945e+02   -5.10457e+01    5.02539e-06

           Step           Time
        6325000    12650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18638e+04    5.96205e+04    4.08877e+04    3.59922e+03   -9.40767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82628e+04    3.78276e+05    9.47768e+05   -5.81772e+04   -7.30742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06650e+04   -5.86406e+06    1.18407e+06   -4.67999e+06   -4.55777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13320e+02   -2.11223e+02   -8.00043e-01    4.99630e-06

           Step           Time
        6330000    12660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15098e+04    6.07244e+04    4.14682e+04    3.65201e+03   -9.57098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82642e+04    3.77933e+05    9.46696e+05   -5.81760e+04   -7.30509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08216e+04   -5.86176e+06    1.18288e+06   -4.67889e+06   -4.55763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13004e+02   -2.11214e+02   -1.23406e+01    5.07296e-06

           Step           Time
        6335000    12670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10571e+04    6.07396e+04    4.13791e+04    3.74140e+03   -9.53928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82399e+04    3.78589e+05    9.49468e+05   -5.80969e+04   -7.30918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10620e+04   -5.86254e+06    1.18566e+06   -4.67689e+06   -4.55757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13739e+02   -2.10641e+02    2.98423e+01    5.11923e-06

           Step           Time
        6340000    12680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16663e+04    6.02822e+04    4.13173e+04    3.72062e+03   -9.53219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84290e+04    3.77996e+05    9.46976e+05   -5.81671e+04   -7.30439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09582e+04   -5.86074e+06    1.18150e+06   -4.67924e+06   -4.55745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12641e+02   -2.11150e+02    1.12300e+01    5.12770e-06

           Step           Time
        6345000    12690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17647e+04    6.05276e+04    4.08336e+04    3.50542e+03   -9.56345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82091e+04    3.77787e+05    9.47970e+05   -5.81395e+04   -7.30182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11071e+04   -5.85782e+06    1.18156e+06   -4.67626e+06   -4.55731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12656e+02   -2.10950e+02    6.27336e+00    4.97384e-06

           Step           Time
        6350000    12700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21831e+04    6.04348e+04    4.12051e+04    3.60043e+03   -9.43632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81926e+04    3.77347e+05    9.47981e+05   -5.81345e+04   -7.30251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11071e+04   -5.85803e+06    1.18325e+06   -4.67478e+06   -4.55725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13103e+02   -2.10913e+02   -2.52957e+00    5.05567e-06

           Step           Time
        6355000    12710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16162e+04    6.05617e+04    4.11134e+04    3.80494e+03   -9.46321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82529e+04    3.77993e+05    9.43522e+05   -5.80701e+04   -7.29596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14167e+04   -5.85521e+06    1.18301e+06   -4.67219e+06   -4.55713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13040e+02   -2.10447e+02   -3.67035e+01    5.07508e-06

           Step           Time
        6360000    12720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17186e+04    5.95283e+04    4.09662e+04    3.67589e+03   -9.55865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84263e+04    3.78650e+05    9.54753e+05   -5.81667e+04   -7.31373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10727e+04   -5.86266e+06    1.18216e+06   -4.68050e+06   -4.55710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12814e+02   -2.11147e+02    7.36853e+01    5.14927e-06

           Step           Time
        6365000    12730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13157e+04    6.04272e+04    4.09463e+04    3.68361e+03   -9.45776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83696e+04    3.77676e+05    9.50558e+05   -5.81597e+04   -7.30869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14225e+04   -5.86191e+06    1.18389e+06   -4.67802e+06   -4.55698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13273e+02   -2.11096e+02    4.95916e+01    5.00798e-06

           Step           Time
        6370000    12740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12856e+04    5.96311e+04    4.12821e+04    3.76724e+03   -9.62095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84312e+04    3.78460e+05    9.46225e+05   -5.80570e+04   -7.30061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12270e+04   -5.85797e+06    1.18187e+06   -4.67610e+06   -4.55691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12738e+02   -2.10352e+02   -1.39952e+01    5.09463e-06

           Step           Time
        6375000    12750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20594e+04    6.02155e+04    4.09707e+04    3.61509e+03   -9.55639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81879e+04    3.78019e+05    9.46952e+05   -5.81071e+04   -7.30405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08942e+04   -5.86080e+06    1.18432e+06   -4.67647e+06   -4.55687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13386e+02   -2.10715e+02   -2.14934e+01    4.97992e-06

           Step           Time
        6380000    12760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14958e+04    5.98773e+04    4.07927e+04    3.63987e+03   -9.40525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82202e+04    3.77444e+05    9.45142e+05   -5.81569e+04   -7.30076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07589e+04   -5.86095e+06    1.18227e+06   -4.67869e+06   -4.55676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12843e+02   -2.11076e+02   -3.12144e+01    5.09442e-06

           Step           Time
        6385000    12770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16446e+04    5.95918e+04    4.11803e+04    3.76073e+03   -9.59668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84220e+04    3.78664e+05    9.40665e+05   -5.81752e+04   -7.30044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10079e+04   -5.86328e+06    1.18198e+06   -4.68129e+06   -4.55662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.11208e+02   -5.50410e+01    5.22833e-06

           Step           Time
        6390000    12780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18059e+04    6.04506e+04    4.12003e+04    3.69854e+03   -9.36688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83606e+04    3.79406e+05    9.48765e+05   -5.81447e+04   -7.30505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09786e+04   -5.85790e+06    1.18618e+06   -4.67171e+06   -4.55651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13879e+02   -2.10987e+02    3.09569e+01    5.13169e-06

           Step           Time
        6395000    12790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17408e+04    6.07434e+04    4.11176e+04    3.60110e+03   -9.56726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82093e+04    3.77638e+05    9.50050e+05   -5.81030e+04   -7.30459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07343e+04   -5.85842e+06    1.18518e+06   -4.67324e+06   -4.55644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13615e+02   -2.10685e+02    1.52414e+01    5.03179e-06

           Step           Time
        6400000    12800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15938e+04    6.05190e+04    4.14218e+04    3.79974e+03   -9.55858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82988e+04    3.79280e+05    9.48564e+05   -5.80850e+04   -7.30252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13712e+04   -5.85532e+06    1.18378e+06   -4.67154e+06   -4.55626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13244e+02   -2.10555e+02    3.17408e+01    5.03427e-06

           Step           Time
        6405000    12810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14666e+04    6.02741e+04    4.10841e+04    3.58430e+03   -9.38640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82380e+04    3.77672e+05    9.44756e+05   -5.80312e+04   -7.29636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12438e+04   -5.85546e+06    1.18081e+06   -4.67464e+06   -4.55629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12458e+02   -2.10165e+02   -5.07617e+01    5.09068e-06

           Step           Time
        6410000    12820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16511e+04    6.05915e+04    4.08754e+04    3.60955e+03   -9.55137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80755e+04    3.77821e+05    9.48691e+05   -5.81599e+04   -7.30535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09628e+04   -5.86079e+06    1.18439e+06   -4.67640e+06   -4.55617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13403e+02   -2.11098e+02    6.65152e+00    5.10717e-06

           Step           Time
        6415000    12830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13922e+04    6.02778e+04    4.10427e+04    3.59182e+03   -9.47587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82183e+04    3.77753e+05    9.46195e+05   -5.81457e+04   -7.29926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11187e+04   -5.85729e+06    1.18153e+06   -4.67577e+06   -4.55604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12646e+02   -2.10995e+02   -4.90812e+00    5.09513e-06

           Step           Time
        6420000    12840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14255e+04    5.97840e+04    4.11695e+04    3.74276e+03   -9.37660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83096e+04    3.77915e+05    9.44849e+05   -5.80930e+04   -7.30468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11489e+04   -5.86381e+06    1.18211e+06   -4.68170e+06   -4.55601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.10613e+02   -3.09687e+01    5.05100e-06

           Step           Time
        6425000    12850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20358e+04    5.96199e+04    4.11953e+04    3.71467e+03   -9.41099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81903e+04    3.77644e+05    9.48133e+05   -5.81286e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10307e+04   -5.85858e+06    1.18028e+06   -4.67830e+06   -4.55590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12317e+02   -2.10871e+02    1.72200e+01    5.15109e-06

           Step           Time
        6430000    12860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20667e+04    6.00404e+04    4.06850e+04    3.62679e+03   -9.49519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80244e+04    3.77256e+05    9.41960e+05   -5.81851e+04   -7.29879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10153e+04   -5.86180e+06    1.18254e+06   -4.67926e+06   -4.55587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.11280e+02   -6.34808e+01    5.16907e-06

           Step           Time
        6435000    12870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21052e+04    5.98230e+04    4.10746e+04    3.52675e+03   -9.60811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84403e+04    3.77879e+05    9.47941e+05   -5.81518e+04   -7.30325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13940e+04   -5.85883e+06    1.18102e+06   -4.67781e+06   -4.55566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12513e+02   -2.11039e+02    5.45565e+01    5.08944e-06

Writing checkpoint, step 6437200 at Tue Sep 10 07:35:33 2024


           Step           Time
        6440000    12880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17214e+04    6.00882e+04    4.10029e+04    3.62630e+03   -9.46268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79999e+04    3.77902e+05    9.51399e+05   -5.81666e+04   -7.30839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09778e+04   -5.86130e+06    1.18025e+06   -4.68105e+06   -4.55560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12310e+02   -2.11146e+02    1.73076e+01    5.06733e-06

           Step           Time
        6445000    12890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19399e+04    6.10820e+04    4.11071e+04    3.64466e+03   -9.50987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79838e+04    3.76977e+05    9.47246e+05   -5.80565e+04   -7.29725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10033e+04   -5.85384e+06    1.18354e+06   -4.67030e+06   -4.55556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13179e+02   -2.10349e+02   -3.46057e+00    5.08061e-06

           Step           Time
        6450000    12900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20585e+04    5.99524e+04    4.11473e+04    3.71730e+03   -9.71011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83934e+04    3.77525e+05    9.47222e+05   -5.81506e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11438e+04   -5.86024e+06    1.18626e+06   -4.67397e+06   -4.55543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13900e+02   -2.11030e+02   -8.66124e-02    5.19111e-06

           Step           Time
        6455000    12910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17358e+04    6.00443e+04    4.10862e+04    3.69851e+03   -9.38795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83319e+04    3.78706e+05    9.43576e+05   -5.81442e+04   -7.30258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09506e+04   -5.86198e+06    1.18551e+06   -4.67648e+06   -4.55537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13700e+02   -2.10984e+02   -1.76384e+01    5.09230e-06

           Step           Time
        6460000    12920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21516e+04    5.96434e+04    4.12946e+04    3.57772e+03   -9.44348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82553e+04    3.78460e+05    9.43181e+05   -5.81401e+04   -7.30032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07757e+04   -5.86057e+06    1.18307e+06   -4.67750e+06   -4.55531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13054e+02   -2.10954e+02   -7.01636e+01    5.14367e-06

           Step           Time
        6465000    12930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15323e+04    6.00957e+04    4.13910e+04    3.75652e+03   -9.54863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82422e+04    3.77496e+05    9.46262e+05   -5.82103e+04   -7.30406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10617e+04   -5.86198e+06    1.18577e+06   -4.67621e+06   -4.55521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13770e+02   -2.11463e+02   -2.90990e+01    5.11355e-06

           Step           Time
        6470000    12940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17622e+04    5.98230e+04    4.11835e+04    3.63397e+03   -9.28242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83318e+04    3.78108e+05    9.46401e+05   -5.81272e+04   -7.30053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14699e+04   -5.85723e+06    1.18281e+06   -4.67442e+06   -4.55504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12985e+02   -2.10860e+02    1.69586e+00    5.10004e-06

           Step           Time
        6475000    12950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18474e+04    6.01441e+04    4.12127e+04    3.70828e+03   -9.55267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82842e+04    3.78513e+05    9.45614e+05   -5.81443e+04   -7.30102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12979e+04   -5.85809e+06    1.18529e+06   -4.67280e+06   -4.55500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13642e+02   -2.10984e+02    1.91015e-02    5.22320e-06

           Step           Time
        6480000    12960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18876e+04    6.07075e+04    4.08670e+04    3.53240e+03   -9.35551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81080e+04    3.77707e+05    9.48760e+05   -5.81278e+04   -7.30602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10107e+04   -5.86092e+06    1.18285e+06   -4.67807e+06   -4.55486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.10865e+02   -6.41665e+00    5.19833e-06

           Step           Time
        6485000    12970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17721e+04    5.99444e+04    4.10822e+04    3.77187e+03   -9.46461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82825e+04    3.78492e+05    9.47359e+05   -5.81092e+04   -7.30419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10153e+04   -5.86005e+06    1.18250e+06   -4.67755e+06   -4.55480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12903e+02   -2.10730e+02   -1.24876e+01    5.10624e-06

           Step           Time
        6490000    12980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18187e+04    6.04634e+04    4.12294e+04    3.72838e+03   -9.62272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83287e+04    3.78376e+05    9.47473e+05   -5.81851e+04   -7.30196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08085e+04   -5.85755e+06    1.18313e+06   -4.67441e+06   -4.55466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13072e+02   -2.11281e+02    3.23866e+01    5.10727e-06

           Step           Time
        6495000    12990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16633e+04    5.94597e+04    4.11227e+04    3.59917e+03   -9.53672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82230e+04    3.77815e+05    9.49649e+05   -5.81522e+04   -7.31040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07989e+04   -5.86576e+06    1.18259e+06   -4.68316e+06   -4.55461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.11041e+02   -9.05607e+00    5.12927e-06

           Step           Time
        6500000    13000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11297e+04    6.06028e+04    4.11733e+04    3.71630e+03   -9.36529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82107e+04    3.78151e+05    9.46347e+05   -5.81700e+04   -7.30377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12161e+04   -5.86076e+06    1.18142e+06   -4.67934e+06   -4.55452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12618e+02   -2.11171e+02   -1.87985e+01    5.07430e-06

           Step           Time
        6505000    13010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14142e+04    6.05943e+04    4.10556e+04    3.67332e+03   -9.56253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83529e+04    3.78510e+05    9.49248e+05   -5.81666e+04   -7.31217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07098e+04   -5.86634e+06    1.18097e+06   -4.68537e+06   -4.55446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12501e+02   -2.11146e+02    2.42257e+01    5.15293e-06

           Step           Time
        6510000    13020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18135e+04    6.01798e+04    4.12980e+04    3.72535e+03   -9.44740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82940e+04    3.78269e+05    9.44414e+05   -5.81766e+04   -7.29991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11648e+04   -5.85837e+06    1.17922e+06   -4.67915e+06   -4.55436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12038e+02   -2.11219e+02   -3.71652e+01    5.14697e-06

           Step           Time
        6515000    13030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14622e+04    6.02945e+04    4.13152e+04    3.62533e+03   -9.57591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82528e+04    3.78656e+05    9.48301e+05   -5.82249e+04   -7.30640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10987e+04   -5.86119e+06    1.18353e+06   -4.67766e+06   -4.55429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.11569e+02    5.81774e+01    5.15449e-06

           Step           Time
        6520000    13040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14794e+04    5.97029e+04    4.10432e+04    3.61630e+03   -9.42512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81246e+04    3.78722e+05    9.50359e+05   -5.82069e+04   -7.30896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14374e+04   -5.86211e+06    1.18353e+06   -4.67858e+06   -4.55425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.11438e+02    5.17724e+01    5.10748e-06

           Step           Time
        6525000    13050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18128e+04    6.01009e+04    4.10395e+04    3.46790e+03   -9.49036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81774e+04    3.78507e+05    9.48511e+05   -5.81181e+04   -7.30855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12107e+04   -5.86333e+06    1.18048e+06   -4.68285e+06   -4.55411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12371e+02   -2.10795e+02   -7.31753e+00    5.07973e-06

           Step           Time
        6530000    13060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15962e+04    6.02303e+04    4.11344e+04    3.73685e+03   -9.44048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80858e+04    3.78709e+05    9.48339e+05   -5.81116e+04   -7.30852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11388e+04   -5.86310e+06    1.17754e+06   -4.68556e+06   -4.55402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11592e+02   -2.10748e+02   -4.45785e+01    5.02894e-06

           Step           Time
        6535000    13070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12865e+04    6.06609e+04    4.14264e+04    3.69813e+03   -9.46131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83335e+04    3.78941e+05    9.46137e+05   -5.81181e+04   -7.30550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07406e+04   -5.86186e+06    1.18522e+06   -4.67664e+06   -4.55400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13624e+02   -2.10795e+02   -1.39723e+01    5.18826e-06

           Step           Time
        6540000    13080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10103e+04    6.01660e+04    4.08849e+04    3.56076e+03   -9.18502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83894e+04    3.79578e+05    9.48733e+05   -5.81500e+04   -7.30745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14337e+04   -5.86103e+06    1.18387e+06   -4.67716e+06   -4.55390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13266e+02   -2.11026e+02    5.18853e+01    5.14496e-06

           Step           Time
        6545000    13090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15166e+04    6.03108e+04    4.13347e+04    3.71025e+03   -9.44467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82655e+04    3.78940e+05    9.46823e+05   -5.80877e+04   -7.30308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10810e+04   -5.85863e+06    1.18412e+06   -4.67451e+06   -4.55381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13334e+02   -2.10574e+02    5.51301e+00    5.15902e-06

           Step           Time
        6550000    13100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17112e+04    6.02882e+04    4.11212e+04    3.72987e+03   -9.43975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82307e+04    3.79006e+05    9.47612e+05   -5.80948e+04   -7.30353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10019e+04   -5.85836e+06    1.18149e+06   -4.67687e+06   -4.55368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12637e+02   -2.10626e+02   -3.31635e+00    5.13605e-06

           Step           Time
        6555000    13110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21860e+04    6.02791e+04    4.10189e+04    3.80362e+03   -9.37087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81652e+04    3.78246e+05    9.46376e+05   -5.80738e+04   -7.29811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10672e+04   -5.85442e+06    1.18179e+06   -4.67262e+06   -4.55354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.10473e+02   -4.55092e+01    5.13958e-06

           Step           Time
        6560000    13120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16620e+04    5.97458e+04    4.10626e+04    3.74165e+03   -9.29537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82668e+04    3.78946e+05    9.46960e+05   -5.81608e+04   -7.30408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11130e+04   -5.86003e+06    1.18374e+06   -4.67630e+06   -4.55350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13232e+02   -2.11104e+02    2.14583e+01    5.13718e-06

           Step           Time
        6565000    13130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18191e+04    5.99188e+04    4.08033e+04    3.68724e+03   -9.16703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80760e+04    3.78875e+05    9.43826e+05   -5.81409e+04   -7.29994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11958e+04   -5.85905e+06    1.18090e+06   -4.67814e+06   -4.55343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12482e+02   -2.10960e+02   -5.95342e+01    5.16921e-06

           Step           Time
        6570000    13140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19965e+04    5.96435e+04    4.11631e+04    3.58876e+03   -9.37649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81708e+04    3.79719e+05    9.48326e+05   -5.81385e+04   -7.30723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11737e+04   -5.86097e+06    1.18209e+06   -4.67887e+06   -4.55326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12796e+02   -2.10943e+02   -6.44508e+00    5.17080e-06

           Step           Time
        6575000    13150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19282e+04    5.99548e+04    4.10328e+04    3.40931e+03   -9.37332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83231e+04    3.78829e+05    9.48102e+05   -5.81525e+04   -7.30476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09722e+04   -5.85974e+06    1.18687e+06   -4.67286e+06   -4.55320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14062e+02   -2.11044e+02    2.32656e+01    5.17901e-06

           Step           Time
        6580000    13160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19345e+04    6.06584e+04    4.11317e+04    3.68852e+03   -9.56616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83014e+04    3.78117e+05    9.45772e+05   -5.81164e+04   -7.30445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09575e+04   -5.86158e+06    1.18605e+06   -4.67553e+06   -4.55308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13843e+02   -2.10782e+02   -5.20693e+01    5.16375e-06

           Step           Time
        6585000    13170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15417e+04    6.02389e+04    4.09793e+04    3.76624e+03   -9.39105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84010e+04    3.79019e+05    9.47372e+05   -5.81365e+04   -7.30311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13130e+04   -5.85801e+06    1.18492e+06   -4.67309e+06   -4.55303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13546e+02   -2.10928e+02    1.92816e+01    5.16869e-06

           Step           Time
        6590000    13180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19433e+04    6.00553e+04    4.12798e+04    3.59471e+03   -9.33037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82894e+04    3.78893e+05    9.47672e+05   -5.80840e+04   -7.30583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13583e+04   -5.86015e+06    1.18235e+06   -4.67781e+06   -4.55284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.10548e+02   -1.16674e+01    5.07953e-06

           Step           Time
        6595000    13190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18043e+04    5.98643e+04    4.09662e+04    3.66121e+03   -9.36674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82123e+04    3.78751e+05    9.43490e+05   -5.81818e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09753e+04   -5.86278e+06    1.18773e+06   -4.67505e+06   -4.55293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14287e+02   -2.11256e+02   -3.05688e+01    4.98720e-06

           Step           Time
        6600000    13200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13034e+04    6.08043e+04    4.13674e+04    3.73132e+03   -9.55632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83398e+04    3.78495e+05    9.50861e+05   -5.81712e+04   -7.30812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10211e+04   -5.85993e+06    1.18317e+06   -4.67676e+06   -4.55271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13080e+02   -2.11180e+02    6.92625e+01    5.09463e-06

           Step           Time
        6605000    13210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15442e+04    6.02367e+04    4.12752e+04    3.76949e+03   -9.53465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84405e+04    3.78525e+05    9.44111e+05   -5.81545e+04   -7.30170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11580e+04   -5.86033e+06    1.18177e+06   -4.67856e+06   -4.55255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12711e+02   -2.11058e+02   -4.12623e+01    5.07732e-06

Writing checkpoint, step 6606300 at Tue Sep 10 07:50:34 2024


           Step           Time
        6610000    13220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17864e+04    6.00582e+04    4.08881e+04    3.71570e+03   -9.46481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79993e+04    3.79019e+05    9.47107e+05   -5.81693e+04   -7.30256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09958e+04   -5.85862e+06    1.18408e+06   -4.67454e+06   -4.55252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.11166e+02    1.19649e-01    5.17534e-06

           Step           Time
        6615000    13230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17384e+04    5.95346e+04    4.10336e+04    3.60837e+03   -9.34487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82504e+04    3.79361e+05    9.46970e+05   -5.81684e+04   -7.30498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11040e+04   -5.86090e+06    1.18297e+06   -4.67792e+06   -4.55249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.11159e+02   -8.97234e+00    5.12741e-06

           Step           Time
        6620000    13240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15154e+04    6.04246e+04    4.08316e+04    3.69357e+03   -9.39084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84862e+04    3.79065e+05    9.50616e+05   -5.81301e+04   -7.30843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14244e+04   -5.85989e+06    1.18369e+06   -4.67620e+06   -4.55236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13220e+02   -2.10881e+02    6.32115e+01    5.08766e-06

           Step           Time
        6625000    13250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17009e+04    5.96925e+04    4.11775e+04    3.89227e+03   -9.40226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83213e+04    3.78531e+05    9.45343e+05   -5.81547e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08983e+04   -5.86217e+06    1.18376e+06   -4.67840e+06   -4.55237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.11060e+02   -3.32566e+01    5.11869e-06

           Step           Time
        6630000    13260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17853e+04    6.02749e+04    4.10235e+04    3.75308e+03   -9.52644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81574e+04    3.79254e+05    9.45145e+05   -5.81605e+04   -7.30030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12621e+04   -5.85734e+06    1.18270e+06   -4.67464e+06   -4.55225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.11102e+02   -3.14969e+01    5.08905e-06

           Step           Time
        6635000    13270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18342e+04    5.95876e+04    4.08464e+04    3.61032e+03   -9.51400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82937e+04    3.79212e+05    9.53652e+05   -5.81676e+04   -7.31384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11679e+04   -5.86332e+06    1.18044e+06   -4.68288e+06   -4.55217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12360e+02   -2.11153e+02    6.89651e+01    5.11053e-06

           Step           Time
        6640000    13280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16159e+04    6.05692e+04    4.11448e+04    3.58001e+03   -9.50765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80063e+04    3.78973e+05    9.49391e+05   -5.81995e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09035e+04   -5.85932e+06    1.17982e+06   -4.67950e+06   -4.55197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12194e+02   -2.11385e+02    1.28579e+01    5.13304e-06

           Step           Time
        6645000    13290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16900e+04    5.98049e+04    4.13908e+04    3.59882e+03   -9.39818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81034e+04    3.78624e+05    9.49277e+05   -5.82156e+04   -7.31020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12486e+04   -5.86408e+06    1.18246e+06   -4.68162e+06   -4.55200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12892e+02   -2.11502e+02   -2.01692e-01    5.08316e-06

           Step           Time
        6650000    13300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18123e+04    6.03480e+04    4.11435e+04    3.62023e+03   -9.35403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79827e+04    3.77794e+05    9.49046e+05   -5.81576e+04   -7.31028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10515e+04   -5.86499e+06    1.18120e+06   -4.68379e+06   -4.55184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.11080e+02   -1.84494e+01    5.09522e-06

           Step           Time
        6655000    13310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20574e+04    6.01740e+04    4.08546e+04    3.69971e+03   -9.31081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79675e+04    3.79320e+05    9.49435e+05   -5.81121e+04   -7.30885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11835e+04   -5.86158e+06    1.18249e+06   -4.67909e+06   -4.55180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12903e+02   -2.10751e+02   -5.38488e+01    5.12147e-06

           Step           Time
        6660000    13320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15464e+04    6.03847e+04    4.14061e+04    3.62568e+03   -9.41518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83264e+04    3.78853e+05    9.48052e+05   -5.81247e+04   -7.30775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10305e+04   -5.86207e+06    1.18324e+06   -4.67883e+06   -4.55173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13099e+02   -2.10842e+02   -4.74988e+00    5.09643e-06

           Step           Time
        6665000    13330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21043e+04    5.96286e+04    4.11121e+04    3.84512e+03   -9.31487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81115e+04    3.78461e+05    9.44887e+05   -5.81459e+04   -7.29949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10801e+04   -5.85772e+06    1.17888e+06   -4.67884e+06   -4.55157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11946e+02   -2.10996e+02   -5.83723e+01    5.03990e-06

           Step           Time
        6670000    13340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18052e+04    6.04953e+04    4.11183e+04    3.71868e+03   -9.39461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82241e+04    3.78583e+05    9.43820e+05   -5.81730e+04   -7.29881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11119e+04   -5.85750e+06    1.18236e+06   -4.67513e+06   -4.55153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.11193e+02   -3.85787e+01    5.13953e-06

           Step           Time
        6675000    13350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15962e+04    6.03527e+04    4.08013e+04    3.60843e+03   -9.40092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79585e+04    3.79010e+05    9.44889e+05   -5.81840e+04   -7.29984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10722e+04   -5.85814e+06    1.17995e+06   -4.67819e+06   -4.55137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12229e+02   -2.11272e+02   -9.75976e+00    5.18177e-06

           Step           Time
        6680000    13360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14141e+04    5.95794e+04    4.11954e+04    3.65374e+03   -9.33504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84604e+04    3.78463e+05    9.51174e+05   -5.82047e+04   -7.31038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09519e+04   -5.86303e+06    1.17910e+06   -4.68393e+06   -4.55127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12003e+02   -2.11423e+02    5.50318e+01    5.10949e-06

           Step           Time
        6685000    13370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16727e+04    6.08779e+04    4.10675e+04    3.57995e+03   -9.30911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80527e+04    3.78800e+05    9.47288e+05   -5.81251e+04   -7.30545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09001e+04   -5.86064e+06    1.18157e+06   -4.67908e+06   -4.55116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12658e+02   -2.10845e+02    5.68887e-01    5.03401e-06

           Step           Time
        6690000    13380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18573e+04    5.98212e+04    4.10937e+04    3.59270e+03   -9.39221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82738e+04    3.78341e+05    9.45167e+05   -5.81747e+04   -7.30161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10053e+04   -5.86003e+06    1.18181e+06   -4.67822e+06   -4.55110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12721e+02   -2.11205e+02   -9.14894e+00    5.20730e-06

           Step           Time
        6695000    13390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19606e+04    6.03600e+04    4.07804e+04    3.71485e+03   -9.26014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84173e+04    3.78694e+05    9.42795e+05   -5.80486e+04   -7.29701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12029e+04   -5.85639e+06    1.18233e+06   -4.67406e+06   -4.55098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.10291e+02   -4.67386e+01    5.14061e-06

           Step           Time
        6700000    13400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15535e+04    6.01733e+04    4.11320e+04    3.63329e+03   -9.21932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83943e+04    3.79215e+05    9.47865e+05   -5.81715e+04   -7.30489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13801e+04   -5.85893e+06    1.18443e+06   -4.67450e+06   -4.55095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.11181e+02    4.65015e+01    5.12851e-06

           Step           Time
        6705000    13410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16578e+04    6.01811e+04    4.10410e+04    3.75896e+03   -9.36619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84268e+04    3.79018e+05    9.45117e+05   -5.82272e+04   -7.30065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08639e+04   -5.85818e+06    1.18211e+06   -4.67606e+06   -4.55084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12802e+02   -2.11586e+02    1.45119e+01    5.11521e-06

           Step           Time
        6710000    13420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15192e+04    6.04168e+04    4.06725e+04    3.65503e+03   -9.39961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84322e+04    3.78756e+05    9.47022e+05   -5.80976e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10678e+04   -5.86139e+06    1.18174e+06   -4.67965e+06   -4.55071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12704e+02   -2.10646e+02   -6.00985e+00    5.10472e-06

           Step           Time
        6715000    13430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19558e+04    5.98505e+04    4.10999e+04    3.64917e+03   -9.29214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82533e+04    3.79521e+05    9.49861e+05   -5.82095e+04   -7.30880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14301e+04   -5.86068e+06    1.18193e+06   -4.67875e+06   -4.55063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12755e+02   -2.11457e+02    3.23214e+01    5.04400e-06

           Step           Time
        6720000    13440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17781e+04    6.09256e+04    4.09928e+04    3.65980e+03   -9.42024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82769e+04    3.78740e+05    9.47908e+05   -5.81372e+04   -7.30253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12754e+04   -5.85653e+06    1.18399e+06   -4.67255e+06   -4.55048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13298e+02   -2.10933e+02    3.43051e+01    5.12890e-06

           Step           Time
        6725000    13450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16980e+04    5.94696e+04    4.09307e+04    3.67031e+03   -9.39967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81163e+04    3.79037e+05    9.46730e+05   -5.81829e+04   -7.31019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09130e+04   -5.86721e+06    1.18204e+06   -4.68516e+06   -4.55046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12784e+02   -2.11264e+02   -4.80606e+01    5.14332e-06

           Step           Time
        6730000    13460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17158e+04    6.00097e+04    4.08263e+04    3.76909e+03   -9.42678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83674e+04    3.79324e+05    9.47867e+05   -5.81931e+04   -7.31019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09263e+04   -5.86500e+06    1.18125e+06   -4.68375e+06   -4.55021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12574e+02   -2.11339e+02    7.02884e+00    5.08266e-06

           Step           Time
        6735000    13470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13269e+04    6.03911e+04    4.13682e+04    3.53555e+03   -9.40675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78960e+04    3.78813e+05    9.47525e+05   -5.82319e+04   -7.30977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09784e+04   -5.86557e+06    1.18019e+06   -4.68538e+06   -4.55023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12294e+02   -2.11620e+02   -2.95328e+01    5.26938e-06

           Step           Time
        6740000    13480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20210e+04    5.98740e+04    4.10354e+04    3.66463e+03   -9.48413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82863e+04    3.78648e+05    9.49053e+05   -5.81220e+04   -7.30703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11404e+04   -5.86092e+06    1.18291e+06   -4.67800e+06   -4.55017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13014e+02   -2.10823e+02   -1.88897e+01    5.17430e-06

           Step           Time
        6745000    13490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19629e+04    6.00420e+04    4.10359e+04    3.80718e+03   -9.52230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79612e+04    3.78588e+05    9.44615e+05   -5.81235e+04   -7.30200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10584e+04   -5.86058e+06    1.18276e+06   -4.67782e+06   -4.55009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12973e+02   -2.10834e+02   -5.26710e+01    5.11650e-06

           Step           Time
        6750000    13500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21058e+04    6.09944e+04    4.10177e+04    3.62373e+03   -9.40850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80747e+04    3.78433e+05    9.44292e+05   -5.82111e+04   -7.30398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09707e+04   -5.86209e+06    1.18001e+06   -4.68208e+06   -4.54977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12245e+02   -2.11469e+02   -7.38105e+01    5.08685e-06

           Step           Time
        6755000    13510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17475e+04    6.02584e+04    4.10493e+04    3.64507e+03   -9.42902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82711e+04    3.79125e+05    9.47971e+05   -5.80506e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11301e+04   -5.85968e+06    1.17968e+06   -4.68000e+06   -4.54980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12158e+02   -2.10305e+02   -7.66808e+00    5.24443e-06

           Step           Time
        6760000    13520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14935e+04    5.99097e+04    4.12325e+04    3.65568e+03   -9.43434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81730e+04    3.79428e+05    9.46245e+05   -5.81564e+04   -7.29914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09269e+04   -5.85566e+06    1.18429e+06   -4.67137e+06   -4.54974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.11072e+02    2.20716e+01    5.16842e-06

           Step           Time
        6765000    13530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13383e+04    6.08457e+04    4.11980e+04    3.64519e+03   -9.56125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83911e+04    3.79104e+05    9.44738e+05   -5.80579e+04   -7.29997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11387e+04   -5.85719e+06    1.18213e+06   -4.67506e+06   -4.54965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12807e+02   -2.10359e+02   -3.06886e+01    5.00592e-06

           Step           Time
        6770000    13540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19039e+04    6.02314e+04    4.08085e+04    3.71175e+03   -9.35659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82227e+04    3.79057e+05    9.49940e+05   -5.81490e+04   -7.30780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12418e+04   -5.86019e+06    1.18423e+06   -4.67596e+06   -4.54965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13362e+02   -2.11019e+02    3.18770e+01    5.17388e-06

           Step           Time
        6775000    13550.00000

Writing checkpoint, step 6775000 at Tue Sep 10 08:05:34 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19568e+04    6.12594e+04    4.11479e+04    3.59228e+03   -9.38475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81069e+04    3.78133e+05    9.48147e+05   -5.81384e+04   -7.30500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12815e+04   -5.85890e+06    1.18275e+06   -4.67614e+06   -4.54941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.10942e+02    1.00971e+01    5.21148e-06

           Step           Time
        6780000    13560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17298e+04    5.98143e+04    4.07855e+04    3.81441e+03   -9.68219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81573e+04    3.78214e+05    9.47645e+05   -5.82103e+04   -7.30574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14026e+04   -5.86206e+06    1.18353e+06   -4.67854e+06   -4.54954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.11463e+02    5.61768e+00    5.20342e-06

           Step           Time
        6785000    13570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17170e+04    6.01477e+04    4.09602e+04    3.65151e+03   -9.40477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81175e+04    3.79108e+05    9.45634e+05   -5.81082e+04   -7.30418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11123e+04   -5.86125e+06    1.18105e+06   -4.68020e+06   -4.54938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12521e+02   -2.10723e+02   -5.11954e+01    5.12921e-06

           Step           Time
        6790000    13580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19906e+04    6.01802e+04    4.13308e+04    3.68220e+03   -9.40100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79646e+04    3.78538e+05    9.48687e+05   -5.81860e+04   -7.30377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10652e+04   -5.85791e+06    1.18254e+06   -4.67538e+06   -4.54926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.11287e+02    1.94693e+01    5.08757e-06

           Step           Time
        6795000    13590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15555e+04    6.04304e+04    4.08941e+04    3.72540e+03   -9.38081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82195e+04    3.79323e+05    9.46384e+05   -5.81304e+04   -7.30527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12925e+04   -5.86096e+06    1.18371e+06   -4.67725e+06   -4.54922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13223e+02   -2.10884e+02   -3.10455e+01    5.12496e-06

           Step           Time
        6800000    13600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15385e+04    5.97049e+04    4.11397e+04    3.61761e+03   -9.57121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82689e+04    3.79421e+05    9.48981e+05   -5.82048e+04   -7.30964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13966e+04   -5.86335e+06    1.18123e+06   -4.68212e+06   -4.54918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12567e+02   -2.11423e+02    2.77367e+01    5.09340e-06

           Step           Time
        6805000    13610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17603e+04    6.03286e+04    4.11121e+04    3.68716e+03   -9.47832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79764e+04    3.79825e+05    9.50490e+05   -5.81970e+04   -7.31137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12999e+04   -5.86256e+06    1.18418e+06   -4.67839e+06   -4.54909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.11367e+02    3.08590e+01    5.11688e-06

           Step           Time
        6810000    13620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16187e+04    6.08085e+04    4.12267e+04    3.76196e+03   -9.48733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83086e+04    3.79129e+05    9.51447e+05   -5.81688e+04   -7.31135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10784e+04   -5.86163e+06    1.18455e+06   -4.67708e+06   -4.54891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13447e+02   -2.11162e+02    6.62646e+01    5.14206e-06

           Step           Time
        6815000    13630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13957e+04    6.08484e+04    4.14017e+04    3.49353e+03   -9.49406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82231e+04    3.78493e+05    9.49325e+05   -5.81452e+04   -7.30657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07577e+04   -5.86027e+06    1.18148e+06   -4.67879e+06   -4.54890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.10991e+02    2.16572e+01    5.11253e-06

           Step           Time
        6820000    13640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16456e+04    6.05944e+04    4.08919e+04    3.40062e+03   -9.30869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81576e+04    3.78281e+05    9.48087e+05   -5.81956e+04   -7.30859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09723e+04   -5.86406e+06    1.18045e+06   -4.68361e+06   -4.54883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12362e+02   -2.11357e+02   -4.07999e+00    5.06746e-06

           Step           Time
        6825000    13650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19856e+04    6.01183e+04    4.08150e+04    3.70672e+03   -9.33350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82066e+04    3.79066e+05    9.46503e+05   -5.82035e+04   -7.30939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10286e+04   -5.86550e+06    1.18626e+06   -4.67923e+06   -4.54879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13900e+02   -2.11414e+02   -3.16262e+01    5.15392e-06

           Step           Time
        6830000    13660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15713e+04    6.07135e+04    4.09849e+04    3.71234e+03   -9.41725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82785e+04    3.78310e+05    9.48488e+05   -5.81321e+04   -7.30570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08678e+04   -5.86032e+06    1.18149e+06   -4.67883e+06   -4.54864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.10896e+02   -4.72044e+00    5.16056e-06

           Step           Time
        6835000    13670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18074e+04    6.00534e+04    4.11328e+04    3.61905e+03   -9.47691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83644e+04    3.78718e+05    9.47818e+05   -5.81818e+04   -7.30591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09900e+04   -5.86106e+06    1.18270e+06   -4.67837e+06   -4.54860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.11256e+02   -1.10881e+01    5.17453e-06

           Step           Time
        6840000    13680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15888e+04    6.04897e+04    4.09025e+04    3.59964e+03   -9.24402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81643e+04    3.78651e+05    9.43359e+05   -5.80986e+04   -7.29584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10852e+04   -5.85534e+06    1.18490e+06   -4.67045e+06   -4.54848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13539e+02   -2.10653e+02   -2.57739e+01    5.16876e-06

           Step           Time
        6845000    13690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15330e+04    6.03923e+04    4.12467e+04    3.76721e+03   -9.62708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83764e+04    3.78186e+05    9.49049e+05   -5.80866e+04   -7.30442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12882e+04   -5.85830e+06    1.18219e+06   -4.67610e+06   -4.54832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.10567e+02    2.73110e+01    5.12718e-06

           Step           Time
        6850000    13700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17348e+04    6.02721e+04    4.10514e+04    3.79238e+03   -9.37893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81836e+04    3.78248e+05    9.50869e+05   -5.81255e+04   -7.30594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13664e+04   -5.85793e+06    1.18280e+06   -4.67513e+06   -4.54822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.10848e+02    4.06671e+01    5.22459e-06

           Step           Time
        6855000    13710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16405e+04    5.99599e+04    4.12143e+04    3.63047e+03   -9.47061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78090e+04    3.79036e+05    9.41896e+05   -5.81628e+04   -7.29758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10564e+04   -5.85897e+06    1.18221e+06   -4.67676e+06   -4.54818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12827e+02   -2.11119e+02   -5.21390e+01    5.14739e-06

           Step           Time
        6860000    13720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12813e+04    5.99478e+04    4.11454e+04    3.65236e+03   -9.42626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83077e+04    3.78983e+05    9.51345e+05   -5.81851e+04   -7.30993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11820e+04   -5.86170e+06    1.18263e+06   -4.67907e+06   -4.54812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.11281e+02    6.45178e+01    5.11420e-06

           Step           Time
        6865000    13730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17991e+04    6.04988e+04    4.14199e+04    3.55924e+03   -9.38579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82000e+04    3.78668e+05    9.43739e+05   -5.81561e+04   -7.29893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10297e+04   -5.85755e+06    1.18424e+06   -4.67331e+06   -4.54795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13366e+02   -2.11070e+02   -3.30968e+01    5.10317e-06

           Step           Time
        6870000    13740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10675e+04    6.01347e+04    4.13235e+04    3.69411e+03   -9.34864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83778e+04    3.78326e+05    9.48677e+05   -5.81313e+04   -7.30629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10094e+04   -5.86116e+06    1.17723e+06   -4.68393e+06   -4.54790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11511e+02   -2.10890e+02    4.16000e+01    5.18374e-06

           Step           Time
        6875000    13750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18768e+04    5.90530e+04    4.11143e+04    3.72363e+03   -9.27503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79947e+04    3.78096e+05    9.51094e+05   -5.81424e+04   -7.30926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11840e+04   -5.86254e+06    1.18406e+06   -4.67848e+06   -4.54788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13316e+02   -2.10971e+02    2.51373e+01    5.07792e-06

           Step           Time
        6880000    13760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20634e+04    5.96608e+04    4.09641e+04    3.62151e+03   -9.24037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80267e+04    3.78217e+05    9.49305e+05   -5.81210e+04   -7.31046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10731e+04   -5.86489e+06    1.18084e+06   -4.68405e+06   -4.54769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12465e+02   -2.10816e+02   -3.03459e+01    5.19106e-06

           Step           Time
        6885000    13770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23835e+04    6.05470e+04    4.07883e+04    3.70483e+03   -9.54222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79674e+04    3.77768e+05    9.51747e+05   -5.81888e+04   -7.31225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08277e+04   -5.86424e+06    1.17914e+06   -4.68511e+06   -4.54751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12014e+02   -2.11307e+02    1.42518e+01    5.13037e-06

           Step           Time
        6890000    13780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21196e+04    6.00135e+04    4.10621e+04    3.83872e+03   -9.46947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83332e+04    3.78642e+05    9.46701e+05   -5.81149e+04   -7.30124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10981e+04   -5.85702e+06    1.18461e+06   -4.67241e+06   -4.54748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13462e+02   -2.10771e+02   -2.50684e+01    5.07704e-06

           Step           Time
        6895000    13790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18601e+04    6.01910e+04    4.10364e+04    3.66575e+03   -9.33954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83721e+04    3.77837e+05    9.49170e+05   -5.81733e+04   -7.30548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15461e+04   -5.85932e+06    1.18052e+06   -4.67880e+06   -4.54738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12380e+02   -2.11195e+02    2.63598e+01    5.13545e-06

           Step           Time
        6900000    13800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17135e+04    6.03071e+04    4.14198e+04    3.72253e+03   -9.49670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84018e+04    3.78080e+05    9.47485e+05   -5.82023e+04   -7.30319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09175e+04   -5.85885e+06    1.18370e+06   -4.67514e+06   -4.54726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13223e+02   -2.11405e+02    5.39448e+01    5.11304e-06

           Step           Time
        6905000    13810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17908e+04    6.02326e+04    4.08861e+04    3.73285e+03   -9.41555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82849e+04    3.79521e+05    9.50167e+05   -5.81694e+04   -7.30486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09774e+04   -5.85686e+06    1.18249e+06   -4.67437e+06   -4.54715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12901e+02   -2.11166e+02    6.81199e+01    5.12755e-06

           Step           Time
        6910000    13820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14124e+04    6.01552e+04    4.12560e+04    3.61307e+03   -9.49509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84374e+04    3.77981e+05    9.46118e+05   -5.81275e+04   -7.30183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10065e+04   -5.85947e+06    1.18039e+06   -4.67908e+06   -4.54713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12347e+02   -2.10863e+02    2.47691e+01    5.05001e-06

           Step           Time
        6915000    13830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14989e+04    6.03417e+04    4.10918e+04    3.72824e+03   -9.30379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79927e+04    3.78610e+05    9.43856e+05   -5.80823e+04   -7.29889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08826e+04   -5.85828e+06    1.18544e+06   -4.67284e+06   -4.54713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13682e+02   -2.10535e+02   -6.28862e+01    5.13407e-06

           Step           Time
        6920000    13840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12925e+04    6.00896e+04    4.09848e+04    3.84205e+03   -9.45504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80406e+04    3.78744e+05    9.45626e+05   -5.80362e+04   -7.30462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10814e+04   -5.86241e+06    1.17918e+06   -4.68322e+06   -4.54701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12027e+02   -2.10202e+02   -6.56084e+01    5.12210e-06

           Step           Time
        6925000    13850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13972e+04    5.99739e+04    4.10685e+04    3.70877e+03   -9.39937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81615e+04    3.78470e+05    9.52047e+05   -5.81479e+04   -7.30888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12824e+04   -5.86032e+06    1.18280e+06   -4.67752e+06   -4.54684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.11011e+02    5.46889e+01    5.10290e-06

           Step           Time
        6930000    13860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17073e+04    5.98320e+04    4.09318e+04    3.73160e+03   -9.39136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79285e+04    3.79147e+05    9.49763e+05   -5.81849e+04   -7.31144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09512e+04   -5.86502e+06    1.18077e+06   -4.68426e+06   -4.54670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12446e+02   -2.11279e+02    5.39220e+00    5.10364e-06

           Step           Time
        6935000    13870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18886e+04    5.96254e+04    4.09367e+04    3.61127e+03   -9.42939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80471e+04    3.77882e+05    9.45860e+05   -5.81296e+04   -7.30055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09149e+04   -5.85935e+06    1.18442e+06   -4.67492e+06   -4.54669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13413e+02   -2.10878e+02   -4.22185e+01    5.17259e-06

           Step           Time
        6940000    13880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15000e+04    6.02979e+04    4.12060e+04    3.69644e+03   -9.45078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83509e+04    3.78391e+05    9.46822e+05   -5.81504e+04   -7.30346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10567e+04   -5.85974e+06    1.18502e+06   -4.67472e+06   -4.54654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13572e+02   -2.11029e+02    6.47909e+00    5.03352e-06

Writing checkpoint, step 6943900 at Tue Sep 10 08:20:33 2024


           Step           Time
        6945000    13890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19062e+04    5.96907e+04    4.08806e+04    3.56067e+03   -9.41725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80021e+04    3.77460e+05    9.49223e+05   -5.81271e+04   -7.30929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13832e+04   -5.86473e+06    1.18094e+06   -4.68378e+06   -4.54645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12492e+02   -2.10860e+02   -4.91148e+01    5.08380e-06

           Step           Time
        6950000    13900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11915e+04    5.99648e+04    4.08817e+04    3.58692e+03   -9.37921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81845e+04    3.78331e+05    9.47936e+05   -5.82241e+04   -7.30744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11584e+04   -5.86381e+06    1.18254e+06   -4.68127e+06   -4.54646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.11563e+02    5.24578e+01    5.04771e-06

           Step           Time
        6955000    13910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18409e+04    6.00046e+04    4.11814e+04    3.69210e+03   -9.45763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82658e+04    3.78538e+05    9.51169e+05   -5.81466e+04   -7.30905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12604e+04   -5.86070e+06    1.18490e+06   -4.67580e+06   -4.54630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13540e+02   -2.11001e+02    5.47612e+01    5.18000e-06

           Step           Time
        6960000    13920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14905e+04    5.93488e+04    4.08621e+04    3.61325e+03   -9.37957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82993e+04    3.79352e+05    9.49969e+05   -5.81639e+04   -7.31117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11007e+04   -5.86468e+06    1.17866e+06   -4.68602e+06   -4.54624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11888e+02   -2.11126e+02   -2.00539e+01    5.11720e-06

           Step           Time
        6965000    13930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18207e+04    6.03688e+04    4.09887e+04    3.69570e+03   -9.26106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80895e+04    3.78443e+05    9.46860e+05   -5.81572e+04   -7.30666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08800e+04   -5.86293e+06    1.18228e+06   -4.68066e+06   -4.54607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.11078e+02   -3.59528e+01    5.11502e-06

           Step           Time
        6970000    13940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14173e+04    6.09949e+04    4.14910e+04    3.67365e+03   -9.54959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79584e+04    3.78096e+05    9.48455e+05   -5.81748e+04   -7.30162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09978e+04   -5.85626e+06    1.18337e+06   -4.67289e+06   -4.54600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13136e+02   -2.11206e+02    2.03999e+01    5.06677e-06

           Step           Time
        6975000    13950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15938e+04    5.98539e+04    4.11540e+04    3.71914e+03   -9.34923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84028e+04    3.78769e+05    9.45915e+05   -5.81779e+04   -7.30368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08451e+04   -5.86096e+06    1.18357e+06   -4.67738e+06   -4.54583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.11228e+02    3.59894e+00    5.08028e-06

           Step           Time
        6980000    13960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13205e+04    5.99855e+04    4.12785e+04    3.65574e+03   -9.45688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81238e+04    3.79410e+05    9.46250e+05   -5.81822e+04   -7.30667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14092e+04   -5.86288e+06    1.18302e+06   -4.67986e+06   -4.54585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.11260e+02   -2.72560e+01    5.03441e-06

           Step           Time
        6985000    13970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18606e+04    6.09589e+04    4.10816e+04    3.60668e+03   -9.39921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81089e+04    3.78069e+05    9.47635e+05   -5.81551e+04   -7.30366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11930e+04   -5.85870e+06    1.18582e+06   -4.67288e+06   -4.54581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13783e+02   -2.11063e+02    3.63887e+01    5.05745e-06

           Step           Time
        6990000    13980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17290e+04    5.99097e+04    4.13895e+04    3.66626e+03   -9.54943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82644e+04    3.79477e+05    9.43790e+05   -5.80869e+04   -7.30068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09756e+04   -5.85912e+06    1.18203e+06   -4.67709e+06   -4.54572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12779e+02   -2.10568e+02   -4.83885e+01    5.02324e-06

           Step           Time
        6995000    13990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15235e+04    6.00013e+04    4.12399e+04    3.60629e+03   -9.52485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84541e+04    3.78585e+05    9.46615e+05   -5.81144e+04   -7.30574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10880e+04   -5.86227e+06    1.18283e+06   -4.67944e+06   -4.54565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12992e+02   -2.10767e+02   -1.87569e+00    5.09450e-06

           Step           Time
        7000000    14000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15316e+04    6.07492e+04    4.10597e+04    3.72528e+03   -9.55545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81686e+04    3.78357e+05    9.49417e+05   -5.81424e+04   -7.30517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13040e+04   -5.85856e+06    1.18331e+06   -4.67525e+06   -4.54548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.10971e+02    9.05441e+00    5.13547e-06

           Step           Time
        7005000    14010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14586e+04    6.00952e+04    4.12502e+04    3.67708e+03   -9.38838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82668e+04    3.78623e+05    9.44070e+05   -5.81868e+04   -7.30336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13107e+04   -5.86218e+06    1.18248e+06   -4.67970e+06   -4.54547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.11293e+02   -1.66497e+01    5.13816e-06

           Step           Time
        7010000    14020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16340e+04    5.96971e+04    4.11665e+04    3.55984e+03   -9.42564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81691e+04    3.78975e+05    9.48351e+05   -5.81553e+04   -7.30662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10263e+04   -5.86162e+06    1.18245e+06   -4.67917e+06   -4.54538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12891e+02   -2.11065e+02   -1.82846e+00    5.09871e-06

           Step           Time
        7015000    14030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20767e+04    6.01612e+04    4.09885e+04    3.55370e+03   -9.17613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83325e+04    3.77729e+05    9.46837e+05   -5.81594e+04   -7.30413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12322e+04   -5.86056e+06    1.18141e+06   -4.67915e+06   -4.54525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12615e+02   -2.11094e+02    1.74839e+01    5.05276e-06

           Step           Time
        7020000    14040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16393e+04    5.99641e+04    4.12306e+04    3.63861e+03   -9.45965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83471e+04    3.78918e+05    9.47132e+05   -5.81931e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08068e+04   -5.86129e+06    1.18303e+06   -4.67826e+06   -4.54522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.11338e+02    5.43459e+00    5.00659e-06

           Step           Time
        7025000    14050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17542e+04    6.02768e+04    4.10761e+04    3.60855e+03   -9.43048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82586e+04    3.79578e+05    9.48117e+05   -5.81473e+04   -7.29910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08788e+04   -5.85313e+06    1.18142e+06   -4.67171e+06   -4.54513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12618e+02   -2.11006e+02    4.02881e+01    5.17065e-06

           Step           Time
        7030000    14060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16385e+04    6.08506e+04    4.11937e+04    3.66348e+03   -9.65913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82446e+04    3.79351e+05    9.47545e+05   -5.81582e+04   -7.30482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15137e+04   -5.85864e+06    1.18288e+06   -4.67576e+06   -4.54500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.11085e+02    2.62950e+01    5.18250e-06

           Step           Time
        7035000    14070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21053e+04    5.98866e+04    4.09273e+04    3.74728e+03   -9.38934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82247e+04    3.78935e+05    9.47130e+05   -5.81300e+04   -7.30657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12008e+04   -5.86193e+06    1.18239e+06   -4.67954e+06   -4.54496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12876e+02   -2.10881e+02   -4.26480e+01    5.14252e-06

           Step           Time
        7040000    14080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18610e+04    5.98811e+04    4.11865e+04    3.66426e+03   -9.52705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82119e+04    3.77658e+05    9.51559e+05   -5.81798e+04   -7.31245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11129e+04   -5.86503e+06    1.18011e+06   -4.68491e+06   -4.54487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12273e+02   -2.11242e+02    1.77502e+01    5.10495e-06

           Step           Time
        7045000    14090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16797e+04    5.96311e+04    4.13425e+04    3.61888e+03   -9.55086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84240e+04    3.78440e+05    9.48267e+05   -5.81867e+04   -7.31253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12388e+04   -5.86763e+06    1.18245e+06   -4.68517e+06   -4.54482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12892e+02   -2.11292e+02    2.12057e+01    5.11218e-06

           Step           Time
        7050000    14100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12799e+04    6.02920e+04    4.15381e+04    3.73634e+03   -9.56504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82270e+04    3.78929e+05    9.52098e+05   -5.80773e+04   -7.30817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11060e+04   -5.85860e+06    1.18282e+06   -4.67578e+06   -4.54472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12990e+02   -2.10499e+02    3.62288e+01    5.10655e-06

           Step           Time
        7055000    14110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14837e+04    5.97470e+04    4.09338e+04    3.63512e+03   -9.35153e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82115e+04    3.79526e+05    9.50240e+05   -5.81990e+04   -7.31354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12582e+04   -5.86606e+06    1.18217e+06   -4.68388e+06   -4.54457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12818e+02   -2.11381e+02    8.39195e+00    5.11129e-06

           Step           Time
        7060000    14120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15305e+04    6.01215e+04    4.10615e+04    3.77284e+03   -9.49324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82498e+04    3.79254e+05    9.47332e+05   -5.82332e+04   -7.30516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09798e+04   -5.86058e+06    1.18174e+06   -4.67885e+06   -4.54455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.11629e+02   -1.68238e+01    5.11290e-06

           Step           Time
        7065000    14130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14886e+04    6.03384e+04    4.12926e+04    3.70094e+03   -9.45122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83154e+04    3.78282e+05    9.50584e+05   -5.82181e+04   -7.30756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12574e+04   -5.85997e+06    1.18162e+06   -4.67835e+06   -4.54441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12672e+02   -2.11520e+02    7.59023e+01    5.11885e-06

           Step           Time
        7070000    14140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13320e+04    6.05793e+04    4.06447e+04    3.84033e+03   -9.62409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82314e+04    3.79310e+05    9.47742e+05   -5.81383e+04   -7.30153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14488e+04   -5.85617e+06    1.18785e+06   -4.66832e+06   -4.54438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14320e+02   -2.10941e+02    4.72007e+01    5.08822e-06

           Step           Time
        7075000    14150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15763e+04    5.95692e+04    4.09206e+04    3.70564e+03   -9.59522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82324e+04    3.78930e+05    9.47819e+05   -5.81822e+04   -7.30495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08911e+04   -5.86108e+06    1.18389e+06   -4.67719e+06   -4.54429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13272e+02   -2.11259e+02    1.50246e+01    5.17703e-06

           Step           Time
        7080000    14160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18840e+04    6.02246e+04    4.09983e+04    3.88391e+03   -9.51367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81380e+04    3.79349e+05    9.49865e+05   -5.80924e+04   -7.30453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15579e+04   -5.85623e+06    1.18090e+06   -4.67533e+06   -4.54412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12481e+02   -2.10608e+02    5.86124e+01    5.08948e-06

           Step           Time
        7085000    14170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16061e+04    6.01799e+04    4.11069e+04    3.62087e+03   -9.44641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83088e+04    3.78255e+05    9.45328e+05   -5.82145e+04   -7.30658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08146e+04   -5.86502e+06    1.18471e+06   -4.68031e+06   -4.54416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13490e+02   -2.11493e+02   -2.28608e+01    5.18075e-06

           Step           Time
        7090000    14180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17753e+04    6.00287e+04    4.09590e+04    3.68133e+03   -9.53955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83478e+04    3.78708e+05    9.42085e+05   -5.80774e+04   -7.30032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11330e+04   -5.86122e+06    1.18337e+06   -4.67786e+06   -4.54402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13133e+02   -2.10500e+02   -7.34903e+01    5.14333e-06

           Step           Time
        7095000    14190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14439e+04    6.05723e+04    4.10786e+04    3.66914e+03   -9.50849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82751e+04    3.78222e+05    9.46380e+05   -5.82070e+04   -7.30339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07564e+04   -5.86071e+06    1.18137e+06   -4.67934e+06   -4.54400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12606e+02   -2.11439e+02    1.74845e+01    5.12240e-06

           Step           Time
        7100000    14200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16262e+04    6.05488e+04    4.11675e+04    3.62356e+03   -9.24277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82878e+04    3.78786e+05    9.44795e+05   -5.81160e+04   -7.30507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11361e+04   -5.86246e+06    1.18230e+06   -4.68016e+06   -4.54386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12851e+02   -2.10779e+02   -1.62321e+01    5.11086e-06

           Step           Time
        7105000    14210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17258e+04    5.97552e+04    4.11888e+04    3.70213e+03   -9.29625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.87066e+04    3.78504e+05    9.47061e+05   -5.81948e+04   -7.30911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11481e+04   -5.86481e+06    1.18229e+06   -4.68252e+06   -4.54384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12848e+02   -2.11351e+02   -7.40236e+00    5.23172e-06

           Step           Time
        7110000    14220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17369e+04    6.03052e+04    4.11092e+04    3.78084e+03   -9.34806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84749e+04    3.79097e+05    9.47465e+05   -5.81348e+04   -7.30722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08265e+04   -5.86191e+06    1.18348e+06   -4.67843e+06   -4.54372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.10915e+02   -1.51226e+01    5.04521e-06

Writing checkpoint, step 7112900 at Tue Sep 10 08:35:34 2024


           Step           Time
        7115000    14230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20572e+04    6.05552e+04    4.13771e+04    3.68837e+03   -9.55340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82328e+04    3.78255e+05    9.49872e+05   -5.81501e+04   -7.30419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12255e+04   -5.85663e+06    1.17955e+06   -4.67709e+06   -4.54366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12122e+02   -2.11026e+02    2.96475e+01    5.16795e-06

           Step           Time
        7120000    14240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14452e+04    6.05798e+04    4.08715e+04    3.60222e+03   -9.31854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82061e+04    3.78851e+05    9.48549e+05   -5.82049e+04   -7.30562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11678e+04   -5.85987e+06    1.18082e+06   -4.67906e+06   -4.54354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12459e+02   -2.11424e+02    4.32955e+01    5.14285e-06

           Step           Time
        7125000    14250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19593e+04    6.04475e+04    4.14789e+04    3.63060e+03   -9.45478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81381e+04    3.78761e+05    9.44374e+05   -5.80589e+04   -7.30001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12784e+04   -5.85746e+06    1.18238e+06   -4.67508e+06   -4.54351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12873e+02   -2.10366e+02   -8.47045e+01    5.17688e-06

           Step           Time
        7130000    14260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15353e+04    6.00553e+04    4.10780e+04    3.60755e+03   -9.41141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83335e+04    3.79478e+05    9.44408e+05   -5.81506e+04   -7.30185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15861e+04   -5.85933e+06    1.18493e+06   -4.67441e+06   -4.54348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13546e+02   -2.11030e+02   -1.28017e+01    5.09205e-06

           Step           Time
        7135000    14270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20460e+04    6.07922e+04    4.11307e+04    3.57482e+03   -9.26912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82539e+04    3.78229e+05    9.48599e+05   -5.81394e+04   -7.30435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11809e+04   -5.85795e+06    1.18555e+06   -4.67240e+06   -4.54330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13712e+02   -2.10949e+02   -8.45863e+00    5.15573e-06

           Step           Time
        7140000    14280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17336e+04    6.05394e+04    4.10132e+04    3.65464e+03   -9.47657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83760e+04    3.79058e+05    9.44454e+05   -5.81269e+04   -7.30373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09815e+04   -5.86153e+06    1.18435e+06   -4.67718e+06   -4.54320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.10858e+02   -2.53462e+01    5.17249e-06

           Step           Time
        7145000    14290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16296e+04    6.05849e+04    4.10701e+04    3.65921e+03   -9.33857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82460e+04    3.79246e+05    9.49712e+05   -5.81910e+04   -7.30711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13170e+04   -5.85918e+06    1.18311e+06   -4.67606e+06   -4.54313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.11323e+02    7.32053e+01    5.20951e-06

           Step           Time
        7150000    14300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16338e+04    5.98849e+04    4.15280e+04    3.68649e+03   -9.34407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81115e+04    3.78652e+05    9.44793e+05   -5.81475e+04   -7.30260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11196e+04   -5.86068e+06    1.18192e+06   -4.67876e+06   -4.54308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12752e+02   -2.11008e+02   -3.04663e+01    5.24155e-06

           Step           Time
        7155000    14310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17767e+04    6.05658e+04    4.11704e+04    3.71065e+03   -9.44954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83792e+04    3.78834e+05    9.48860e+05   -5.81574e+04   -7.30300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10916e+04   -5.85622e+06    1.18176e+06   -4.67446e+06   -4.54289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12708e+02   -2.11079e+02    3.39352e+01    5.03994e-06

           Step           Time
        7160000    14320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14194e+04    6.02551e+04    4.12236e+04    3.57632e+03   -9.46203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84842e+04    3.79458e+05    9.43190e+05   -5.81047e+04   -7.29844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12586e+04   -5.85714e+06    1.18284e+06   -4.67430e+06   -4.54287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12995e+02   -2.10698e+02   -3.36968e+01    5.17222e-06

           Step           Time
        7165000    14330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16021e+04    6.04200e+04    4.12247e+04    3.71143e+03   -9.50140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83336e+04    3.79930e+05    9.47312e+05   -5.81612e+04   -7.30057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10507e+04   -5.85464e+06    1.18346e+06   -4.67118e+06   -4.54273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13158e+02   -2.11107e+02    2.01189e+01    5.16719e-06

           Step           Time
        7170000    14340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12599e+04    6.02262e+04    4.11274e+04    3.73939e+03   -9.41615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83026e+04    3.78770e+05    9.47226e+05   -5.81610e+04   -7.30408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11802e+04   -5.85982e+06    1.18304e+06   -4.67678e+06   -4.54275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.11106e+02    9.56037e+00    5.08746e-06

           Step           Time
        7175000    14350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17732e+04    6.03279e+04    4.14332e+04    3.65985e+03   -9.56883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83572e+04    3.77923e+05    9.46507e+05   -5.82414e+04   -7.30153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10287e+04   -5.85833e+06    1.18723e+06   -4.67110e+06   -4.54265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14157e+02   -2.11689e+02    2.89993e+01    5.19875e-06

           Step           Time
        7180000    14360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14439e+04    5.95855e+04    4.09399e+04    3.83268e+03   -9.77040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80204e+04    3.78458e+05    9.46217e+05   -5.81494e+04   -7.30918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08483e+04   -5.86775e+06    1.18061e+06   -4.68714e+06   -4.54261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12405e+02   -2.11021e+02   -6.30446e+01    5.22813e-06

           Step           Time
        7185000    14370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15830e+04    6.07229e+04    4.10669e+04    3.78302e+03   -9.53663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82269e+04    3.79031e+05    9.46986e+05   -5.81615e+04   -7.30171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08515e+04   -5.85716e+06    1.18296e+06   -4.67420e+06   -4.54244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.11109e+02    3.11505e+01    5.20900e-06

           Step           Time
        7190000    14380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15383e+04    6.03477e+04    4.11606e+04    3.64586e+03   -9.63983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83098e+04    3.78720e+05    9.50048e+05   -5.80694e+04   -7.30776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10348e+04   -5.86066e+06    1.18330e+06   -4.67736e+06   -4.54237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13116e+02   -2.10442e+02    2.15548e+01    5.20433e-06

           Step           Time
        7195000    14390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18213e+04    6.03146e+04    4.10133e+04    3.75824e+03   -9.39932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83780e+04    3.78583e+05    9.51238e+05   -5.82224e+04   -7.31124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10201e+04   -5.86274e+06    1.18321e+06   -4.67952e+06   -4.54228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.11551e+02    7.95312e+01    5.19730e-06

           Step           Time
        7200000    14400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15405e+04    6.02670e+04    4.09902e+04    3.68163e+03   -9.47414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82846e+04    3.79277e+05    9.46596e+05   -5.81752e+04   -7.30515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08752e+04   -5.86129e+06    1.18385e+06   -4.67744e+06   -4.54220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.11208e+02    3.22379e+01    5.14218e-06

           Step           Time
        7205000    14410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13327e+04    6.00224e+04    4.12087e+04    3.69612e+03   -9.57655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83462e+04    3.79162e+05    9.47526e+05   -5.82526e+04   -7.30784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09162e+04   -5.86346e+06    1.18085e+06   -4.68261e+06   -4.54213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12468e+02   -2.11770e+02    2.21055e+01    5.09809e-06

           Step           Time
        7210000    14420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14795e+04    6.03694e+04    4.12230e+04    3.78133e+03   -9.86613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82693e+04    3.78277e+05    9.49706e+05   -5.82225e+04   -7.30902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10635e+04   -5.86294e+06    1.18278e+06   -4.68016e+06   -4.54204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.11552e+02    5.31945e+01    5.22775e-06

           Step           Time
        7215000    14430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17240e+04    5.97403e+04    4.11488e+04    3.56156e+03   -9.51944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80395e+04    3.80102e+05    9.46528e+05   -5.81157e+04   -7.30742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09001e+04   -5.86331e+06    1.18195e+06   -4.68136e+06   -4.54203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.10777e+02   -3.89363e+01    5.14627e-06

           Step           Time
        7220000    14440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15923e+04    5.92777e+04    4.09035e+04    3.58336e+03   -9.43873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81382e+04    3.79854e+05    9.48969e+05   -5.81590e+04   -7.31181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10552e+04   -5.86603e+06    1.18066e+06   -4.68537e+06   -4.54189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12419e+02   -2.11091e+02   -2.05556e+01    5.15152e-06

           Step           Time
        7225000    14450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17109e+04    5.96468e+04    4.09650e+04    3.60853e+03   -9.42696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83034e+04    3.79446e+05    9.44936e+05   -5.80947e+04   -7.30335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13782e+04   -5.86087e+06    1.18096e+06   -4.67992e+06   -4.54183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.10625e+02   -2.91225e+01    5.27677e-06

           Step           Time
        7230000    14460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12144e+04    6.01936e+04    4.13295e+04    3.77525e+03   -9.37527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82948e+04    3.79505e+05    9.51087e+05   -5.82012e+04   -7.30938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12551e+04   -5.86030e+06    1.18065e+06   -4.67965e+06   -4.54176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12416e+02   -2.11397e+02    8.75816e+01    5.17986e-06

           Step           Time
        7235000    14470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17622e+04    5.94083e+04    4.13433e+04    3.53849e+03   -9.51948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79378e+04    3.80344e+05    9.44348e+05   -5.81059e+04   -7.30434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11301e+04   -5.86215e+06    1.18148e+06   -4.68067e+06   -4.54172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.10706e+02   -7.36979e+01    5.23387e-06

           Step           Time
        7240000    14480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19499e+04    6.11364e+04    4.14085e+04    3.52275e+03   -9.61214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79880e+04    3.78949e+05    9.45667e+05   -5.81676e+04   -7.29946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09873e+04   -5.85563e+06    1.18516e+06   -4.67047e+06   -4.54167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13609e+02   -2.11153e+02   -2.71373e+01    5.28876e-06

           Step           Time
        7245000    14490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22970e+04    6.04708e+04    4.11428e+04    3.62457e+03   -9.60419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80728e+04    3.78693e+05    9.45751e+05   -5.80938e+04   -7.30093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09348e+04   -5.85764e+06    1.18175e+06   -4.67589e+06   -4.54150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.10618e+02   -8.54759e+01    5.16287e-06

           Step           Time
        7250000    14500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18724e+04    5.97691e+04    4.10015e+04    3.76453e+03   -9.51884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81572e+04    3.79223e+05    9.49231e+05   -5.81742e+04   -7.30964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12943e+04   -5.86302e+06    1.18358e+06   -4.67944e+06   -4.54141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.11201e+02   -1.43094e+01    5.13981e-06

           Step           Time
        7255000    14510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15959e+04    6.07818e+04    4.11001e+04    3.68364e+03   -9.42347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82549e+04    3.79163e+05    9.47223e+05   -5.81712e+04   -7.30584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07756e+04   -5.86086e+06    1.18293e+06   -4.67793e+06   -4.54128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.11179e+02   -3.39674e+01    5.18221e-06

           Step           Time
        7260000    14520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16882e+04    5.93454e+04    4.10150e+04    3.63824e+03   -9.36313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82765e+04    3.79221e+05    9.51704e+05   -5.81760e+04   -7.31541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11081e+04   -5.86695e+06    1.18182e+06   -4.68513e+06   -4.54131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12725e+02   -2.11214e+02    3.94931e+01    5.11387e-06

           Step           Time
        7265000    14530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16808e+04    6.04236e+04    4.12784e+04    3.76568e+03   -9.52840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83928e+04    3.78302e+05    9.48338e+05   -5.80622e+04   -7.30146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12686e+04   -5.85561e+06    1.18400e+06   -4.67160e+06   -4.54121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13301e+02   -2.10390e+02    2.25025e+01    5.20453e-06

           Step           Time
        7270000    14540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12470e+04    6.00123e+04    4.10369e+04    3.66396e+03   -9.53098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82369e+04    3.78513e+05    9.45916e+05   -5.81134e+04   -7.30558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11498e+04   -5.86345e+06    1.18023e+06   -4.68322e+06   -4.54118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12303e+02   -2.10761e+02   -3.90840e+01    5.36876e-06

           Step           Time
        7275000    14550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20021e+04    6.05972e+04    4.12891e+04    3.71528e+03   -9.59631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80951e+04    3.78636e+05    9.47819e+05   -5.81858e+04   -7.30420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10455e+04   -5.85878e+06    1.18444e+06   -4.67434e+06   -4.54108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.11285e+02    5.14037e+00    5.24782e-06

           Step           Time
        7280000    14560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18254e+04    6.01922e+04    4.08207e+04    3.82598e+03   -9.55914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79581e+04    3.78216e+05    9.48561e+05   -5.81870e+04   -7.30852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10393e+04   -5.86383e+06    1.18073e+06   -4.68310e+06   -4.54100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12437e+02   -2.11294e+02   -2.14964e+01    5.20342e-06

Writing checkpoint, step 7281800 at Tue Sep 10 08:50:33 2024


           Step           Time
        7285000    14570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18085e+04    6.03755e+04    4.12317e+04    3.67112e+03   -9.46504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81751e+04    3.78495e+05    9.46951e+05   -5.81214e+04   -7.30593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11548e+04   -5.86165e+06    1.18190e+06   -4.67975e+06   -4.54086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12746e+02   -2.10818e+02   -1.88643e+01    5.30002e-06

           Step           Time
        7290000    14580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14896e+04    6.08758e+04    4.08106e+04    3.69498e+03   -9.55141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84197e+04    3.78333e+05    9.48822e+05   -5.81458e+04   -7.30564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12853e+04   -5.85960e+06    1.18365e+06   -4.67596e+06   -4.54080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.10996e+02    4.09140e+01    5.23435e-06

           Step           Time
        7295000    14590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17173e+04    6.12436e+04    4.12420e+04    3.67556e+03   -9.68482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82805e+04    3.78495e+05    9.46936e+05   -5.81286e+04   -7.30171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07904e+04   -5.85714e+06    1.18462e+06   -4.67252e+06   -4.54076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.10871e+02    1.69315e+01    5.33443e-06

           Step           Time
        7300000    14600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14137e+04    6.11195e+04    4.08334e+04    3.63758e+03   -9.46208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81693e+04    3.77425e+05    9.46200e+05   -5.81328e+04   -7.30187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12475e+04   -5.85942e+06    1.18094e+06   -4.67848e+06   -4.54057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12491e+02   -2.10901e+02    4.34094e+00    5.27469e-06

           Step           Time
        7305000    14610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15166e+04    5.98115e+04    4.10291e+04    3.63102e+03   -9.34378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83455e+04    3.78623e+05    9.47170e+05   -5.81699e+04   -7.30599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12759e+04   -5.86210e+06    1.18077e+06   -4.68133e+06   -4.54057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12446e+02   -2.11170e+02   -3.39414e+01    5.21591e-06

           Step           Time
        7310000    14620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16281e+04    6.06789e+04    4.10981e+04    3.82521e+03   -9.36788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82778e+04    3.78364e+05    9.49377e+05   -5.81782e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11235e+04   -5.85717e+06    1.18535e+06   -4.67182e+06   -4.54046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13659e+02   -2.11230e+02    6.49948e+01    5.17376e-06

           Step           Time
        7315000    14630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13631e+04    6.03488e+04    4.06813e+04    3.63223e+03   -9.32499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81354e+04    3.78966e+05    9.45856e+05   -5.81174e+04   -7.30392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08731e+04   -5.86151e+06    1.18146e+06   -4.68005e+06   -4.54035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12630e+02   -2.10789e+02   -5.10956e+01    5.19631e-06

           Step           Time
        7320000    14640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17137e+04    6.06398e+04    4.13221e+04    3.83785e+03   -9.57542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81397e+04    3.78417e+05    9.46584e+05   -5.82031e+04   -7.30583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11484e+04   -5.86180e+06    1.18243e+06   -4.67937e+06   -4.54028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.11411e+02   -8.04153e+00    5.29952e-06

           Step           Time
        7325000    14650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14828e+04    6.00361e+04    4.12710e+04    3.75587e+03   -9.68918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83619e+04    3.78050e+05    9.44487e+05   -5.81010e+04   -7.29908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09304e+04   -5.85850e+06    1.18478e+06   -4.67372e+06   -4.54025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13507e+02   -2.10671e+02   -4.37241e+01    5.27074e-06

           Step           Time
        7330000    14660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13823e+04    6.01478e+04    4.08006e+04    3.76188e+03   -9.51523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82233e+04    3.78410e+05    9.43195e+05   -5.81854e+04   -7.30215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06859e+04   -5.86324e+06    1.18269e+06   -4.68056e+06   -4.54015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.11283e+02   -5.02525e+01    5.28671e-06

           Step           Time
        7335000    14670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15581e+04    6.04008e+04    4.13716e+04    3.70690e+03   -9.44870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82736e+04    3.78261e+05    9.50252e+05   -5.81707e+04   -7.30899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08799e+04   -5.86191e+06    1.18358e+06   -4.67833e+06   -4.54001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.11176e+02    6.62648e+01    5.25304e-06

           Step           Time
        7340000    14680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15725e+04    6.01968e+04    4.08646e+04    3.75766e+03   -9.51257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82995e+04    3.78277e+05    9.45028e+05   -5.81421e+04   -7.30331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09621e+04   -5.86200e+06    1.18658e+06   -4.67542e+06   -4.53996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13985e+02   -2.10969e+02   -3.69646e+01    5.23077e-06

           Step           Time
        7345000    14690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14231e+04    6.04450e+04    4.11464e+04    3.74640e+03   -9.64083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80030e+04    3.79062e+05    9.45879e+05   -5.80790e+04   -7.30469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12773e+04   -5.86143e+06    1.18136e+06   -4.68007e+06   -4.53988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12603e+02   -2.10511e+02   -4.63673e+01    5.28156e-06

           Step           Time
        7350000    14700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18307e+04    6.02758e+04    4.10540e+04    3.54868e+03   -9.61800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85159e+04    3.78426e+05    9.49650e+05   -5.81115e+04   -7.30938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10499e+04   -5.86276e+06    1.18279e+06   -4.67996e+06   -4.53967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.10747e+02    2.00752e+01    5.15673e-06

           Step           Time
        7355000    14710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19289e+04    6.06599e+04    4.12154e+04    3.70886e+03   -9.64976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80754e+04    3.77506e+05    9.37744e+05   -5.80943e+04   -7.29639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12736e+04   -5.86202e+06    1.18512e+06   -4.67690e+06   -4.53971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13598e+02   -2.10622e+02   -1.62285e+02    5.23795e-06

           Step           Time
        7360000    14720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20438e+04    6.00616e+04    4.12284e+04    3.63908e+03   -9.62272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80794e+04    3.78114e+05    9.44882e+05   -5.80725e+04   -7.30389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12818e+04   -5.86226e+06    1.18110e+06   -4.68116e+06   -4.53962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.10465e+02   -1.01248e+02    5.25978e-06

           Step           Time
        7365000    14730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20470e+04    6.06109e+04    4.09931e+04    3.78732e+03   -9.68987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82077e+04    3.78330e+05    9.47920e+05   -5.81170e+04   -7.30604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14006e+04   -5.86055e+06    1.18317e+06   -4.67738e+06   -4.53941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13083e+02   -2.10787e+02   -4.62887e+01    5.20865e-06

           Step           Time
        7370000    14740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14714e+04    6.00738e+04    4.12725e+04    3.63286e+03   -9.58316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83139e+04    3.79254e+05    9.49369e+05   -5.81009e+04   -7.30708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11904e+04   -5.86019e+06    1.18239e+06   -4.67780e+06   -4.53949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12875e+02   -2.10670e+02    2.57226e+01    5.25567e-06

           Step           Time
        7375000    14750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16567e+04    6.02487e+04    4.12765e+04    3.78795e+03   -9.51082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82392e+04    3.79465e+05    9.43215e+05   -5.81098e+04   -7.30017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10481e+04   -5.85885e+06    1.18421e+06   -4.67464e+06   -4.53928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13356e+02   -2.10735e+02   -7.53515e+01    5.22250e-06

           Step           Time
        7380000    14760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18992e+04    6.10379e+04    4.10447e+04    3.61682e+03   -9.45172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82318e+04    3.78622e+05    9.44686e+05   -5.80542e+04   -7.29827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10772e+04   -5.85556e+06    1.18234e+06   -4.67322e+06   -4.53920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.10332e+02   -2.02356e+01    5.22231e-06

           Step           Time
        7385000    14770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18420e+04    6.07154e+04    4.10134e+04    3.70491e+03   -9.26190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82208e+04    3.78314e+05    9.47667e+05   -5.81978e+04   -7.30148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08930e+04   -5.85657e+06    1.18256e+06   -4.67401e+06   -4.53909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.11372e+02    4.08923e+01    5.24430e-06

           Step           Time
        7390000    14780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15672e+04    6.02485e+04    4.12638e+04    3.75184e+03   -9.49140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81177e+04    3.79238e+05    9.48893e+05   -5.81916e+04   -7.30834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08355e+04   -5.86210e+06    1.18324e+06   -4.67886e+06   -4.53904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.11327e+02   -2.94535e+01    5.16526e-06

           Step           Time
        7395000    14790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14779e+04    5.92280e+04    4.06498e+04    3.73717e+03   -9.20374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82061e+04    3.79140e+05    9.47638e+05   -5.82168e+04   -7.31195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08789e+04   -5.86842e+06    1.17939e+06   -4.68903e+06   -4.53900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12081e+02   -2.11510e+02   -1.31326e+01    5.13380e-06

           Step           Time
        7400000    14800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15212e+04    5.95302e+04    4.12119e+04    3.81239e+03   -9.40420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83398e+04    3.79243e+05    9.46085e+05   -5.82211e+04   -7.30427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12727e+04   -5.86088e+06    1.17884e+06   -4.68204e+06   -4.53888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11935e+02   -2.11541e+02    8.26410e+00    5.16576e-06

           Step           Time
        7405000    14810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14061e+04    6.01154e+04    4.12088e+04    3.72210e+03   -9.21249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80617e+04    3.78017e+05    9.46344e+05   -5.81961e+04   -7.30299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12377e+04   -5.86029e+06    1.18128e+06   -4.67901e+06   -4.53888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12581e+02   -2.11360e+02    1.14856e+01    5.26548e-06

           Step           Time
        7410000    14820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15920e+04    6.06067e+04    4.12627e+04    3.68162e+03   -9.33267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82509e+04    3.78921e+05    9.49943e+05   -5.82360e+04   -7.30957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09508e+04   -5.86193e+06    1.18397e+06   -4.67796e+06   -4.53877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13294e+02   -2.11650e+02    5.15085e+01    5.18790e-06

           Step           Time
        7415000    14830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14811e+04    5.97619e+04    4.12858e+04    3.83800e+03   -9.47608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82628e+04    3.79274e+05    9.48541e+05   -5.82266e+04   -7.30743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10187e+04   -5.86167e+06    1.18070e+06   -4.68097e+06   -4.53863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12427e+02   -2.11581e+02    6.65174e+01    5.26908e-06

           Step           Time
        7420000    14840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13364e+04    6.04858e+04    4.11595e+04    3.53307e+03   -9.55016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81984e+04    3.78959e+05    9.47011e+05   -5.81496e+04   -7.30508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13780e+04   -5.86072e+06    1.18124e+06   -4.67948e+06   -4.53848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12571e+02   -2.11023e+02   -1.03277e+00    5.16057e-06

           Step           Time
        7425000    14850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17499e+04    5.99373e+04    4.11352e+04    3.74192e+03   -9.49982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84034e+04    3.79324e+05    9.50041e+05   -5.81369e+04   -7.30552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13061e+04   -5.85752e+06    1.18162e+06   -4.67590e+06   -4.53836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12671e+02   -2.10931e+02    6.13040e+01    5.08087e-06

           Step           Time
        7430000    14860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13646e+04    5.94521e+04    4.13742e+04    3.92391e+03   -9.24156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83813e+04    3.79426e+05    9.49547e+05   -5.81557e+04   -7.31058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08867e+04   -5.86362e+06    1.18081e+06   -4.68280e+06   -4.53835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12458e+02   -2.11067e+02    2.08821e+01    5.20727e-06

           Step           Time
        7435000    14870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13742e+04    6.06208e+04    4.11682e+04    3.73700e+03   -9.42408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83507e+04    3.79216e+05    9.46558e+05   -5.81167e+04   -7.30385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12211e+04   -5.85914e+06    1.18232e+06   -4.67682e+06   -4.53825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12857e+02   -2.10784e+02    4.51218e+00    5.12984e-06

           Step           Time
        7440000    14880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21369e+04    6.01932e+04    4.11865e+04    3.59933e+03   -9.51857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81193e+04    3.78410e+05    9.49592e+05   -5.82526e+04   -7.31194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07980e+04   -5.86568e+06    1.18544e+06   -4.68024e+06   -4.53824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13682e+02   -2.11770e+02    2.99072e+01    5.21930e-06

           Step           Time
        7445000    14890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15725e+04    6.06597e+04    4.09895e+04    3.77741e+03   -9.68118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82526e+04    3.78496e+05    9.49469e+05   -5.81464e+04   -7.30857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10994e+04   -5.86208e+06    1.18329e+06   -4.67879e+06   -4.53810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13114e+02   -2.11000e+02    3.11457e+01    5.13045e-06

           Step           Time
        7450000    14900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15943e+04    5.97389e+04    4.10282e+04    3.63820e+03   -9.47141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82520e+04    3.78623e+05    9.45630e+05   -5.81864e+04   -7.30337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09460e+04   -5.86158e+06    1.17925e+06   -4.68233e+06   -4.53805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12044e+02   -2.11289e+02   -2.44449e+01    5.25452e-06

Writing checkpoint, step 7450900 at Tue Sep 10 09:05:34 2024


           Step           Time
        7455000    14910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17688e+04    5.99764e+04    4.11992e+04    3.76831e+03   -9.38490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83679e+04    3.79460e+05    9.45022e+05   -5.80858e+04   -7.30027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10597e+04   -5.85712e+06    1.18361e+06   -4.67351e+06   -4.53794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13198e+02   -2.10561e+02   -7.99367e+00    5.17717e-06

           Step           Time
        7460000    14920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15266e+04    6.00892e+04    4.10746e+04    3.72703e+03   -9.41079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82070e+04    3.78142e+05    9.48800e+05   -5.81111e+04   -7.30751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12601e+04   -5.86221e+06    1.18372e+06   -4.67849e+06   -4.53787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13228e+02   -2.10744e+02    4.94127e+00    5.11009e-06

           Step           Time
        7465000    14930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15613e+04    6.01344e+04    4.08691e+04    3.62071e+03   -9.41052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82920e+04    3.79349e+05    9.48953e+05   -5.81896e+04   -7.30986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06586e+04   -5.86402e+06    1.18288e+06   -4.68114e+06   -4.53770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13006e+02   -2.11313e+02    3.58199e+00    5.15334e-06

           Step           Time
        7470000    14940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15205e+04    6.00225e+04    4.08421e+04    3.54973e+03   -9.22549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82246e+04    3.78584e+05    9.50324e+05   -5.81375e+04   -7.30826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10304e+04   -5.86152e+06    1.18217e+06   -4.67936e+06   -4.53766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12816e+02   -2.10935e+02    2.70036e+01    5.21619e-06

           Step           Time
        7475000    14950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12797e+04    6.00588e+04    4.08014e+04    3.64680e+03   -9.31862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82260e+04    3.78988e+05    9.53086e+05   -5.82045e+04   -7.31177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09081e+04   -5.86230e+06    1.18134e+06   -4.68096e+06   -4.53753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12597e+02   -2.11421e+02    1.12021e+02    5.20029e-06

           Step           Time
        7480000    14960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15336e+04    5.99829e+04    4.11248e+04    3.89576e+03   -9.54178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82622e+04    3.79396e+05    9.46965e+05   -5.82310e+04   -7.31074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08362e+04   -5.86651e+06    1.18089e+06   -4.68562e+06   -4.53737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12478e+02   -2.11614e+02    1.01807e+01    5.11811e-06

           Step           Time
        7485000    14970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14535e+04    5.96469e+04    4.07474e+04    3.62209e+03   -9.68281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81915e+04    3.78609e+05    9.49604e+05   -5.82082e+04   -7.31349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12814e+04   -5.86822e+06    1.18178e+06   -4.68645e+06   -4.53739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12713e+02   -2.11448e+02    2.52633e+01    5.19327e-06

           Step           Time
        7490000    14980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14504e+04    6.07383e+04    4.07984e+04    3.59437e+03   -9.46199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81408e+04    3.78810e+05    9.49344e+05   -5.81251e+04   -7.30587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09629e+04   -5.85962e+06    1.18408e+06   -4.67554e+06   -4.53725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.10845e+02    1.87909e+01    5.23463e-06

           Step           Time
        7495000    14990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13553e+04    6.04593e+04    4.09956e+04    3.69552e+03   -9.40299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82534e+04    3.78228e+05    9.47313e+05   -5.81874e+04   -7.30364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11284e+04   -5.85980e+06    1.18104e+06   -4.67876e+06   -4.53715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12519e+02   -2.11297e+02    4.31384e+01    5.14605e-06

           Step           Time
        7500000    15000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19552e+04    6.06518e+04    4.12996e+04    3.71096e+03   -9.35865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80675e+04    3.79006e+05    9.44777e+05   -5.80488e+04   -7.29601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10235e+04   -5.85293e+06    1.18703e+06   -4.66590e+06   -4.53712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14102e+02   -2.10293e+02   -1.76473e+01    5.22735e-06

           Step           Time
        7505000    15010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16991e+04    5.98500e+04    4.11351e+04    3.83185e+03   -9.34871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84232e+04    3.78852e+05    9.45328e+05   -5.81344e+04   -7.30506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13119e+04   -5.86211e+06    1.18253e+06   -4.67959e+06   -4.53702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12911e+02   -2.10913e+02   -4.45534e+01    5.30258e-06

           Step           Time
        7510000    15020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15795e+04    6.03720e+04    4.08070e+04    3.63914e+03   -9.11984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79918e+04    3.78108e+05    9.48730e+05   -5.81608e+04   -7.30636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11059e+04   -5.86131e+06    1.18220e+06   -4.67911e+06   -4.53686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.11104e+02    1.83367e+01    5.21067e-06

           Step           Time
        7515000    15030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17303e+04    5.99095e+04    4.11700e+04    3.64985e+03   -9.32682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82605e+04    3.78901e+05    9.46223e+05   -5.81499e+04   -7.30339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11884e+04   -5.85983e+06    1.18358e+06   -4.67625e+06   -4.53682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.11025e+02    1.43170e+01    5.13085e-06

           Step           Time
        7520000    15040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17728e+04    5.96267e+04    4.10834e+04    3.48479e+03   -9.35272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84521e+04    3.79005e+05    9.40502e+05   -5.81549e+04   -7.29915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09789e+04   -5.86175e+06    1.18188e+06   -4.67987e+06   -4.53670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.11062e+02   -8.16315e+01    5.18511e-06

           Step           Time
        7525000    15050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17566e+04    6.04398e+04    4.10342e+04    3.57832e+03   -9.42400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81380e+04    3.78302e+05    9.50922e+05   -5.81892e+04   -7.31287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10466e+04   -5.86526e+06    1.18103e+06   -4.68424e+06   -4.53652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12515e+02   -2.11310e+02    4.04933e+01    5.23558e-06

           Step           Time
        7530000    15060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17795e+04    6.07375e+04    4.15069e+04    3.70010e+03   -9.38424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81766e+04    3.77556e+05    9.45909e+05   -5.80752e+04   -7.29768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11401e+04   -5.85463e+06    1.18360e+06   -4.67103e+06   -4.53655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13195e+02   -2.10484e+02    4.89599e+00    5.20741e-06

           Step           Time
        7535000    15070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12909e+04    6.05384e+04    4.12554e+04    3.71335e+03   -9.52387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83145e+04    3.78562e+05    9.47960e+05   -5.82157e+04   -7.30372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15642e+04   -5.85826e+06    1.18409e+06   -4.67416e+06   -4.53641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13326e+02   -2.11502e+02    5.61417e+01    5.19957e-06

           Step           Time
        7540000    15080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13413e+04    5.97984e+04    4.11099e+04    3.75661e+03   -9.34603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82209e+04    3.78997e+05    9.51069e+05   -5.82214e+04   -7.31186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08809e+04   -5.86425e+06    1.18428e+06   -4.67997e+06   -4.53638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13375e+02   -2.11544e+02    6.63837e+01    5.15366e-06

           Step           Time
        7545000    15090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13649e+04    6.00167e+04    4.11720e+04    3.75557e+03   -9.38655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82312e+04    3.78917e+05    9.46504e+05   -5.81261e+04   -7.30599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10747e+04   -5.86246e+06    1.17887e+06   -4.68359e+06   -4.53622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11944e+02   -2.10853e+02   -3.46856e+01    5.18202e-06

           Step           Time
        7550000    15100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14044e+04    6.07207e+04    4.07826e+04    3.68263e+03   -9.41036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.87075e+04    3.79369e+05    9.47961e+05   -5.81546e+04   -7.30971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12651e+04   -5.86338e+06    1.18668e+06   -4.67671e+06   -4.53610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14009e+02   -2.11059e+02    2.95718e+01    5.30275e-06

           Step           Time
        7555000    15110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15624e+04    6.01047e+04    4.10538e+04    3.75110e+03   -9.44598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82277e+04    3.78556e+05    9.47068e+05   -5.81553e+04   -7.30198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08296e+04   -5.85843e+06    1.18172e+06   -4.67671e+06   -4.53603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12697e+02   -2.11064e+02    2.24521e+01    5.21806e-06

           Step           Time
        7560000    15120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16666e+04    5.93784e+04    4.12870e+04    3.61324e+03   -9.30096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81994e+04    3.78155e+05    9.46221e+05   -5.82242e+04   -7.30442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14030e+04   -5.86202e+06    1.17726e+06   -4.68477e+06   -4.53593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11516e+02   -2.11564e+02   -1.84987e+01    5.29450e-06

           Step           Time
        7565000    15130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17399e+04    5.99827e+04    4.09372e+04    3.72604e+03   -9.50306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82082e+04    3.78860e+05    9.45278e+05   -5.81791e+04   -7.30298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12143e+04   -5.86072e+06    1.18045e+06   -4.68027e+06   -4.53582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12362e+02   -2.11237e+02   -2.33754e+01    5.30711e-06

           Step           Time
        7570000    15140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13669e+04    6.08696e+04    4.08263e+04    3.70360e+03   -9.41894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81376e+04    3.78133e+05    9.46897e+05   -5.81334e+04   -7.30716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07237e+04   -5.86405e+06    1.18268e+06   -4.68137e+06   -4.53579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12951e+02   -2.10905e+02   -5.29793e+01    5.16145e-06

           Step           Time
        7575000    15150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12575e+04    6.05344e+04    4.09817e+04    3.61795e+03   -9.38776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82283e+04    3.77827e+05    9.51579e+05   -5.81255e+04   -7.30718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10684e+04   -5.85960e+06    1.18592e+06   -4.67368e+06   -4.53567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13810e+02   -2.10848e+02    5.47058e+01    5.27801e-06

           Step           Time
        7580000    15160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17719e+04    6.03518e+04    4.08643e+04    3.67825e+03   -9.51499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81313e+04    3.78098e+05    9.48995e+05   -5.81653e+04   -7.31001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10303e+04   -5.86477e+06    1.18022e+06   -4.68455e+06   -4.53542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12302e+02   -2.11137e+02   -6.33392e+00    5.17731e-06

           Step           Time
        7585000    15170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18900e+04    6.01798e+04    4.11777e+04    3.75698e+03   -9.57261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82290e+04    3.78457e+05    9.47885e+05   -5.80700e+04   -7.30396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14556e+04   -5.85857e+06    1.18158e+06   -4.67699e+06   -4.53536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12660e+02   -2.10446e+02   -2.90923e+01    5.14697e-06

           Step           Time
        7590000    15180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15784e+04    6.00916e+04    4.10413e+04    3.72678e+03   -9.37002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83252e+04    3.78536e+05    9.46799e+05   -5.81100e+04   -7.30550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11153e+04   -5.86177e+06    1.18517e+06   -4.67660e+06   -4.53539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13611e+02   -2.10736e+02   -1.26308e+01    5.24943e-06

           Step           Time
        7595000    15190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17877e+04    6.02802e+04    4.11419e+04    3.60080e+03   -9.58742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81517e+04    3.78895e+05    9.50247e+05   -5.81788e+04   -7.30581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09629e+04   -5.85851e+06    1.18263e+06   -4.67588e+06   -4.53527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12940e+02   -2.11235e+02    3.96768e+01    5.18645e-06

           Step           Time
        7600000    15200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16092e+04    6.02107e+04    4.12685e+04    3.54602e+03   -9.43936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84242e+04    3.78346e+05    9.49072e+05   -5.82346e+04   -7.31112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12808e+04   -5.86503e+06    1.17979e+06   -4.68524e+06   -4.53514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12187e+02   -2.11640e+02    1.25582e+01    5.13188e-06

           Step           Time
        7605000    15210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16594e+04    6.02020e+04    4.14171e+04    3.85010e+03   -9.56927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83356e+04    3.78794e+05    9.47014e+05   -5.80798e+04   -7.30190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15068e+04   -5.85677e+06    1.18155e+06   -4.67522e+06   -4.53506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12652e+02   -2.10518e+02   -6.06933e+00    5.24416e-06

           Step           Time
        7610000    15220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18485e+04    6.00276e+04    4.08252e+04    3.63027e+03   -9.41112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81359e+04    3.78241e+05    9.45778e+05   -5.81505e+04   -7.30074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09924e+04   -5.85882e+06    1.18182e+06   -4.67700e+06   -4.53502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12725e+02   -2.11029e+02   -2.59548e+01    5.22713e-06

           Step           Time
        7615000    15230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17089e+04    6.05406e+04    4.09324e+04    3.69820e+03   -9.28233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81479e+04    3.78249e+05    9.43205e+05   -5.81190e+04   -7.29886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09728e+04   -5.85881e+06    1.18602e+06   -4.67278e+06   -4.53490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13837e+02   -2.10801e+02   -5.85002e+01    5.16384e-06

           Step           Time
        7620000    15240.00000

Writing checkpoint, step 7620000 at Tue Sep 10 09:20:34 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17089e+04    6.07207e+04    4.12252e+04    3.71249e+03   -9.62598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83332e+04    3.78712e+05    9.46221e+05   -5.82182e+04   -7.29960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11643e+04   -5.85565e+06    1.18540e+06   -4.67025e+06   -4.53481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13672e+02   -2.11520e+02    3.46297e+01    5.22769e-06

           Step           Time
        7625000    15250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14775e+04    5.97947e+04    4.08368e+04    3.64187e+03   -9.49263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81785e+04    3.78606e+05    9.48362e+05   -5.82137e+04   -7.31342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10246e+04   -5.86921e+06    1.18107e+06   -4.68813e+06   -4.53474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12527e+02   -2.11488e+02   -2.89173e+01    5.15915e-06

           Step           Time
        7630000    15260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20665e+04    6.08295e+04    4.10471e+04    3.92232e+03   -9.55151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81022e+04    3.77887e+05    9.44116e+05   -5.80829e+04   -7.29962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12615e+04   -5.85802e+06    1.18333e+06   -4.67469e+06   -4.53462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.10540e+02   -3.86051e+01    5.14191e-06

           Step           Time
        7635000    15270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19461e+04    6.05991e+04    4.05967e+04    3.61856e+03   -9.40122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82240e+04    3.78591e+05    9.52486e+05   -5.82487e+04   -7.31390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10577e+04   -5.86443e+06    1.18318e+06   -4.68125e+06   -4.53445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.11742e+02    5.12392e+01    5.20740e-06

           Step           Time
        7640000    15280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16139e+04    6.07427e+04    4.13069e+04    3.73695e+03   -9.49714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83907e+04    3.78449e+05    9.46198e+05   -5.80595e+04   -7.29873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10367e+04   -5.85482e+06    1.18113e+06   -4.67368e+06   -4.53438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12543e+02   -2.10370e+02   -1.47222e+01    5.15651e-06

           Step           Time
        7645000    15290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14733e+04    6.12083e+04    4.10552e+04    3.66080e+03   -9.60827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83076e+04    3.78016e+05    9.49892e+05   -5.81647e+04   -7.30747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11710e+04   -5.86046e+06    1.18038e+06   -4.68008e+06   -4.53429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12344e+02   -2.11133e+02    1.24931e+01    5.20204e-06

           Step           Time
        7650000    15300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16200e+04    6.10584e+04    4.11660e+04    3.82006e+03   -9.51642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85212e+04    3.79057e+05    9.45938e+05   -5.82262e+04   -7.30407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11195e+04   -5.85951e+06    1.18472e+06   -4.67479e+06   -4.53420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13492e+02   -2.11578e+02    2.84149e+01    5.14678e-06

           Step           Time
        7655000    15310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19837e+04    6.05430e+04    4.11309e+04    3.60262e+03   -9.50081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81068e+04    3.77946e+05    9.48566e+05   -5.81507e+04   -7.30510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10115e+04   -5.85986e+06    1.18702e+06   -4.67284e+06   -4.53418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14100e+02   -2.11031e+02   -2.11650e+01    5.26591e-06

           Step           Time
        7660000    15320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19738e+04    6.00159e+04    4.08122e+04    3.73228e+03   -9.62214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82876e+04    3.78270e+05    9.47809e+05   -5.81248e+04   -7.30562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08963e+04   -5.86156e+06    1.18405e+06   -4.67752e+06   -4.53405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13314e+02   -2.10843e+02   -1.26579e+01    5.23288e-06

           Step           Time
        7665000    15330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13049e+04    6.00393e+04    4.08224e+04    3.75469e+03   -9.39606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83481e+04    3.78439e+05    9.50389e+05   -5.81185e+04   -7.30647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14395e+04   -5.85945e+06    1.18359e+06   -4.67586e+06   -4.53398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13192e+02   -2.10797e+02    7.74883e+01    5.13336e-06

           Step           Time
        7670000    15340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17083e+04    6.00512e+04    4.08928e+04    3.71670e+03   -9.62002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83551e+04    3.78045e+05    9.48621e+05   -5.81265e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08765e+04   -5.86066e+06    1.18279e+06   -4.67787e+06   -4.53392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12980e+02   -2.10856e+02   -1.82667e-02    5.16702e-06

           Step           Time
        7675000    15350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11380e+04    6.06347e+04    4.11254e+04    3.68832e+03   -9.37360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81155e+04    3.78364e+05    9.44252e+05   -5.81307e+04   -7.30004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09508e+04   -5.85928e+06    1.17955e+06   -4.67973e+06   -4.53375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12125e+02   -2.10886e+02   -4.58114e+01    5.15732e-06

           Step           Time
        7680000    15360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17681e+04    6.00755e+04    4.10671e+04    3.58211e+03   -9.46759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86337e+04    3.79296e+05    9.50040e+05   -5.81074e+04   -7.30674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07086e+04   -5.85914e+06    1.18145e+06   -4.67769e+06   -4.53375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12628e+02   -2.10717e+02    6.46926e+01    5.15960e-06

           Step           Time
        7685000    15370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15331e+04    6.02607e+04    4.09890e+04    3.63286e+03   -9.50580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81307e+04    3.79072e+05    9.43476e+05   -5.80480e+04   -7.29761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13908e+04   -5.85668e+06    1.18060e+06   -4.67608e+06   -4.53362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12401e+02   -2.10287e+02   -8.08827e+01    5.25795e-06

           Step           Time
        7690000    15380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14896e+04    5.99219e+04    4.08826e+04    3.66105e+03   -9.54590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83384e+04    3.78961e+05    9.50532e+05   -5.81168e+04   -7.31153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08170e+04   -5.86459e+06    1.18078e+06   -4.68381e+06   -4.53347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12450e+02   -2.10785e+02    1.86117e+01    5.17589e-06

           Step           Time
        7695000    15390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15639e+04    6.00457e+04    4.09781e+04    3.60532e+03   -9.48152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80160e+04    3.78488e+05    9.48899e+05   -5.81700e+04   -7.30712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08584e+04   -5.86232e+06    1.18119e+06   -4.68113e+06   -4.53345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12557e+02   -2.11171e+02    1.60170e+00    5.26820e-06

           Step           Time
        7700000    15400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16217e+04    6.00556e+04    4.15105e+04    3.82560e+03   -9.45261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83506e+04    3.78221e+05    9.47426e+05   -5.81087e+04   -7.30632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09393e+04   -5.86193e+06    1.18162e+06   -4.68031e+06   -4.53327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12672e+02   -2.10726e+02   -2.19928e+01    5.21293e-06

           Step           Time
        7705000    15410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17710e+04    6.03626e+04    4.08658e+04    3.52318e+03   -9.42777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80924e+04    3.77548e+05    9.47427e+05   -5.81297e+04   -7.30166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09114e+04   -5.85872e+06    1.18222e+06   -4.67650e+06   -4.53315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.10879e+02    1.92840e+01    5.14933e-06

           Step           Time
        7710000    15420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14953e+04    6.05765e+04    4.10389e+04    3.73475e+03   -9.50213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83141e+04    3.78233e+05    9.44403e+05   -5.81763e+04   -7.30067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10348e+04   -5.85952e+06    1.18284e+06   -4.67668e+06   -4.53317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12995e+02   -2.11217e+02   -1.09872e+01    5.16445e-06

           Step           Time
        7715000    15430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11916e+04    6.00793e+04    4.12269e+04    3.65566e+03   -9.30094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81761e+04    3.78733e+05    9.41031e+05   -5.81453e+04   -7.29937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12388e+04   -5.86149e+06    1.18224e+06   -4.67925e+06   -4.53305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12835e+02   -2.10992e+02   -5.11902e+01    5.21856e-06

           Step           Time
        7720000    15440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16169e+04    5.99463e+04    4.09479e+04    3.64368e+03   -9.50434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81836e+04    3.78550e+05    9.49764e+05   -5.81846e+04   -7.30960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10858e+04   -5.86355e+06    1.18216e+06   -4.68139e+06   -4.53294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12815e+02   -2.11277e+02    3.75055e+01    5.15226e-06

           Step           Time
        7725000    15450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17636e+04    6.02944e+04    4.12941e+04    3.62844e+03   -9.53572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81712e+04    3.78289e+05    9.49594e+05   -5.81362e+04   -7.30678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10869e+04   -5.86033e+06    1.18411e+06   -4.67622e+06   -4.53284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13331e+02   -2.10925e+02    7.03465e+00    5.26638e-06

           Step           Time
        7730000    15460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22391e+04    6.01074e+04    4.09408e+04    3.66011e+03   -9.60789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80100e+04    3.78871e+05    9.44721e+05   -5.81262e+04   -7.30065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14052e+04   -5.85843e+06    1.18391e+06   -4.67452e+06   -4.53283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13277e+02   -2.10853e+02   -5.15252e+01    5.15837e-06

           Step           Time
        7735000    15470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14149e+04    6.02914e+04    4.11437e+04    3.53176e+03   -9.46903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84348e+04    3.77731e+05    9.47106e+05   -5.81517e+04   -7.30734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10514e+04   -5.86426e+06    1.18408e+06   -4.68018e+06   -4.53271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13321e+02   -2.11038e+02    7.51589e-01    5.20103e-06

           Step           Time
        7740000    15480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14800e+04    6.01420e+04    4.11614e+04    3.75634e+03   -9.58922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83943e+04    3.77834e+05    9.46815e+05   -5.81073e+04   -7.30164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10031e+04   -5.85875e+06    1.18170e+06   -4.67705e+06   -4.53264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.10716e+02   -5.25266e+00    5.33459e-06

           Step           Time
        7745000    15490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17271e+04    5.99780e+04    4.12006e+04    3.65607e+03   -9.35011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82587e+04    3.78204e+05    9.45588e+05   -5.81920e+04   -7.30240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08603e+04   -5.86047e+06    1.18087e+06   -4.67960e+06   -4.53255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12472e+02   -2.11330e+02   -1.89466e+01    5.10851e-06

           Step           Time
        7750000    15500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20232e+04    5.92499e+04    4.11906e+04    3.70283e+03   -9.53408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82530e+04    3.78228e+05    9.47492e+05   -5.81817e+04   -7.30529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08582e+04   -5.86200e+06    1.18447e+06   -4.67753e+06   -4.53250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.11256e+02    1.45871e+01    5.14062e-06

           Step           Time
        7755000    15510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13823e+04    6.06147e+04    4.10118e+04    3.81145e+03   -9.51755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82535e+04    3.78643e+05    9.44092e+05   -5.81794e+04   -7.29770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10735e+04   -5.85652e+06    1.18328e+06   -4.67324e+06   -4.53244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.11239e+02    6.90547e+00    5.17932e-06

           Step           Time
        7760000    15520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19436e+04    6.01958e+04    4.11939e+04    3.57346e+03   -9.98322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80970e+04    3.78005e+05    9.50796e+05   -5.82250e+04   -7.30886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13054e+04   -5.86196e+06    1.18261e+06   -4.67934e+06   -4.53235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12934e+02   -2.11570e+02    5.27745e+01    5.33257e-06

           Step           Time
        7765000    15530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15368e+04    6.10492e+04    4.09276e+04    3.55691e+03   -9.43210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83188e+04    3.78160e+05    9.47532e+05   -5.80771e+04   -7.30319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15142e+04   -5.85810e+06    1.18588e+06   -4.67222e+06   -4.53227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13799e+02   -2.10498e+02    9.39900e+00    5.30459e-06

           Step           Time
        7770000    15540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16308e+04    5.96191e+04    4.10145e+04    3.59187e+03   -9.58693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83906e+04    3.79042e+05    9.42267e+05   -5.81382e+04   -7.29898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11618e+04   -5.85999e+06    1.18245e+06   -4.67754e+06   -4.53220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12890e+02   -2.10940e+02   -3.20791e+01    5.20525e-06

           Step           Time
        7775000    15550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18646e+04    6.11461e+04    4.09219e+04    3.69908e+03   -9.48457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83361e+04    3.77616e+05    9.49399e+05   -5.81894e+04   -7.30213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14461e+04   -5.85537e+06    1.18456e+06   -4.67081e+06   -4.53210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.11312e+02    6.74348e+01    5.33185e-06

           Step           Time
        7780000    15560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20321e+04    6.01593e+04    4.09649e+04    3.60526e+03   -9.57924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81691e+04    3.77803e+05    9.47763e+05   -5.82061e+04   -7.30419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10871e+04   -5.86040e+06    1.18139e+06   -4.67901e+06   -4.53203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12611e+02   -2.11433e+02   -2.22948e+01    5.30512e-06

           Step           Time
        7785000    15570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19566e+04    6.00786e+04    4.14436e+04    3.68198e+03   -9.56504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84250e+04    3.78489e+05    9.47942e+05   -5.81216e+04   -7.30508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13184e+04   -5.85944e+06    1.18451e+06   -4.67493e+06   -4.53187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13435e+02   -2.10820e+02    9.36242e+00    5.23962e-06

Writing checkpoint, step 7789000 at Tue Sep 10 09:35:34 2024


           Step           Time
        7790000    15580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18218e+04    6.06778e+04    4.14177e+04    3.63310e+03   -9.71660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82952e+04    3.78202e+05    9.48179e+05   -5.81491e+04   -7.30272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13474e+04   -5.85702e+06    1.18316e+06   -4.67386e+06   -4.53175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13078e+02   -2.11019e+02    2.91342e+01    5.11698e-06

           Step           Time
        7795000    15590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14415e+04    5.97906e+04    4.10922e+04    3.60745e+03   -9.56265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81595e+04    3.78465e+05    9.50146e+05   -5.81546e+04   -7.31084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08226e+04   -5.86503e+06    1.18090e+06   -4.68413e+06   -4.53175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12481e+02   -2.11059e+02    8.86010e+00    5.11562e-06

           Step           Time
        7800000    15600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16469e+04    6.01729e+04    4.11397e+04    3.74196e+03   -9.43270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82037e+04    3.78352e+05    9.48045e+05   -5.81482e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06838e+04   -5.85918e+06    1.18076e+06   -4.67841e+06   -4.53156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12445e+02   -2.11013e+02   -1.20422e+01    5.18215e-06

           Step           Time
        7805000    15610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15980e+04    6.03935e+04    4.08633e+04    3.61446e+03   -9.50996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80541e+04    3.78409e+05    9.53796e+05   -5.81814e+04   -7.31427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07081e+04   -5.86452e+06    1.18145e+06   -4.68307e+06   -4.53151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.11254e+02    6.28044e+01    5.23955e-06

           Step           Time
        7810000    15620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19259e+04    6.07068e+04    4.10710e+04    3.56614e+03   -9.45917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80567e+04    3.78081e+05    9.44690e+05   -5.81637e+04   -7.29971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08909e+04   -5.85835e+06    1.18381e+06   -4.67454e+06   -4.53142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.11125e+02   -1.53869e+01    5.27669e-06

           Step           Time
        7815000    15630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17906e+04    6.04371e+04    4.10878e+04    3.74805e+03   -9.47036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81998e+04    3.78121e+05    9.44054e+05   -5.81416e+04   -7.29966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08986e+04   -5.85893e+06    1.18323e+06   -4.67570e+06   -4.53141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13097e+02   -2.10965e+02   -2.98295e+01    5.19692e-06

           Step           Time
        7820000    15640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18086e+04    5.98432e+04    4.10051e+04    3.73093e+03   -9.54405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81739e+04    3.78792e+05    9.48598e+05   -5.81816e+04   -7.30980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09615e+04   -5.86461e+06    1.18163e+06   -4.68298e+06   -4.53127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12673e+02   -2.11255e+02   -2.28799e+01    5.16582e-06

           Step           Time
        7825000    15650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18485e+04    5.99078e+04    4.11840e+04    3.68261e+03   -9.38532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84108e+04    3.79246e+05    9.52303e+05   -5.82195e+04   -7.30878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06942e+04   -5.85911e+06    1.18292e+06   -4.67619e+06   -4.53119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.11530e+02    9.46127e+01    5.15924e-06

           Step           Time
        7830000    15660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18477e+04    5.94908e+04    4.12017e+04    3.56009e+03   -9.49923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83415e+04    3.78513e+05    9.48629e+05   -5.81225e+04   -7.30755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10872e+04   -5.86250e+06    1.18057e+06   -4.68193e+06   -4.53118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12393e+02   -2.10827e+02   -2.24662e+01    5.26281e-06

           Step           Time
        7835000    15670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22941e+04    6.01775e+04    4.15083e+04    3.70579e+03   -9.50724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82089e+04    3.78677e+05    9.46250e+05   -5.81308e+04   -7.29732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11463e+04   -5.85299e+06    1.18928e+06   -4.66370e+06   -4.53100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14700e+02   -2.10887e+02   -1.49289e+01    5.22404e-06

           Step           Time
        7840000    15680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17338e+04    6.05731e+04    4.11572e+04    3.68420e+03   -9.53734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82122e+04    3.78327e+05    9.48632e+05   -5.81774e+04   -7.30397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08859e+04   -5.85848e+06    1.18304e+06   -4.67544e+06   -4.53098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.11225e+02    2.91752e+01    5.23596e-06

           Step           Time
        7845000    15690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12968e+04    6.00671e+04    4.10601e+04    3.61335e+03   -9.44742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83653e+04    3.79690e+05    9.47752e+05   -5.81959e+04   -7.31066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11090e+04   -5.86535e+06    1.18105e+06   -4.68430e+06   -4.53082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12521e+02   -2.11359e+02   -3.49560e+01    5.15882e-06

           Step           Time
        7850000    15700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17463e+04    5.99373e+04    4.13256e+04    3.64024e+03   -9.56069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82717e+04    3.78644e+05    9.45177e+05   -5.81835e+04   -7.30514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10351e+04   -5.86311e+06    1.18149e+06   -4.68162e+06   -4.53078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.11269e+02   -2.24483e+01    5.23184e-06

           Step           Time
        7855000    15710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16694e+04    6.05002e+04    4.11287e+04    3.57049e+03   -9.50342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80071e+04    3.78488e+05    9.46377e+05   -5.81295e+04   -7.30450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11163e+04   -5.86128e+06    1.18508e+06   -4.67620e+06   -4.53072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13586e+02   -2.10877e+02   -3.69956e+01    5.21197e-06

           Step           Time
        7860000    15720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12316e+04    6.02016e+04    4.08107e+04    3.67119e+03   -9.38541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82045e+04    3.78079e+05    9.50312e+05   -5.81283e+04   -7.30951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08527e+04   -5.86366e+06    1.18546e+06   -4.67820e+06   -4.53068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13689e+02   -2.10869e+02    2.14015e+01    5.30944e-06

           Step           Time
        7865000    15730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15981e+04    6.04617e+04    4.13252e+04    3.71452e+03   -9.60540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81486e+04    3.79036e+05    9.45721e+05   -5.80823e+04   -7.30122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11636e+04   -5.85774e+06    1.18342e+06   -4.67432e+06   -4.53054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13147e+02   -2.10535e+02   -1.59613e+01    5.19017e-06

           Step           Time
        7870000    15740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17735e+04    6.06847e+04    4.12311e+04    3.66871e+03   -9.63752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83083e+04    3.78908e+05    9.49373e+05   -5.81682e+04   -7.30693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11954e+04   -5.85959e+06    1.18613e+06   -4.67346e+06   -4.53038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13864e+02   -2.11158e+02    2.49401e+01    5.19007e-06

           Step           Time
        7875000    15750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19501e+04    6.04659e+04    4.10472e+04    3.71598e+03   -9.44360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82113e+04    3.78409e+05    9.47234e+05   -5.82279e+04   -7.30510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07831e+04   -5.86095e+06    1.18231e+06   -4.67864e+06   -4.53028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12854e+02   -2.11591e+02   -1.43982e+01    5.20369e-06

           Step           Time
        7880000    15760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19495e+04    6.02665e+04    4.11680e+04    3.64155e+03   -9.55838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82614e+04    3.78169e+05    9.49155e+05   -5.81825e+04   -7.30840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09356e+04   -5.86260e+06    1.18546e+06   -4.67714e+06   -4.53022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13688e+02   -2.11261e+02    9.30112e+00    5.24401e-06

           Step           Time
        7885000    15770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18843e+04    6.07987e+04    4.10744e+04    3.63335e+03   -9.64137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82978e+04    3.78005e+05    9.50671e+05   -5.80778e+04   -7.30728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11858e+04   -5.85945e+06    1.18459e+06   -4.67486e+06   -4.53019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13456e+02   -2.10502e+02    9.40536e-01    5.25683e-06

           Step           Time
        7890000    15780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13148e+04    5.96775e+04    4.09685e+04    3.61483e+03   -9.47360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84624e+04    3.79480e+05    9.48074e+05   -5.81488e+04   -7.30337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11950e+04   -5.85821e+06    1.18100e+06   -4.67721e+06   -4.53006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12507e+02   -2.11017e+02    4.55724e+01    5.26961e-06

           Step           Time
        7895000    15790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20287e+04    6.02090e+04    4.12469e+04    3.74190e+03   -9.46751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82621e+04    3.78008e+05    9.42067e+05   -5.81260e+04   -7.29722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10052e+04   -5.85824e+06    1.18608e+06   -4.67216e+06   -4.52994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13852e+02   -2.10851e+02   -8.45283e+01    5.27270e-06

           Step           Time
        7900000    15800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17675e+04    6.07136e+04    4.13118e+04    3.66692e+03   -9.42435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80639e+04    3.78278e+05    9.45668e+05   -5.81534e+04   -7.29882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11825e+04   -5.85575e+06    1.18431e+06   -4.67144e+06   -4.52986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13383e+02   -2.11050e+02   -1.28902e+01    5.11062e-06

           Step           Time
        7905000    15810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16551e+04    5.98173e+04    4.13102e+04    3.56435e+03   -9.61054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83100e+04    3.78856e+05    9.42881e+05   -5.81329e+04   -7.30214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11331e+04   -5.86236e+06    1.18067e+06   -4.68168e+06   -4.52976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12421e+02   -2.10902e+02   -7.69185e+01    5.17047e-06

           Step           Time
        7910000    15820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18190e+04    5.99225e+04    4.12243e+04    3.64890e+03   -9.38596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82527e+04    3.78643e+05    9.50491e+05   -5.82240e+04   -7.30971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09688e+04   -5.86235e+06    1.18142e+06   -4.68093e+06   -4.52966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.11562e+02    6.72348e+01    5.12081e-06

           Step           Time
        7915000    15830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19143e+04    6.01873e+04    4.13461e+04    3.55860e+03   -9.60070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81414e+04    3.78182e+05    9.47971e+05   -5.81846e+04   -7.30443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10383e+04   -5.85988e+06    1.18207e+06   -4.67781e+06   -4.52958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12789e+02   -2.11277e+02    2.53689e+00    5.13521e-06

           Step           Time
        7920000    15840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17285e+04    6.01359e+04    4.10063e+04    3.60985e+03   -9.45739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82801e+04    3.79171e+05    9.44427e+05   -5.81435e+04   -7.30100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09522e+04   -5.85929e+06    1.18189e+06   -4.67740e+06   -4.52951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12742e+02   -2.10979e+02   -3.67387e+01    5.14688e-06

           Step           Time
        7925000    15850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18174e+04    5.94457e+04    4.10929e+04    3.63660e+03   -9.39725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81635e+04    3.78353e+05    9.43987e+05   -5.81468e+04   -7.30044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13130e+04   -5.86017e+06    1.18020e+06   -4.67997e+06   -4.52946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12295e+02   -2.11003e+02   -2.46790e+01    5.27086e-06

           Step           Time
        7930000    15860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19866e+04    5.99172e+04    4.13427e+04    3.56083e+03   -9.57606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79060e+04    3.77988e+05    9.49324e+05   -5.82442e+04   -7.30806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11470e+04   -5.86271e+06    1.18377e+06   -4.67894e+06   -4.52938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.11709e+02   -8.28265e-01    5.16331e-06

           Step           Time
        7935000    15870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20215e+04    5.93971e+04    4.09608e+04    3.62822e+03   -9.53886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81400e+04    3.78874e+05    9.44892e+05   -5.81325e+04   -7.30294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10412e+04   -5.86166e+06    1.18290e+06   -4.67876e+06   -4.52938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.10899e+02   -4.40426e+01    5.17077e-06

           Step           Time
        7940000    15880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16733e+04    6.07575e+04    4.11659e+04    3.58047e+03   -9.58359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82499e+04    3.78782e+05    9.51201e+05   -5.81744e+04   -7.31044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11424e+04   -5.86165e+06    1.18480e+06   -4.67685e+06   -4.52915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13512e+02   -2.11203e+02    4.89694e+01    5.12433e-06

           Step           Time
        7945000    15890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12603e+04    6.04943e+04    4.11690e+04    3.62964e+03   -9.48513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80273e+04    3.78449e+05    9.48806e+05   -5.82064e+04   -7.30903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12970e+04   -5.86359e+06    1.18344e+06   -4.68015e+06   -4.52910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.11435e+02    9.11387e+00    5.24479e-06

           Step           Time
        7950000    15900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18656e+04    6.01314e+04    4.15256e+04    3.69187e+03   -9.56483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82466e+04    3.79412e+05    9.47292e+05   -5.81346e+04   -7.30389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13732e+04   -5.85805e+06    1.18271e+06   -4.67535e+06   -4.52898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12959e+02   -2.10914e+02   -4.66289e+00    5.12619e-06

           Step           Time
        7955000    15910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18729e+04    6.05276e+04    4.12205e+04    3.69331e+03   -9.46430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83671e+04    3.79047e+05    9.44746e+05   -5.81864e+04   -7.30015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10149e+04   -5.85731e+06    1.18622e+06   -4.67109e+06   -4.52890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13889e+02   -2.11289e+02   -1.77110e+01    5.19218e-06

Writing checkpoint, step 7958000 at Tue Sep 10 09:50:33 2024


           Step           Time
        7960000    15920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14531e+04    6.03881e+04    4.11778e+04    3.72060e+03   -9.34325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85572e+04    3.78850e+05    9.50238e+05   -5.81248e+04   -7.30566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11767e+04   -5.85757e+06    1.18380e+06   -4.67377e+06   -4.52886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13247e+02   -2.10843e+02    9.22573e+01    5.17165e-06

           Step           Time
        7965000    15930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13447e+04    6.00387e+04    4.09066e+04    3.68393e+03   -9.42999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83107e+04    3.78393e+05    9.46216e+05   -5.81761e+04   -7.30603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08052e+04   -5.86394e+06    1.18159e+06   -4.68235e+06   -4.52873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12663e+02   -2.11215e+02   -2.92642e+01    5.13044e-06

           Step           Time
        7970000    15940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17318e+04    6.06690e+04    4.11716e+04    3.78125e+03   -9.60494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80724e+04    3.78459e+05    9.51427e+05   -5.81841e+04   -7.31016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14629e+04   -5.86117e+06    1.18345e+06   -4.67772e+06   -4.52861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13155e+02   -2.11273e+02    4.94403e+01    5.16209e-06

           Step           Time
        7975000    15950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13697e+04    5.98138e+04    4.10070e+04    3.53300e+03   -9.39249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82049e+04    3.78887e+05    9.49509e+05   -5.81889e+04   -7.30951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07118e+04   -5.86406e+06    1.17908e+06   -4.68498e+06   -4.52862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11998e+02   -2.11308e+02    3.98760e+01    5.27292e-06

           Step           Time
        7980000    15960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13451e+04    6.05540e+04    4.11739e+04    3.65997e+03   -9.43934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82771e+04    3.78578e+05    9.46117e+05   -5.81461e+04   -7.29966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14270e+04   -5.85611e+06    1.18410e+06   -4.67202e+06   -4.52859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13327e+02   -2.10997e+02    1.98341e+01    5.17812e-06

           Step           Time
        7985000    15970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20889e+04    5.99897e+04    4.09177e+04    3.68268e+03   -9.50574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81116e+04    3.77932e+05    9.47152e+05   -5.81630e+04   -7.30396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10660e+04   -5.86069e+06    1.18186e+06   -4.67884e+06   -4.52842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12734e+02   -2.11120e+02   -3.57652e+01    5.27359e-06

           Step           Time
        7990000    15980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16044e+04    5.96455e+04    4.10926e+04    3.49301e+03   -9.50863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84437e+04    3.78495e+05    9.52348e+05   -5.82056e+04   -7.31320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10714e+04   -5.86472e+06    1.17926e+06   -4.68546e+06   -4.52825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12046e+02   -2.11429e+02    7.43844e+01    5.21361e-06

           Step           Time
        7995000    15990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15515e+04    6.00930e+04    4.11009e+04    3.77691e+03   -9.54593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81291e+04    3.78221e+05    9.46453e+05   -5.81538e+04   -7.30330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09937e+04   -5.86068e+06    1.18411e+06   -4.67656e+06   -4.52828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13331e+02   -2.11053e+02    7.42222e+00    5.24965e-06

           Step           Time
        8000000    16000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20833e+04    5.98805e+04    4.14042e+04    3.65477e+03   -9.78999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82667e+04    3.79316e+05    9.50610e+05   -5.81510e+04   -7.31090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08877e+04   -5.86273e+06    1.18599e+06   -4.67674e+06   -4.52809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13828e+02   -2.11033e+02    1.68675e+01    5.20784e-06

           Step           Time
        8005000    16010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18651e+04    6.00883e+04    4.10279e+04    3.65762e+03   -9.60294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81367e+04    3.78543e+05    9.43444e+05   -5.81201e+04   -7.29649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14156e+04   -5.85604e+06    1.18387e+06   -4.67217e+06   -4.52818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13266e+02   -2.10809e+02   -4.89256e+01    5.24810e-06

           Step           Time
        8010000    16020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18129e+04    5.98388e+04    4.13975e+04    3.72279e+03   -9.45626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80253e+04    3.79509e+05    9.48835e+05   -5.82169e+04   -7.30572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08217e+04   -5.85943e+06    1.18507e+06   -4.67436e+06   -4.52795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13584e+02   -2.11511e+02    1.44523e+01    5.14163e-06

           Step           Time
        8015000    16030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12034e+04    5.94340e+04    4.11387e+04    3.63351e+03   -9.48781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83903e+04    3.79188e+05    9.49557e+05   -5.81886e+04   -7.31219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11175e+04   -5.86620e+06    1.18287e+06   -4.68334e+06   -4.52800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13001e+02   -2.11305e+02    2.50831e+01    5.21933e-06

           Step           Time
        8020000    16040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15451e+04    6.06980e+04    4.11031e+04    3.63645e+03   -9.47118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80358e+04    3.77303e+05    9.48768e+05   -5.82308e+04   -7.31071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09006e+04   -5.86643e+06    1.18208e+06   -4.68435e+06   -4.52787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12793e+02   -2.11612e+02   -4.03196e+01    5.20055e-06

           Step           Time
        8025000    16050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22780e+04    6.00409e+04    4.09879e+04    3.67296e+03   -9.77691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81656e+04    3.78682e+05    9.42859e+05   -5.81146e+04   -7.29466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14475e+04   -5.85442e+06    1.18277e+06   -4.67165e+06   -4.52778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.10769e+02   -6.22316e+01    5.23163e-06

           Step           Time
        8030000    16060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17688e+04    6.00578e+04    4.12925e+04    3.70613e+03   -9.54663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83015e+04    3.78177e+05    9.46504e+05   -5.81895e+04   -7.30411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09494e+04   -5.86109e+06    1.18395e+06   -4.67714e+06   -4.52767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13288e+02   -2.11312e+02   -9.35696e+00    5.17796e-06

           Step           Time
        8035000    16070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14139e+04    6.05695e+04    4.12567e+04    3.80385e+03   -9.55408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85043e+04    3.77885e+05    9.48139e+05   -5.80975e+04   -7.30457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11817e+04   -5.85947e+06    1.18260e+06   -4.67687e+06   -4.52760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.10645e+02    2.02628e+01    5.27471e-06

           Step           Time
        8040000    16080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13804e+04    5.99499e+04    4.11398e+04    3.65026e+03   -9.36228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78980e+04    3.78686e+05    9.51981e+05   -5.81676e+04   -7.31038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10575e+04   -5.86216e+06    1.18058e+06   -4.68158e+06   -4.52758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12396e+02   -2.11153e+02    5.30170e+01    5.25565e-06

           Step           Time
        8045000    16090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12166e+04    6.06570e+04    4.07921e+04    3.55810e+03   -9.52007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83106e+04    3.78360e+05    9.48943e+05   -5.81418e+04   -7.30658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09233e+04   -5.86148e+06    1.18053e+06   -4.68095e+06   -4.52749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12382e+02   -2.10966e+02    1.92360e+01    5.26386e-06

           Step           Time
        8050000    16100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11960e+04    6.07317e+04    4.09309e+04    3.78438e+03   -9.73261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84421e+04    3.78651e+05    9.50252e+05   -5.81715e+04   -7.30493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12020e+04   -5.85764e+06    1.18108e+06   -4.67656e+06   -4.52731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12529e+02   -2.11182e+02    7.38142e+01    5.22595e-06

           Step           Time
        8055000    16110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17149e+04    6.07709e+04    4.08606e+04    3.71738e+03   -9.30672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78547e+04    3.78855e+05    9.52157e+05   -5.82031e+04   -7.31119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12169e+04   -5.86155e+06    1.18582e+06   -4.67573e+06   -4.52726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13784e+02   -2.11411e+02    5.72806e+01    5.30434e-06

           Step           Time
        8060000    16120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19555e+04    6.07142e+04    4.10934e+04    3.68474e+03   -9.40279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80334e+04    3.77896e+05    9.52505e+05   -5.81463e+04   -7.30836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09479e+04   -5.85908e+06    1.18048e+06   -4.67860e+06   -4.52715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12371e+02   -2.10999e+02    6.22995e+01    5.22990e-06

           Step           Time
        8065000    16130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15754e+04    6.01381e+04    4.12172e+04    3.66181e+03   -9.55809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83951e+04    3.78745e+05    9.46292e+05   -5.81523e+04   -7.29956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11426e+04   -5.85610e+06    1.18438e+06   -4.67172e+06   -4.52714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13403e+02   -2.11042e+02    2.40883e+01    5.19519e-06

           Step           Time
        8070000    16140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14972e+04    5.98146e+04    4.13339e+04    3.53317e+03   -9.27733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84596e+04    3.78428e+05    9.47607e+05   -5.81765e+04   -7.30928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11370e+04   -5.86492e+06    1.18328e+06   -4.68165e+06   -4.52701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13111e+02   -2.11218e+02   -4.55384e+00    5.22428e-06

           Step           Time
        8075000    16150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19404e+04    6.06540e+04    4.11831e+04    3.82055e+03   -9.68370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80066e+04    3.78033e+05    9.46795e+05   -5.81818e+04   -7.30557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10936e+04   -5.86191e+06    1.18045e+06   -4.68146e+06   -4.52688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12363e+02   -2.11256e+02   -4.51776e+01    5.28873e-06

           Step           Time
        8080000    16160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21146e+04    6.03054e+04    4.11808e+04    3.79340e+03   -9.58699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83036e+04    3.78269e+05    9.47306e+05   -5.81325e+04   -7.30721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12665e+04   -5.86239e+06    1.18405e+06   -4.67835e+06   -4.52679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13314e+02   -2.10899e+02   -2.59181e+01    5.25403e-06

           Step           Time
        8085000    16170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14153e+04    6.03513e+04    4.12418e+04    3.78073e+03   -9.58629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83257e+04    3.78551e+05    9.45132e+05   -5.80722e+04   -7.30158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13313e+04   -5.85911e+06    1.18484e+06   -4.67428e+06   -4.52678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13522e+02   -2.10462e+02   -4.14385e+01    5.26947e-06

           Step           Time
        8090000    16180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14174e+04    6.01018e+04    4.13842e+04    3.68132e+03   -9.42065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82610e+04    3.78977e+05    9.52342e+05   -5.81715e+04   -7.31232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11430e+04   -5.86260e+06    1.18170e+06   -4.68090e+06   -4.52650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12693e+02   -2.11182e+02    6.27632e+01    5.29139e-06

           Step           Time
        8095000    16190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15244e+04    6.00962e+04    4.14471e+04    3.63456e+03   -9.39924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80945e+04    3.77668e+05    9.53555e+05   -5.82283e+04   -7.31721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12674e+04   -5.86755e+06    1.18331e+06   -4.68424e+06   -4.52649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.11593e+02    7.83372e+01    5.25041e-06

           Step           Time
        8100000    16200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17084e+04    5.96063e+04    4.13801e+04    3.65554e+03   -9.48959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79572e+04    3.77504e+05    9.47222e+05   -5.80771e+04   -7.30452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09089e+04   -5.86214e+06    1.18147e+06   -4.68067e+06   -4.52642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12632e+02   -2.10498e+02   -2.51837e+01    5.16931e-06

           Step           Time
        8105000    16210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18343e+04    6.04460e+04    4.11740e+04    3.53919e+03   -9.50413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81527e+04    3.77714e+05    9.47058e+05   -5.80361e+04   -7.30079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10677e+04   -5.85734e+06    1.17850e+06   -4.67884e+06   -4.52629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11847e+02   -2.10201e+02   -3.37907e+01    5.23086e-06

           Step           Time
        8110000    16220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19824e+04    5.98296e+04    4.10671e+04    3.57496e+03   -9.40287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82428e+04    3.78681e+05    9.44823e+05   -5.81338e+04   -7.30357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10885e+04   -5.86182e+06    1.18027e+06   -4.68155e+06   -4.52619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12315e+02   -2.10908e+02   -4.93642e+01    5.19872e-06

           Step           Time
        8115000    16230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17004e+04    6.04329e+04    4.13567e+04    3.69637e+03   -9.65655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84370e+04    3.77933e+05    9.42241e+05   -5.81232e+04   -7.29530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11535e+04   -5.85612e+06    1.17976e+06   -4.67637e+06   -4.52611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12178e+02   -2.10831e+02   -6.01397e+01    5.20604e-06

           Step           Time
        8120000    16240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13033e+04    6.10151e+04    4.11037e+04    3.68349e+03   -9.54063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83546e+04    3.78460e+05    9.45077e+05   -5.81047e+04   -7.30112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13007e+04   -5.85847e+06    1.18336e+06   -4.67511e+06   -4.52600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.10697e+02    3.58839e+00    5.22465e-06

           Step           Time
        8125000    16250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17645e+04    6.02782e+04    4.10448e+04    3.56438e+03   -9.72180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81400e+04    3.77759e+05    9.50277e+05   -5.81206e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08663e+04   -5.85950e+06    1.18167e+06   -4.67783e+06   -4.52596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12685e+02   -2.10813e+02   -6.04271e+00    5.18288e-06

Writing checkpoint, step 8127000 at Tue Sep 10 10:05:33 2024


           Step           Time
        8130000    16260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15789e+04    5.97155e+04    4.10406e+04    3.71673e+03   -9.54927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82881e+04    3.79190e+05    9.43139e+05   -5.80743e+04   -7.30182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13258e+04   -5.86145e+06    1.18122e+06   -4.68023e+06   -4.52594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12564e+02   -2.10477e+02   -5.93687e+01    5.18495e-06

           Step           Time
        8135000    16270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20591e+04    6.04370e+04    4.06978e+04    3.64845e+03   -9.58591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81837e+04    3.77511e+05    9.49601e+05   -5.81770e+04   -7.30974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11811e+04   -5.86418e+06    1.18200e+06   -4.68218e+06   -4.52578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12772e+02   -2.11221e+02   -2.69135e+00    5.14063e-06

           Step           Time
        8140000    16280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18878e+04    6.03227e+04    4.10968e+04    3.58936e+03   -9.56989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78914e+04    3.77552e+05    9.54919e+05   -5.81849e+04   -7.31415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10499e+04   -5.86359e+06    1.18498e+06   -4.67861e+06   -4.52575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13560e+02   -2.11279e+02    5.30619e+01    5.22652e-06

           Step           Time
        8145000    16290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13951e+04    6.07131e+04    4.10718e+04    3.49782e+03   -9.55331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82954e+04    3.77909e+05    9.49323e+05   -5.81548e+04   -7.30902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12037e+04   -5.86332e+06    1.18395e+06   -4.67937e+06   -4.52565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13288e+02   -2.11060e+02    2.54129e+01    5.27119e-06

           Step           Time
        8150000    16300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16193e+04    6.06564e+04    4.10452e+04    3.60847e+03   -9.62091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81034e+04    3.77980e+05    9.48970e+05   -5.81908e+04   -7.30728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11849e+04   -5.86193e+06    1.18118e+06   -4.68075e+06   -4.52555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12555e+02   -2.11322e+02    1.47805e+01    5.27885e-06

           Step           Time
        8155000    16310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15675e+04    5.99166e+04    4.14606e+04    3.53208e+03   -9.64702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80326e+04    3.78414e+05    9.46737e+05   -5.81619e+04   -7.30105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10469e+04   -5.85816e+06    1.18186e+06   -4.67630e+06   -4.52554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.11112e+02    2.71769e+00    5.21434e-06

           Step           Time
        8160000    16320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13434e+04    6.02484e+04    4.14817e+04    3.71204e+03   -9.64754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84485e+04    3.78162e+05    9.49234e+05   -5.81857e+04   -7.30683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09804e+04   -5.86105e+06    1.18361e+06   -4.67745e+06   -4.52543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13197e+02   -2.11284e+02    2.36225e+01    5.28595e-06

           Step           Time
        8165000    16330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15538e+04    6.01243e+04    4.11321e+04    3.70803e+03   -9.48267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81967e+04    3.78104e+05    9.48588e+05   -5.81637e+04   -7.30823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11342e+04   -5.86333e+06    1.18304e+06   -4.68029e+06   -4.52531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13047e+02   -2.11125e+02    2.00784e+01    5.16602e-06

           Step           Time
        8170000    16340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19336e+04    6.03307e+04    4.13132e+04    3.62854e+03   -9.61188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81461e+04    3.77545e+05    9.45902e+05   -5.81692e+04   -7.30203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08179e+04   -5.86020e+06    1.17924e+06   -4.68096e+06   -4.52522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12042e+02   -2.11165e+02   -1.17483e+01    5.14714e-06

           Step           Time
        8175000    16350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18221e+04    5.99933e+04    4.11959e+04    3.81480e+03   -9.50308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83679e+04    3.77481e+05    9.49671e+05   -5.81919e+04   -7.30751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10447e+04   -5.86182e+06    1.17929e+06   -4.68252e+06   -4.52507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12056e+02   -2.11330e+02    2.49839e+01    5.20537e-06

           Step           Time
        8180000    16360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16872e+04    6.00752e+04    4.12828e+04    3.80762e+03   -9.50962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81168e+04    3.78653e+05    9.47143e+05   -5.81871e+04   -7.30458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13153e+04   -5.86020e+06    1.18166e+06   -4.67854e+06   -4.52504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12681e+02   -2.11295e+02   -2.50739e+01    5.19340e-06

           Step           Time
        8185000    16370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19671e+04    5.98806e+04    4.13019e+04    3.63291e+03   -9.48343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82729e+04    3.77555e+05    9.46915e+05   -5.81321e+04   -7.30059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13056e+04   -5.85737e+06    1.18518e+06   -4.67219e+06   -4.52496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13614e+02   -2.10896e+02   -5.59822e+00    5.20776e-06

           Step           Time
        8190000    16380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13829e+04    6.02021e+04    4.12954e+04    3.69631e+03   -9.34584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83781e+04    3.77493e+05    9.51525e+05   -5.82122e+04   -7.31166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07065e+04   -5.86454e+06    1.17795e+06   -4.68658e+06   -4.52478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11701e+02   -2.11477e+02    8.21217e+01    5.12918e-06

           Step           Time
        8195000    16390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16085e+04    6.07993e+04    4.11588e+04    3.73915e+03   -9.64804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81390e+04    3.77159e+05    9.45554e+05   -5.82351e+04   -7.30390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09762e+04   -5.86265e+06    1.18431e+06   -4.67835e+06   -4.52491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13382e+02   -2.11643e+02   -1.28759e+01    5.19280e-06

           Step           Time
        8200000    16400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17491e+04    6.05079e+04    4.12149e+04    3.80879e+03   -9.41836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82448e+04    3.78201e+05    9.46231e+05   -5.81544e+04   -7.30072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07283e+04   -5.85761e+06    1.18041e+06   -4.67720e+06   -4.52470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12352e+02   -2.11058e+02    1.22102e+01    5.24545e-06

           Step           Time
        8205000    16410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17792e+04    6.04458e+04    4.09813e+04    3.50608e+03   -9.51193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83030e+04    3.78500e+05    9.47302e+05   -5.81383e+04   -7.30516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09923e+04   -5.86101e+06    1.18316e+06   -4.67784e+06   -4.52466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13080e+02   -2.10941e+02    4.02713e+00    5.12020e-06

           Step           Time
        8210000    16420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18581e+04    6.03337e+04    4.09259e+04    3.71884e+03   -9.43363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81402e+04    3.78031e+05    9.53830e+05   -5.81796e+04   -7.30867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09814e+04   -5.85847e+06    1.18012e+06   -4.67835e+06   -4.52453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12274e+02   -2.11240e+02    7.68337e+01    5.15108e-06

           Step           Time
        8215000    16430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15465e+04    5.94164e+04    4.09705e+04    3.59395e+03   -9.60584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82422e+04    3.79027e+05    9.49761e+05   -5.81218e+04   -7.30872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12810e+04   -5.86261e+06    1.18460e+06   -4.67801e+06   -4.52463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13460e+02   -2.10821e+02    2.12908e+01    5.28627e-06

           Step           Time
        8220000    16440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19818e+04    6.01911e+04    4.10898e+04    3.75009e+03   -9.37912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82730e+04    3.78534e+05    9.44173e+05   -5.82172e+04   -7.30125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12756e+04   -5.85957e+06    1.18392e+06   -4.67565e+06   -4.52441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13280e+02   -2.11514e+02   -1.66190e+01    5.15032e-06

           Step           Time
        8225000    16450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14139e+04    6.05777e+04    4.14804e+04    3.79310e+03   -9.53011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80296e+04    3.79373e+05    9.47685e+05   -5.81497e+04   -7.30266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11208e+04   -5.85687e+06    1.18580e+06   -4.67107e+06   -4.52437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13778e+02   -2.11024e+02    1.79925e+01    5.07288e-06

           Step           Time
        8230000    16460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14820e+04    5.99709e+04    4.12161e+04    3.79907e+03   -9.46361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81879e+04    3.78670e+05    9.51282e+05   -5.80950e+04   -7.31482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11304e+04   -5.86664e+06    1.18314e+06   -4.68350e+06   -4.52425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.10627e+02    1.13650e+01    5.13756e-06

           Step           Time
        8235000    16470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14638e+04    6.01839e+04    4.11117e+04    3.66672e+03   -9.61536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83288e+04    3.79725e+05    9.51023e+05   -5.81533e+04   -7.31572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06665e+04   -5.86732e+06    1.18345e+06   -4.68387e+06   -4.52417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13155e+02   -2.11049e+02    6.93825e+00    5.11140e-06

           Step           Time
        8240000    16480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19825e+04    5.99811e+04    4.13414e+04    3.74056e+03   -9.67713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81978e+04    3.77812e+05    9.46868e+05   -5.82586e+04   -7.30804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06368e+04   -5.86541e+06    1.18620e+06   -4.67922e+06   -4.52419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13882e+02   -2.11814e+02   -3.01241e+01    5.09193e-06

           Step           Time
        8245000    16490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17554e+04    6.03368e+04    4.11645e+04    3.66441e+03   -9.61903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81457e+04    3.78147e+05    9.42822e+05   -5.81167e+04   -7.29642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10043e+04   -5.85712e+06    1.18205e+06   -4.67506e+06   -4.52404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12786e+02   -2.10784e+02   -5.29167e+01    5.14052e-06

           Step           Time
        8250000    16500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13573e+04    6.08110e+04    4.07910e+04    3.50947e+03   -9.43192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80446e+04    3.78014e+05    9.46039e+05   -5.81121e+04   -7.30506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08321e+04   -5.86320e+06    1.18303e+06   -4.68017e+06   -4.52400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.10751e+02   -4.07346e+01    5.18851e-06

           Step           Time
        8255000    16510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16788e+04    6.01305e+04    4.11245e+04    3.71300e+03   -9.51577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82970e+04    3.78818e+05    9.45498e+05   -5.81230e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11793e+04   -5.86223e+06    1.18627e+06   -4.67597e+06   -4.52394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13901e+02   -2.10830e+02   -3.08837e+01    5.25518e-06

           Step           Time
        8260000    16520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17140e+04    6.07411e+04    4.08197e+04    3.56530e+03   -9.32073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81191e+04    3.78091e+05    9.45106e+05   -5.81373e+04   -7.29951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11132e+04   -5.85770e+06    1.18088e+06   -4.67682e+06   -4.52378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12475e+02   -2.10934e+02   -2.74374e+01    5.09047e-06

           Step           Time
        8265000    16530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14858e+04    5.97046e+04    4.09864e+04    3.78752e+03   -9.66258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81957e+04    3.78319e+05    9.48244e+05   -5.81278e+04   -7.30450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10521e+04   -5.86051e+06    1.18081e+06   -4.67971e+06   -4.52376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12456e+02   -2.10865e+02    1.71403e+01    5.07274e-06

           Step           Time
        8270000    16540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19063e+04    6.04617e+04    4.09104e+04    3.60565e+03   -9.56657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82078e+04    3.78539e+05    9.46162e+05   -5.81529e+04   -7.30221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09883e+04   -5.85915e+06    1.18520e+06   -4.67395e+06   -4.52362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13619e+02   -2.11047e+02   -6.13049e+00    5.11011e-06

           Step           Time
        8275000    16550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11006e+04    5.95610e+04    4.08761e+04    3.70541e+03   -9.41733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84820e+04    3.78799e+05    9.46425e+05   -5.81192e+04   -7.30868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08521e+04   -5.86641e+06    1.17726e+06   -4.68915e+06   -4.52351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11518e+02   -2.10802e+02   -7.87645e+00    5.07603e-06

           Step           Time
        8280000    16560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17810e+04    6.00591e+04    4.10552e+04    3.61505e+03   -9.32177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81802e+04    3.77781e+05    9.50879e+05   -5.81029e+04   -7.30946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08057e+04   -5.86273e+06    1.18248e+06   -4.68025e+06   -4.52346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.10685e+02    6.37663e+00    5.21250e-06

           Step           Time
        8285000    16570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15764e+04    6.02057e+04    4.09249e+04    3.70642e+03   -9.60179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82935e+04    3.78278e+05    9.48136e+05   -5.81350e+04   -7.30508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14668e+04   -5.86023e+06    1.18207e+06   -4.67817e+06   -4.52337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12789e+02   -2.10917e+02    7.95937e+00    5.09923e-06

           Step           Time
        8290000    16580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20849e+04    6.05589e+04    4.10355e+04    3.72426e+03   -9.48087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82710e+04    3.78440e+05    9.46784e+05   -5.81495e+04   -7.30217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12146e+04   -5.85769e+06    1.18542e+06   -4.67227e+06   -4.52329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13677e+02   -2.11022e+02    1.14455e+01    5.16379e-06

           Step           Time
        8295000    16590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18963e+04    6.01403e+04    4.12348e+04    3.80266e+03   -9.45784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80619e+04    3.78184e+05    9.47282e+05   -5.81117e+04   -7.29971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13697e+04   -5.85531e+06    1.18274e+06   -4.67257e+06   -4.52320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.10749e+02   -6.32085e+00    5.13855e-06

Writing checkpoint, step 8296000 at Tue Sep 10 10:20:34 2024


           Step           Time
        8300000    16600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23244e+04    5.96903e+04    4.14482e+04    3.62740e+03   -9.50672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79345e+04    3.78996e+05    9.54911e+05   -5.81697e+04   -7.31441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08414e+04   -5.86231e+06    1.18325e+06   -4.67906e+06   -4.52308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13102e+02   -2.11169e+02    1.80702e+01    5.09269e-06

           Step           Time
        8305000    16610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15808e+04    5.99168e+04    4.10046e+04    3.64140e+03   -9.34925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82648e+04    3.79018e+05    9.43007e+05   -5.81614e+04   -7.30072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09961e+04   -5.86080e+06    1.18248e+06   -4.67832e+06   -4.52311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.11109e+02   -5.14325e+01    5.07708e-06

           Step           Time
        8310000    16620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17373e+04    5.96308e+04    4.09788e+04    3.75586e+03   -9.36433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83744e+04    3.78608e+05    9.45252e+05   -5.81249e+04   -7.29981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12048e+04   -5.85776e+06    1.18530e+06   -4.67246e+06   -4.52296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13645e+02   -2.10844e+02    1.53428e+01    5.19271e-06

           Step           Time
        8315000    16630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15660e+04    6.01014e+04    4.11286e+04    3.60624e+03   -9.36074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82055e+04    3.78565e+05    9.46899e+05   -5.81368e+04   -7.30386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09740e+04   -5.86031e+06    1.18328e+06   -4.67703e+06   -4.52290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13111e+02   -2.10930e+02    1.63689e+01    5.15296e-06

           Step           Time
        8320000    16640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13366e+04    6.00145e+04    4.10892e+04    3.61371e+03   -9.54111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83671e+04    3.79049e+05    9.53094e+05   -5.81876e+04   -7.31374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10217e+04   -5.86388e+06    1.18115e+06   -4.68273e+06   -4.52280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12548e+02   -2.11298e+02    7.44023e+01    5.15669e-06

           Step           Time
        8325000    16650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16630e+04    6.01098e+04    4.14317e+04    3.78266e+03   -9.48343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80551e+04    3.78742e+05    9.47854e+05   -5.81126e+04   -7.30651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13032e+04   -5.86116e+06    1.18247e+06   -4.67869e+06   -4.52266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.10755e+02   -2.15365e+01    5.13314e-06

           Step           Time
        8330000    16660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17200e+04    6.00250e+04    4.12639e+04    3.54466e+03   -9.54892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82755e+04    3.77945e+05    9.47322e+05   -5.80992e+04   -7.30491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07728e+04   -5.86169e+06    1.17798e+06   -4.68371e+06   -4.52260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11708e+02   -2.10658e+02   -1.57679e+01    5.22168e-06

           Step           Time
        8335000    16670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13812e+04    6.00847e+04    4.15048e+04    3.72219e+03   -9.46277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85857e+04    3.78770e+05    9.47922e+05   -5.81740e+04   -7.30638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10675e+04   -5.86098e+06    1.18363e+06   -4.67735e+06   -4.52252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13204e+02   -2.11200e+02    4.10467e+01    5.12397e-06

           Step           Time
        8340000    16680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14047e+04    5.99025e+04    4.14133e+04    3.64447e+03   -9.45361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82980e+04    3.78722e+05    9.50363e+05   -5.81575e+04   -7.30884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09455e+04   -5.86175e+06    1.18255e+06   -4.67920e+06   -4.52242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.11080e+02    4.17034e+01    5.18606e-06

           Step           Time
        8345000    16690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17819e+04    6.01460e+04    4.13886e+04    3.64031e+03   -9.60244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82658e+04    3.78472e+05    9.49266e+05   -5.81619e+04   -7.30779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08515e+04   -5.86174e+06    1.18182e+06   -4.67992e+06   -4.52229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12725e+02   -2.11112e+02    1.68647e+01    5.11102e-06

           Step           Time
        8350000    16700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16668e+04    5.93789e+04    4.09738e+04    3.75293e+03   -9.35787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83029e+04    3.78689e+05    9.42771e+05   -5.81325e+04   -7.30242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11389e+04   -5.86324e+06    1.18484e+06   -4.67839e+06   -4.52230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13524e+02   -2.10899e+02   -9.38429e+01    5.12249e-06

           Step           Time
        8355000    16710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14600e+04    6.02831e+04    4.14203e+04    3.67411e+03   -9.48206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82336e+04    3.77526e+05    9.47890e+05   -5.81252e+04   -7.30160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14972e+04   -5.85723e+06    1.18124e+06   -4.67599e+06   -4.52215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12571e+02   -2.10846e+02   -2.69265e+00    5.24912e-06

           Step           Time
        8360000    16720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14672e+04    6.01067e+04    4.11283e+04    3.68065e+03   -9.50259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83988e+04    3.78112e+05    9.47099e+05   -5.81405e+04   -7.30450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09746e+04   -5.86117e+06    1.18609e+06   -4.67508e+06   -4.52207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13855e+02   -2.10957e+02    3.60068e+01    5.16740e-06

           Step           Time
        8365000    16730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15761e+04    5.93560e+04    4.11622e+04    3.71651e+03   -9.48257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83735e+04    3.78755e+05    9.47054e+05   -5.81499e+04   -7.31146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08692e+04   -5.86823e+06    1.18228e+06   -4.68595e+06   -4.52198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.11025e+02   -3.85392e+01    5.14633e-06

           Step           Time
        8370000    16740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18168e+04    6.03192e+04    4.11520e+04    3.73927e+03   -9.38250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83546e+04    3.79321e+05    9.45756e+05   -5.81984e+04   -7.30141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13599e+04   -5.85717e+06    1.18152e+06   -4.67565e+06   -4.52188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12644e+02   -2.11377e+02    1.90970e+01    5.16135e-06

           Step           Time
        8375000    16750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15826e+04    5.90080e+04    4.10847e+04    3.58687e+03   -9.55505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83599e+04    3.78749e+05    9.53402e+05   -5.81400e+04   -7.31441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10952e+04   -5.86523e+06    1.18214e+06   -4.68309e+06   -4.52181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12810e+02   -2.10953e+02    4.50971e+01    5.17392e-06

           Step           Time
        8380000    16760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15898e+04    5.97079e+04    4.08649e+04    3.57957e+03   -9.31697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80613e+04    3.78193e+05    9.49154e+05   -5.81832e+04   -7.30995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06503e+04   -5.86565e+06    1.18056e+06   -4.68508e+06   -4.52169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12392e+02   -2.11267e+02   -5.19106e+00    5.18210e-06

           Step           Time
        8385000    16770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14227e+04    5.98779e+04    4.08608e+04    3.65140e+03   -9.31924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82397e+04    3.78508e+05    9.54102e+05   -5.82217e+04   -7.31251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14463e+04   -5.86194e+06    1.18232e+06   -4.67963e+06   -4.52151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12856e+02   -2.11546e+02    7.92708e+01    5.19145e-06

           Step           Time
        8390000    16780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17693e+04    6.02091e+04    4.12010e+04    3.62715e+03   -9.68579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80058e+04    3.79018e+05    9.50330e+05   -5.81369e+04   -7.30947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12516e+04   -5.86188e+06    1.18193e+06   -4.67995e+06   -4.52142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12755e+02   -2.10931e+02    2.11310e+01    5.21191e-06

           Step           Time
        8395000    16790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13515e+04    6.04916e+04    4.11071e+04    3.78560e+03   -9.35214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81521e+04    3.78196e+05    9.44281e+05   -5.80784e+04   -7.30117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11709e+04   -5.86006e+06    1.18324e+06   -4.67682e+06   -4.52148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.10507e+02   -6.93523e+01    5.19130e-06

           Step           Time
        8400000    16800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13260e+04    5.99674e+04    4.12012e+04    3.87799e+03   -9.49549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81538e+04    3.78760e+05    9.50074e+05   -5.81759e+04   -7.31224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11550e+04   -5.86540e+06    1.18469e+06   -4.68071e+06   -4.52144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13483e+02   -2.11214e+02    3.48134e+01    5.11138e-06

           Step           Time
        8405000    16810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15330e+04    6.00971e+04    4.12307e+04    3.77111e+03   -9.36988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82050e+04    3.78504e+05    9.47090e+05   -5.80604e+04   -7.30534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11441e+04   -5.86120e+06    1.18080e+06   -4.68040e+06   -4.52128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12454e+02   -2.10377e+02   -1.50232e+01    5.21519e-06

           Step           Time
        8410000    16820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17499e+04    6.02728e+04    4.09162e+04    3.57628e+03   -9.24812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81142e+04    3.77961e+05    9.44943e+05   -5.81073e+04   -7.29989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07467e+04   -5.85896e+06    1.18638e+06   -4.67258e+06   -4.52125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13930e+02   -2.10717e+02   -3.74745e+01    5.13899e-06

           Step           Time
        8415000    16830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18238e+04    5.99638e+04    4.13449e+04    3.64389e+03   -9.51521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81473e+04    3.78751e+05    9.52877e+05   -5.82064e+04   -7.31215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11515e+04   -5.86217e+06    1.18419e+06   -4.67798e+06   -4.52110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13351e+02   -2.11434e+02    5.55917e+01    5.16558e-06

           Step           Time
        8420000    16840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21821e+04    6.04627e+04    4.16980e+04    3.62351e+03   -9.45887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83472e+04    3.77355e+05    9.45801e+05   -5.81142e+04   -7.30143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08779e+04   -5.85866e+06    1.18250e+06   -4.67616e+06   -4.52096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12904e+02   -2.10767e+02   -3.14232e+01    5.15898e-06

           Step           Time
        8425000    16850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18512e+04    6.05257e+04    4.13892e+04    3.71703e+03   -9.60056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81067e+04    3.78011e+05    9.45766e+05   -5.81086e+04   -7.30114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12455e+04   -5.85824e+06    1.18526e+06   -4.67298e+06   -4.52096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13634e+02   -2.10726e+02   -5.93788e+01    5.14787e-06

           Step           Time
        8430000    16860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23979e+04    6.07288e+04    4.11377e+04    3.69444e+03   -9.47209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80860e+04    3.77295e+05    9.44465e+05   -5.81206e+04   -7.29501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11213e+04   -5.85368e+06    1.18489e+06   -4.66879e+06   -4.52079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13536e+02   -2.10812e+02   -4.75718e+01    5.20024e-06

           Step           Time
        8435000    16870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16035e+04    6.03341e+04    4.10096e+04    3.68807e+03   -9.41613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81025e+04    3.77862e+05    9.49502e+05   -5.81985e+04   -7.31033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05678e+04   -5.86528e+06    1.17963e+06   -4.68564e+06   -4.52071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12146e+02   -2.11377e+02    2.39415e+01    5.19711e-06

           Step           Time
        8440000    16880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16983e+04    6.05580e+04    4.13849e+04    3.65866e+03   -9.64850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82070e+04    3.77396e+05    9.48127e+05   -5.81564e+04   -7.30448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14299e+04   -5.85982e+06    1.18527e+06   -4.67455e+06   -4.52069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13637e+02   -2.11072e+02   -4.10360e+00    5.15193e-06

           Step           Time
        8445000    16890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12102e+04    6.09755e+04    4.09634e+04    3.66354e+03   -9.63562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80500e+04    3.78954e+05    9.45359e+05   -5.81615e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08947e+04   -5.86290e+06    1.18174e+06   -4.68117e+06   -4.52059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12702e+02   -2.11109e+02   -1.77721e+01    5.17836e-06

           Step           Time
        8450000    16900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15622e+04    5.94796e+04    4.12404e+04    3.69606e+03   -9.41603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83125e+04    3.78303e+05    9.46521e+05   -5.80631e+04   -7.30287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11265e+04   -5.86010e+06    1.18156e+06   -4.67854e+06   -4.52053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12656e+02   -2.10396e+02   -4.94952e+01    5.14284e-06

           Step           Time
        8455000    16910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18589e+04    6.06424e+04    4.08442e+04    3.67858e+03   -9.54094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82032e+04    3.78446e+05    9.48566e+05   -5.81554e+04   -7.30589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07251e+04   -5.86062e+06    1.18292e+06   -4.67770e+06   -4.52045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13014e+02   -2.11065e+02   -1.09627e+01    5.17113e-06

           Step           Time
        8460000    16920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14311e+04    6.02357e+04    4.09262e+04    3.62896e+03   -9.47431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83559e+04    3.78323e+05    9.46729e+05   -5.81865e+04   -7.30193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10845e+04   -5.85887e+06    1.18374e+06   -4.67513e+06   -4.52040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13233e+02   -2.11290e+02    3.90732e+01    5.20039e-06

Writing checkpoint, step 8463500 at Tue Sep 10 10:35:34 2024


           Step           Time
        8465000    16930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18962e+04    6.00992e+04    4.09379e+04    3.73329e+03   -9.50701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82946e+04    3.78330e+05    9.48405e+05   -5.81762e+04   -7.30588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09229e+04   -5.86094e+06    1.17950e+06   -4.68144e+06   -4.52025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12110e+02   -2.11216e+02    9.66357e+00    5.16765e-06

           Step           Time
        8470000    16940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17771e+04    6.04214e+04    4.09057e+04    3.67743e+03   -9.68932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82006e+04    3.77919e+05    9.49139e+05   -5.81395e+04   -7.30801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14257e+04   -5.86237e+06    1.18284e+06   -4.67954e+06   -4.52019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12993e+02   -2.10950e+02   -2.49846e+00    5.15613e-06

           Step           Time
        8475000    16950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17880e+04    6.02018e+04    4.12674e+04    3.62511e+03   -9.44161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81533e+04    3.78467e+05    9.47020e+05   -5.81368e+04   -7.30467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09077e+04   -5.86082e+06    1.18397e+06   -4.67686e+06   -4.52007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13293e+02   -2.10930e+02   -1.46623e+01    5.19006e-06

           Step           Time
        8480000    16960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15946e+04    6.08033e+04    4.08955e+04    3.58136e+03   -9.36955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81818e+04    3.78140e+05    9.50698e+05   -5.82516e+04   -7.30858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09829e+04   -5.86132e+06    1.18661e+06   -4.67470e+06   -4.52002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13993e+02   -2.11763e+02    3.29331e+01    5.05598e-06

           Step           Time
        8485000    16970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15292e+04    6.06357e+04    4.09133e+04    3.60635e+03   -9.46581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82803e+04    3.77893e+05    9.46909e+05   -5.81765e+04   -7.30702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09838e+04   -5.86391e+06    1.18192e+06   -4.68199e+06   -4.51995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12750e+02   -2.11218e+02    4.31164e+00    5.13222e-06

           Step           Time
        8490000    16980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17942e+04    5.98471e+04    4.09398e+04    3.58670e+03   -9.49621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82254e+04    3.78701e+05    9.45405e+05   -5.81424e+04   -7.30313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13369e+04   -5.86093e+06    1.18195e+06   -4.67898e+06   -4.51984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.10971e+02   -6.37630e+01    5.20357e-06

           Step           Time
        8495000    16990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19793e+04    6.17130e+04    4.10002e+04    3.61755e+03   -9.59982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82000e+04    3.77831e+05    9.45454e+05   -5.82403e+04   -7.30140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11470e+04   -5.85829e+06    1.18883e+06   -4.66946e+06   -4.51978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14580e+02   -2.11681e+02   -7.60145e+00    5.12781e-06

           Step           Time
        8500000    17000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15606e+04    6.00456e+04    4.11676e+04    3.75297e+03   -9.43197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82241e+04    3.78218e+05    9.46977e+05   -5.82184e+04   -7.30080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13866e+04   -5.85712e+06    1.18019e+06   -4.67693e+06   -4.51964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12294e+02   -2.11522e+02    4.13759e+01    5.13530e-06

           Step           Time
        8505000    17010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13250e+04    6.03723e+04    4.10203e+04    3.66353e+03   -9.60925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84732e+04    3.78672e+05    9.45862e+05   -5.81259e+04   -7.30291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11810e+04   -5.86008e+06    1.18485e+06   -4.67522e+06   -4.51962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13526e+02   -2.10851e+02    2.35816e+01    5.19593e-06

           Step           Time
        8510000    17020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17060e+04    6.01344e+04    4.09023e+04    3.80165e+03   -9.53782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79501e+04    3.79166e+05    9.50068e+05   -5.80881e+04   -7.30722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13143e+04   -5.85980e+06    1.18211e+06   -4.67770e+06   -4.51953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.10577e+02   -3.37329e+00    5.11366e-06

           Step           Time
        8515000    17030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14228e+04    6.00687e+04    4.12643e+04    3.70976e+03   -9.49300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80950e+04    3.79399e+05    9.45066e+05   -5.81956e+04   -7.29907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13046e+04   -5.85643e+06    1.18022e+06   -4.67621e+06   -4.51931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.11356e+02   -2.68964e+00    5.08765e-06

           Step           Time
        8520000    17040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14379e+04    5.99261e+04    4.08686e+04    3.62970e+03   -9.47670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85092e+04    3.77990e+05    9.47276e+05   -5.80832e+04   -7.30332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11038e+04   -5.86014e+06    1.18198e+06   -4.67815e+06   -4.51939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.10542e+02    5.66713e+00    5.26069e-06

           Step           Time
        8525000    17050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15120e+04    6.01952e+04    4.10996e+04    3.71785e+03   -9.44025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82456e+04    3.78222e+05    9.46751e+05   -5.82318e+04   -7.30667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07388e+04   -5.86386e+06    1.18030e+06   -4.68356e+06   -4.51922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12322e+02   -2.11619e+02    1.34156e+01    5.08405e-06

           Step           Time
        8530000    17060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15212e+04    5.98311e+04    4.13440e+04    3.66835e+03   -9.54526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83681e+04    3.78855e+05    9.53673e+05   -5.81841e+04   -7.31258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06416e+04   -5.86241e+06    1.18124e+06   -4.68116e+06   -4.51914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12572e+02   -2.11273e+02    9.80480e+01    5.11253e-06

           Step           Time
        8535000    17070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18020e+04    6.02785e+04    4.09734e+04    3.67709e+03   -9.40320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83487e+04    3.78424e+05    9.46029e+05   -5.81899e+04   -7.30287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09359e+04   -5.85999e+06    1.18396e+06   -4.67603e+06   -4.51907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.11315e+02    6.87097e+00    5.11801e-06

           Step           Time
        8540000    17080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18109e+04    6.01211e+04    4.07723e+04    3.70424e+03   -9.36595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84277e+04    3.77725e+05    9.51207e+05   -5.81560e+04   -7.31065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10607e+04   -5.86334e+06    1.18096e+06   -4.68238e+06   -4.51893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.11069e+02    5.83638e+01    5.17798e-06

           Step           Time
        8545000    17090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17052e+04    6.04561e+04    4.15416e+04    3.62764e+03   -9.63241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80795e+04    3.77295e+05    9.50551e+05   -5.82195e+04   -7.30919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08423e+04   -5.86294e+06    1.18296e+06   -4.67998e+06   -4.51888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.11530e+02    4.63015e+01    5.23335e-06

           Step           Time
        8550000    17100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18094e+04    6.01776e+04    4.12565e+04    3.64736e+03   -9.64666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80595e+04    3.78732e+05    9.48229e+05   -5.81301e+04   -7.30376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08571e+04   -5.85877e+06    1.18559e+06   -4.67318e+06   -4.51885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13722e+02   -2.10882e+02    2.85790e+01    5.20921e-06

           Step           Time
        8555000    17110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17756e+04    5.96072e+04    4.14460e+04    3.65225e+03   -9.56841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82963e+04    3.77812e+05    9.45676e+05   -5.80819e+04   -7.30222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10723e+04   -5.86053e+06    1.18173e+06   -4.67880e+06   -4.51872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12700e+02   -2.10532e+02   -7.12999e+01    5.12295e-06

           Step           Time
        8560000    17120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16665e+04    5.92030e+04    4.15124e+04    3.66872e+03   -9.70749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81914e+04    3.78989e+05    9.52290e+05   -5.81837e+04   -7.31095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13538e+04   -5.86197e+06    1.18410e+06   -4.67787e+06   -4.51868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13327e+02   -2.11270e+02    5.94607e+01    5.17718e-06

           Step           Time
        8565000    17130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10619e+04    6.09979e+04    4.11648e+04    3.80098e+03   -9.54785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83274e+04    3.78886e+05    9.51723e+05   -5.81619e+04   -7.30439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09870e+04   -5.85515e+06    1.18649e+06   -4.66866e+06   -4.51848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13961e+02   -2.11112e+02    7.69059e+01    5.12506e-06

           Step           Time
        8570000    17140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18338e+04    6.06511e+04    4.10830e+04    3.59523e+03   -9.58216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81718e+04    3.78657e+05    9.46323e+05   -5.81520e+04   -7.30241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10344e+04   -5.85879e+06    1.18272e+06   -4.67607e+06   -4.51840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.11041e+02   -3.56284e+00    5.15455e-06

           Step           Time
        8575000    17150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15653e+04    5.99199e+04    4.11588e+04    3.82021e+03   -9.56708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82426e+04    3.78713e+05    9.44848e+05   -5.81542e+04   -7.29827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08573e+04   -5.85686e+06    1.18259e+06   -4.67427e+06   -4.51834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.11057e+02   -2.45110e+01    5.20305e-06

           Step           Time
        8580000    17160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16668e+04    5.98591e+04    4.10313e+04    3.71323e+03   -9.53698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83347e+04    3.78019e+05    9.46230e+05   -5.81598e+04   -7.30731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13491e+04   -5.86481e+06    1.18385e+06   -4.68096e+06   -4.51830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.11097e+02   -3.25860e+01    5.11661e-06

           Step           Time
        8585000    17170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19750e+04    6.05428e+04    4.11926e+04    3.55997e+03   -9.34845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83923e+04    3.78009e+05    9.46002e+05   -5.81422e+04   -7.30282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12267e+04   -5.85941e+06    1.18134e+06   -4.67806e+06   -4.51803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.10969e+02   -1.96485e+01    5.23008e-06

           Step           Time
        8590000    17180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17610e+04    6.09675e+04    4.16942e+04    3.69890e+03   -9.59418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80850e+04    3.78788e+05    9.49634e+05   -5.81398e+04   -7.30529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11886e+04   -5.85720e+06    1.18426e+06   -4.67295e+06   -4.51808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13369e+02   -2.10952e+02    6.92657e+01    5.12124e-06

           Step           Time
        8595000    17190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14641e+04    6.00871e+04    4.12942e+04    3.64914e+03   -9.50807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83414e+04    3.78340e+05    9.51098e+05   -5.81665e+04   -7.31086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10668e+04   -5.86319e+06    1.18445e+06   -4.67874e+06   -4.51801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.11145e+02    6.35037e+01    5.11274e-06

           Step           Time
        8600000    17200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13130e+04    6.02329e+04    4.10472e+04    3.74519e+03   -9.26131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82861e+04    3.78795e+05    9.45066e+05   -5.81075e+04   -7.29829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13053e+04   -5.85587e+06    1.18248e+06   -4.67339e+06   -4.51795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.10718e+02   -1.32456e+00    5.13828e-06

           Step           Time
        8605000    17210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21165e+04    6.04663e+04    4.12498e+04    3.72263e+03   -9.48152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81883e+04    3.78017e+05    9.50265e+05   -5.81732e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13333e+04   -5.85599e+06    1.18217e+06   -4.67382e+06   -4.51776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.11194e+02    5.39495e+01    5.13642e-06

           Step           Time
        8610000    17220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19312e+04    6.01191e+04    4.10948e+04    3.72910e+03   -9.56022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81318e+04    3.78909e+05    9.44228e+05   -5.81616e+04   -7.30521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08836e+04   -5.86390e+06    1.17987e+06   -4.68404e+06   -4.51767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12208e+02   -2.11110e+02   -4.08252e+01    5.07742e-06

           Step           Time
        8615000    17230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14267e+04    6.00971e+04    4.11365e+04    3.70734e+03   -9.30039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82470e+04    3.79128e+05    9.46936e+05   -5.82141e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08546e+04   -5.86135e+06    1.18315e+06   -4.67819e+06   -4.51759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.11491e+02    6.91647e+00    5.07212e-06

           Step           Time
        8620000    17240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15969e+04    6.03121e+04    4.10108e+04    3.61217e+03   -9.41905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82783e+04    3.78018e+05    9.46931e+05   -5.81992e+04   -7.30591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09601e+04   -5.86281e+06    1.18452e+06   -4.67829e+06   -4.51759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13439e+02   -2.11382e+02   -1.21040e+01    5.17831e-06

           Step           Time
        8625000    17250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15189e+04    6.06907e+04    4.11412e+04    3.73010e+03   -9.45886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80743e+04    3.79236e+05    9.46891e+05   -5.81778e+04   -7.29900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11286e+04   -5.85422e+06    1.18339e+06   -4.67083e+06   -4.51747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13140e+02   -2.11227e+02    7.01694e+00    5.17813e-06

           Step           Time
        8630000    17260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16691e+04    6.05368e+04    4.12584e+04    3.75563e+03   -9.51306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80981e+04    3.77815e+05    9.43751e+05   -5.81939e+04   -7.30287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09304e+04   -5.86277e+06    1.18375e+06   -4.67902e+06   -4.51739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13234e+02   -2.11344e+02   -5.20756e+01    5.19472e-06

Writing checkpoint, step 8632200 at Tue Sep 10 10:50:34 2024


           Step           Time
        8635000    17270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10085e+04    5.97656e+04    4.12542e+04    3.64124e+03   -9.55913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85818e+04    3.79532e+05    9.46960e+05   -5.81661e+04   -7.30793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08985e+04   -5.86402e+06    1.18832e+06   -4.67569e+06   -4.51737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14445e+02   -2.11143e+02    3.31535e+01    5.06771e-06

           Step           Time
        8640000    17280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19929e+04    5.97740e+04    4.09960e+04    3.65211e+03   -9.64095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80208e+04    3.78353e+05    9.52470e+05   -5.81419e+04   -7.31277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08311e+04   -5.86446e+06    1.18094e+06   -4.68353e+06   -4.51722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12491e+02   -2.10967e+02    2.25340e+01    5.12277e-06

           Step           Time
        8645000    17290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14077e+04    5.97346e+04    4.09622e+04    3.64155e+03   -9.39482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82257e+04    3.78439e+05    9.45971e+05   -5.81119e+04   -7.30817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08700e+04   -5.86643e+06    1.18082e+06   -4.68561e+06   -4.51709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12460e+02   -2.10749e+02   -4.40126e+01    5.20939e-06

           Step           Time
        8650000    17300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18351e+04    6.01955e+04    4.09197e+04    3.76335e+03   -9.50121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79571e+04    3.79061e+05    9.49638e+05   -5.81359e+04   -7.31077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11692e+04   -5.86387e+06    1.18075e+06   -4.68312e+06   -4.51696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12440e+02   -2.10923e+02   -2.43767e+01    5.14842e-06

           Step           Time
        8655000    17310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16079e+04    6.06680e+04    4.09791e+04    3.70751e+03   -9.31223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81565e+04    3.78913e+05    9.44276e+05   -5.81571e+04   -7.30170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07886e+04   -5.86007e+06    1.18450e+06   -4.67557e+06   -4.51697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13434e+02   -2.11077e+02   -1.75855e+01    5.15463e-06

           Step           Time
        8660000    17320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17918e+04    5.99403e+04    4.11225e+04    3.73736e+03   -9.41519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81595e+04    3.78760e+05    9.49534e+05   -5.81309e+04   -7.30960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09164e+04   -5.86318e+06    1.18452e+06   -4.67866e+06   -4.51688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13438e+02   -2.10887e+02    6.44371e+00    5.14525e-06

           Step           Time
        8665000    17330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16496e+04    6.05016e+04    4.10763e+04    3.66320e+03   -9.37729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82059e+04    3.78723e+05    9.50904e+05   -5.80751e+04   -7.30741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09355e+04   -5.85920e+06    1.17949e+06   -4.67971e+06   -4.51672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12109e+02   -2.10483e+02    1.95028e+01    5.10323e-06

           Step           Time
        8670000    17340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19055e+04    6.00871e+04    4.11521e+04    3.64304e+03   -9.51006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81812e+04    3.79332e+05    9.43134e+05   -5.81584e+04   -7.30277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08184e+04   -5.86219e+06    1.18328e+06   -4.67891e+06   -4.51664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.11087e+02   -7.71976e+01    5.05487e-06

           Step           Time
        8675000    17350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16603e+04    6.00548e+04    4.09893e+04    3.76398e+03   -9.54776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80659e+04    3.79102e+05    9.49622e+05   -5.82063e+04   -7.31002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10685e+04   -5.86345e+06    1.18312e+06   -4.68032e+06   -4.51658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.11434e+02    3.58566e+00    5.17072e-06

           Step           Time
        8680000    17360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14512e+04    6.04634e+04    4.12159e+04    3.69166e+03   -9.44577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84059e+04    3.78110e+05    9.48975e+05   -5.82019e+04   -7.30565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07688e+04   -5.86022e+06    1.18730e+06   -4.67292e+06   -4.51651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14174e+02   -2.11402e+02    4.71001e+01    5.09779e-06

           Step           Time
        8685000    17370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16656e+04    6.01980e+04    4.14724e+04    3.81142e+03   -9.46720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82724e+04    3.78625e+05    9.48729e+05   -5.81884e+04   -7.30638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11875e+04   -5.86007e+06    1.18261e+06   -4.67746e+06   -4.51642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12935e+02   -2.11304e+02    1.58863e+01    5.15141e-06

           Step           Time
        8690000    17380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21239e+04    5.96025e+04    4.10989e+04    3.61564e+03   -9.45524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82180e+04    3.78324e+05    9.46385e+05   -5.81231e+04   -7.30136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10255e+04   -5.85854e+06    1.18394e+06   -4.67460e+06   -4.51635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13286e+02   -2.10831e+02   -4.38241e+00    5.09979e-06

           Step           Time
        8695000    17390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15219e+04    6.02375e+04    4.12100e+04    3.71518e+03   -9.43136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83099e+04    3.78294e+05    9.45622e+05   -5.81717e+04   -7.30180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11898e+04   -5.85930e+06    1.18359e+06   -4.67572e+06   -4.51636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13192e+02   -2.11183e+02   -1.38665e+01    5.10746e-06

           Step           Time
        8700000    17400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12757e+04    5.93588e+04    4.10009e+04    3.59976e+03   -9.48498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80735e+04    3.78426e+05    9.54618e+05   -5.82370e+04   -7.31791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12274e+04   -5.86806e+06    1.17781e+06   -4.69025e+06   -4.51623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11663e+02   -2.11657e+02    6.59126e+01    5.09074e-06

           Step           Time
        8705000    17410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18179e+04    6.01430e+04    4.10207e+04    3.67298e+03   -9.55429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79297e+04    3.78587e+05    9.46768e+05   -5.81714e+04   -7.30749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10140e+04   -5.86426e+06    1.18127e+06   -4.68299e+06   -4.51612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12580e+02   -2.11181e+02   -4.23775e+01    5.10497e-06

           Step           Time
        8710000    17420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21843e+04    6.03135e+04    4.11236e+04    3.72566e+03   -9.49360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82583e+04    3.78785e+05    9.47523e+05   -5.81018e+04   -7.30161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13222e+04   -5.85597e+06    1.18390e+06   -4.67208e+06   -4.51597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13274e+02   -2.10676e+02    2.55514e+01    5.08424e-06

           Step           Time
        8715000    17430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16844e+04    6.04302e+04    4.07359e+04    3.67380e+03   -9.59074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80665e+04    3.78989e+05    9.44271e+05   -5.81044e+04   -7.30055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13136e+04   -5.85908e+06    1.18389e+06   -4.67519e+06   -4.51592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13273e+02   -2.10695e+02   -7.82085e+01    5.05892e-06

           Step           Time
        8720000    17440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17208e+04    6.02329e+04    4.10234e+04    3.66991e+03   -9.33925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81183e+04    3.79371e+05    9.44046e+05   -5.81000e+04   -7.29876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12640e+04   -5.85675e+06    1.18357e+06   -4.67319e+06   -4.51584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.10663e+02   -3.50907e+01    5.06117e-06

           Step           Time
        8725000    17450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13654e+04    5.97361e+04    4.11992e+04    3.80662e+03   -9.64780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80779e+04    3.78698e+05    9.48876e+05   -5.81215e+04   -7.30817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08967e+04   -5.86329e+06    1.18272e+06   -4.68056e+06   -4.51579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12964e+02   -2.10819e+02    2.40311e+00    5.07147e-06

           Step           Time
        8730000    17460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15792e+04    5.99680e+04    4.08764e+04    3.64526e+03   -9.45458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81930e+04    3.78273e+05    9.47390e+05   -5.81053e+04   -7.30378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09661e+04   -5.86045e+06    1.18167e+06   -4.67879e+06   -4.51574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12683e+02   -2.10702e+02   -5.10738e+00    5.13960e-06

           Step           Time
        8735000    17470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15861e+04    6.05075e+04    4.10256e+04    3.71290e+03   -9.60354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82130e+04    3.78085e+05    9.49490e+05   -5.81698e+04   -7.30638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12605e+04   -5.86027e+06    1.18653e+06   -4.67374e+06   -4.51556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13971e+02   -2.11169e+02    4.49989e+01    5.06922e-06

           Step           Time
        8740000    17480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18968e+04    6.02301e+04    4.11146e+04    3.62781e+03   -9.57414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79655e+04    3.78450e+05    9.49238e+05   -5.81756e+04   -7.30710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09193e+04   -5.86141e+06    1.18080e+06   -4.68060e+06   -4.51549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12455e+02   -2.11211e+02    2.63727e+00    5.11825e-06

           Step           Time
        8745000    17490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17591e+04    6.01845e+04    4.11969e+04    3.64649e+03   -9.31315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81484e+04    3.78810e+05    9.45842e+05   -5.82321e+04   -7.30581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13448e+04   -5.86242e+06    1.18539e+06   -4.67703e+06   -4.51536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13669e+02   -2.11621e+02   -1.54640e+01    5.02833e-06

           Step           Time
        8750000    17500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16741e+04    6.05858e+04    4.11252e+04    3.63531e+03   -9.46636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82841e+04    3.78586e+05    9.46616e+05   -5.81701e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11934e+04   -5.86130e+06    1.18326e+06   -4.67804e+06   -4.51524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.11171e+02    5.56343e+00    5.08493e-06

           Step           Time
        8755000    17510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17191e+04    6.03942e+04    4.07509e+04    3.71846e+03   -9.64047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80921e+04    3.78600e+05    9.43776e+05   -5.81350e+04   -7.29790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12541e+04   -5.85737e+06    1.18485e+06   -4.67252e+06   -4.51525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13526e+02   -2.10917e+02   -8.39490e+01    5.06284e-06

           Step           Time
        8760000    17520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17690e+04    6.09201e+04    4.14039e+04    3.56029e+03   -9.68771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81274e+04    3.77408e+05    9.46062e+05   -5.81912e+04   -7.30156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10388e+04   -5.85914e+06    1.18110e+06   -4.67805e+06   -4.51511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12533e+02   -2.11324e+02    1.49133e+01    5.11871e-06

           Step           Time
        8765000    17530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14306e+04    6.04800e+04    4.11389e+04    3.73041e+03   -9.66974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82956e+04    3.78300e+05    9.43996e+05   -5.81458e+04   -7.30391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08814e+04   -5.86347e+06    1.18375e+06   -4.67972e+06   -4.51512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13236e+02   -2.10996e+02   -3.02028e+01    5.01635e-06

           Step           Time
        8770000    17540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15426e+04    6.04766e+04    4.10780e+04    3.62127e+03   -9.56483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80949e+04    3.77740e+05    9.46910e+05   -5.81668e+04   -7.30584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13995e+04   -5.86270e+06    1.18171e+06   -4.68099e+06   -4.51489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12696e+02   -2.11148e+02    2.77774e+00    5.17175e-06

           Step           Time
        8775000    17550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18001e+04    6.06851e+04    4.12172e+04    3.65775e+03   -9.56972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82632e+04    3.77871e+05    9.47633e+05   -5.82374e+04   -7.30206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10862e+04   -5.85765e+06    1.18440e+06   -4.67325e+06   -4.51484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13407e+02   -2.11660e+02    6.10500e+01    5.16445e-06

           Step           Time
        8780000    17560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10733e+04    5.96571e+04    4.12705e+04    3.73012e+03   -9.45619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83382e+04    3.78203e+05    9.47067e+05   -5.81115e+04   -7.30511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11667e+04   -5.86217e+06    1.17788e+06   -4.68430e+06   -4.51479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11681e+02   -2.10747e+02   -3.33896e+00    5.16242e-06

           Step           Time
        8785000    17570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18371e+04    6.07909e+04    4.09091e+04    3.69535e+03   -9.51129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82432e+04    3.78272e+05    9.47317e+05   -5.80674e+04   -7.30070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11542e+04   -5.85606e+06    1.18272e+06   -4.67334e+06   -4.51467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.10428e+02   -1.50780e+01    5.14469e-06

           Step           Time
        8790000    17580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13779e+04    5.99594e+04    4.11339e+04    3.66296e+03   -9.63411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81142e+04    3.78554e+05    9.46763e+05   -5.81922e+04   -7.30606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10732e+04   -5.86325e+06    1.18674e+06   -4.67651e+06   -4.51474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14027e+02   -2.11332e+02   -8.42671e+00    5.21205e-06

           Step           Time
        8795000    17590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18654e+04    5.99736e+04    4.10900e+04    3.71292e+03   -9.62338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82643e+04    3.78732e+05    9.48947e+05   -5.81899e+04   -7.30706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11234e+04   -5.86117e+06    1.18254e+06   -4.67862e+06   -4.51447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.11315e+02    2.15860e+01    5.04763e-06

           Step           Time
        8800000    17600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17465e+04    5.99518e+04    4.14527e+04    3.76554e+03   -9.56836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79224e+04    3.77708e+05    9.47378e+05   -5.80993e+04   -7.29988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13356e+04   -5.85629e+06    1.18149e+06   -4.67480e+06   -4.51449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.10659e+02   -2.93423e+01    5.14091e-06

Writing checkpoint, step 8800900 at Tue Sep 10 11:05:34 2024


           Step           Time
        8805000    17610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16771e+04    6.05374e+04    4.09211e+04    3.57795e+03   -9.34134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80634e+04    3.78108e+05    9.45012e+05   -5.81524e+04   -7.30265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09593e+04   -5.86129e+06    1.18319e+06   -4.67810e+06   -4.51440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13086e+02   -2.11043e+02   -4.93412e+01    5.12416e-06

           Step           Time
        8810000    17620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20749e+04    6.01770e+04    4.09872e+04    3.69301e+03   -9.23518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81732e+04    3.78126e+05    9.50652e+05   -5.81701e+04   -7.31016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14405e+04   -5.86224e+06    1.18265e+06   -4.67959e+06   -4.51425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12944e+02   -2.11172e+02    3.01092e-01    5.10136e-06

           Step           Time
        8815000    17630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15305e+04    6.05575e+04    4.11640e+04    3.76485e+03   -9.64791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81572e+04    3.77343e+05    9.45822e+05   -5.81920e+04   -7.30481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11061e+04   -5.86321e+06    1.18172e+06   -4.68149e+06   -4.51423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12697e+02   -2.11331e+02   -2.06806e+01    5.11117e-06

           Step           Time
        8820000    17640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17831e+04    5.94844e+04    4.11340e+04    3.62685e+03   -9.44874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82551e+04    3.77623e+05    9.43604e+05   -5.82044e+04   -7.30229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11327e+04   -5.86330e+06    1.18385e+06   -4.67945e+06   -4.51416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.11420e+02   -4.35089e+01    5.08793e-06

           Step           Time
        8825000    17650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19354e+04    5.97193e+04    4.11389e+04    3.68668e+03   -9.50901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81514e+04    3.77227e+05    9.50721e+05   -5.81300e+04   -7.30846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13417e+04   -5.86218e+06    1.18522e+06   -4.67695e+06   -4.51410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.10881e+02    1.01429e+01    5.12711e-06

           Step           Time
        8830000    17660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20947e+04    6.03229e+04    4.11783e+04    3.59489e+03   -9.59386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82163e+04    3.78280e+05    9.47026e+05   -5.81596e+04   -7.30484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10987e+04   -5.86078e+06    1.18483e+06   -4.67594e+06   -4.51397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13522e+02   -2.11095e+02   -8.77476e+00    5.13647e-06

           Step           Time
        8835000    17670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14836e+04    6.02241e+04    4.13376e+04    3.70605e+03   -9.46119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81032e+04    3.78255e+05    9.45797e+05   -5.81176e+04   -7.29972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09494e+04   -5.85744e+06    1.18456e+06   -4.67288e+06   -4.51399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13450e+02   -2.10791e+02   -2.25636e+01    5.07049e-06

           Step           Time
        8840000    17680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17949e+04    6.02469e+04    4.11383e+04    3.55362e+03   -9.46822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82639e+04    3.77965e+05    9.45966e+05   -5.80927e+04   -7.29959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12331e+04   -5.85699e+06    1.17965e+06   -4.67734e+06   -4.51378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12149e+02   -2.10611e+02   -1.67033e+01    5.11185e-06

           Step           Time
        8845000    17690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18805e+04    6.09135e+04    4.10152e+04    3.70362e+03   -9.57576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81825e+04    3.78069e+05    9.44209e+05   -5.81761e+04   -7.29808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13843e+04   -5.85648e+06    1.18585e+06   -4.67063e+06   -4.51372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13790e+02   -2.11215e+02   -9.11902e+00    5.11524e-06

           Step           Time
        8850000    17700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15106e+04    5.97820e+04    4.12691e+04    3.75904e+03   -9.47141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82652e+04    3.78165e+05    9.43376e+05   -5.80786e+04   -7.29486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11176e+04   -5.85517e+06    1.18571e+06   -4.66946e+06   -4.51374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13753e+02   -2.10508e+02   -3.75995e+01    5.16908e-06

           Step           Time
        8855000    17710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17760e+04    5.98703e+04    4.11105e+04    3.70559e+03   -9.43503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82245e+04    3.78228e+05    9.44607e+05   -5.81232e+04   -7.30373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08160e+04   -5.86295e+06    1.18222e+06   -4.68073e+06   -4.51352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.10831e+02   -6.48451e+01    5.13809e-06

           Step           Time
        8860000    17720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20244e+04    6.10425e+04    4.09837e+04    3.79966e+03   -9.64773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80800e+04    3.77843e+05    9.47619e+05   -5.81162e+04   -7.30382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09120e+04   -5.85928e+06    1.18709e+06   -4.67219e+06   -4.51339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14119e+02   -2.10781e+02   -1.17998e+01    5.05134e-06

           Step           Time
        8865000    17730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17247e+04    6.02353e+04    4.11829e+04    3.59558e+03   -9.40623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80071e+04    3.79317e+05    9.47261e+05   -5.81885e+04   -7.30337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08545e+04   -5.85878e+06    1.18632e+06   -4.67247e+06   -4.51344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13914e+02   -2.11305e+02    9.68419e+00    5.11235e-06

           Step           Time
        8870000    17740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15102e+04    6.02755e+04    4.13461e+04    3.76551e+03   -9.62958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83089e+04    3.77917e+05    9.48192e+05   -5.81461e+04   -7.30507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11761e+04   -5.86035e+06    1.18456e+06   -4.67579e+06   -4.51331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.10998e+02    1.72222e+01    5.12126e-06

           Step           Time
        8875000    17750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13685e+04    6.00700e+04    4.11754e+04    3.83385e+03   -9.58921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82199e+04    3.78706e+05    9.45442e+05   -5.82502e+04   -7.30410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13092e+04   -5.86181e+06    1.18064e+06   -4.68117e+06   -4.51319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12413e+02   -2.11753e+02    1.48270e+01    5.07442e-06

           Step           Time
        8880000    17760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16140e+04    6.00929e+04    4.11469e+04    3.74275e+03   -9.50401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81241e+04    3.78935e+05    9.49597e+05   -5.81631e+04   -7.31037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12552e+04   -5.86353e+06    1.18646e+06   -4.67707e+06   -4.51308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13952e+02   -2.11121e+02    3.98040e+01    5.06050e-06

           Step           Time
        8885000    17770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14454e+04    6.02978e+04    4.12414e+04    3.90160e+03   -9.71867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81947e+04    3.78676e+05    9.45157e+05   -5.81108e+04   -7.29949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13313e+04   -5.85708e+06    1.17859e+06   -4.67849e+06   -4.51297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11869e+02   -2.10742e+02   -2.21192e+01    5.05837e-06

           Step           Time
        8890000    17780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13887e+04    6.00997e+04    4.08510e+04    3.58201e+03   -9.63989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79887e+04    3.79166e+05    9.44653e+05   -5.81047e+04   -7.30180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11388e+04   -5.86067e+06    1.18340e+06   -4.67727e+06   -4.51299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13142e+02   -2.10697e+02   -4.87293e+01    5.12945e-06

           Step           Time
        8895000    17790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15305e+04    5.93660e+04    4.12575e+04    3.78256e+03   -9.41240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81110e+04    3.79592e+05    9.49323e+05   -5.82492e+04   -7.30828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10958e+04   -5.86188e+06    1.18202e+06   -4.67986e+06   -4.51284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.11746e+02    3.32588e+01    5.00409e-06

           Step           Time
        8900000    17800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12720e+04    6.06445e+04    4.09864e+04    3.73397e+03   -9.57266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80695e+04    3.79010e+05    9.46568e+05   -5.81057e+04   -7.30407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11214e+04   -5.86035e+06    1.18336e+06   -4.67699e+06   -4.51272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.10705e+02   -1.86164e+01    5.11280e-06

           Step           Time
        8905000    17810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14762e+04    5.96577e+04    4.12279e+04    3.52570e+03   -9.66031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81773e+04    3.79662e+05    9.48819e+05   -5.81736e+04   -7.31137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09684e+04   -5.86569e+06    1.18156e+06   -4.68413e+06   -4.51257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12655e+02   -2.11197e+02   -3.85235e+01    5.13371e-06

           Step           Time
        8910000    17820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14363e+04    5.98991e+04    4.12305e+04    3.47974e+03   -9.48179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83177e+04    3.79811e+05    9.45779e+05   -5.81384e+04   -7.30266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12816e+04   -5.85905e+06    1.18323e+06   -4.67581e+06   -4.51249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13099e+02   -2.10942e+02    1.03613e+01    5.16530e-06

           Step           Time
        8915000    17830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14655e+04    6.01234e+04    4.10382e+04    3.63228e+03   -9.48042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78393e+04    3.79830e+05    9.48824e+05   -5.81523e+04   -7.30862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07634e+04   -5.86273e+06    1.18355e+06   -4.67918e+06   -4.51249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.11043e+02   -3.10020e+01    5.04022e-06

           Step           Time
        8920000    17840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13736e+04    5.98458e+04    4.10765e+04    3.72456e+03   -9.60888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80530e+04    3.79195e+05    9.48570e+05   -5.81216e+04   -7.30982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11700e+04   -5.86454e+06    1.18278e+06   -4.68176e+06   -4.51232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.10820e+02   -6.76028e+00    5.11553e-06

           Step           Time
        8925000    17850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17377e+04    6.05271e+04    4.11748e+04    3.70661e+03   -9.35613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80936e+04    3.78135e+05    9.47933e+05   -5.82899e+04   -7.30462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13923e+04   -5.85957e+06    1.18581e+06   -4.67376e+06   -4.51223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13780e+02   -2.12041e+02    3.43297e+01    5.19491e-06

           Step           Time
        8930000    17860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13836e+04    6.02865e+04    4.11063e+04    3.57668e+03   -9.66442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80588e+04    3.78382e+05    9.50843e+05   -5.81513e+04   -7.30969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07529e+04   -5.86312e+06    1.18259e+06   -4.68052e+06   -4.51221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.11035e+02    2.39989e+00    5.03383e-06

           Step           Time
        8935000    17870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18946e+04    6.00510e+04    4.09566e+04    3.67322e+03   -9.39947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80256e+04    3.79133e+05    9.49200e+05   -5.81575e+04   -7.30669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15913e+04   -5.85972e+06    1.18379e+06   -4.67593e+06   -4.51210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13246e+02   -2.11080e+02   -2.22343e+00    5.20877e-06

           Step           Time
        8940000    17880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18013e+04    5.98783e+04    4.10610e+04    3.61394e+03   -9.64308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82238e+04    3.79037e+05    9.46556e+05   -5.80833e+04   -7.29990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14462e+04   -5.85601e+06    1.18149e+06   -4.67452e+06   -4.51209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.10542e+02   -1.60199e+01    5.10762e-06

           Step           Time
        8945000    17890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14409e+04    6.01862e+04    4.10544e+04    3.76485e+03   -9.70147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83698e+04    3.78900e+05    9.49787e+05   -5.81239e+04   -7.30514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12945e+04   -5.85817e+06    1.18466e+06   -4.67351e+06   -4.51197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13477e+02   -2.10836e+02    7.48743e+01    5.10830e-06

           Step           Time
        8950000    17900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21067e+04    5.99136e+04    4.10325e+04    3.62730e+03   -9.58031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79596e+04    3.78718e+05    9.49462e+05   -5.82027e+04   -7.30790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07467e+04   -5.86212e+06    1.18565e+06   -4.67647e+06   -4.51190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13737e+02   -2.11408e+02    2.03350e+01    5.09282e-06

           Step           Time
        8955000    17910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18168e+04    6.01855e+04    4.10994e+04    3.65778e+03   -9.66561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82273e+04    3.78355e+05    9.47550e+05   -5.81208e+04   -7.30391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10233e+04   -5.85978e+06    1.18515e+06   -4.67463e+06   -4.51179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13605e+02   -2.10814e+02    1.87657e+01    5.05716e-06

           Step           Time
        8960000    17920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18831e+04    5.99769e+04    4.10415e+04    3.62062e+03   -9.43438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81694e+04    3.78628e+05    9.46276e+05   -5.81411e+04   -7.30495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09994e+04   -5.86193e+06    1.18512e+06   -4.67682e+06   -4.51175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13597e+02   -2.10961e+02    5.34616e-01    5.08079e-06

           Step           Time
        8965000    17930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17138e+04    5.94396e+04    4.13045e+04    3.66675e+03   -9.61814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83196e+04    3.79054e+05    9.47804e+05   -5.82074e+04   -7.30738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11180e+04   -5.86278e+06    1.18232e+06   -4.68046e+06   -4.51158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12856e+02   -2.11442e+02    2.37304e+01    5.04363e-06

Writing checkpoint, step 8969700 at Tue Sep 10 11:20:33 2024


           Step           Time
        8970000    17940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19119e+04    6.03734e+04    4.08791e+04    3.75616e+03   -9.35792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81786e+04    3.78684e+05    9.48540e+05   -5.81272e+04   -7.30467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12726e+04   -5.85856e+06    1.18332e+06   -4.67523e+06   -4.51151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.10861e+02    6.16923e+00    5.08137e-06

           Step           Time
        8975000    17950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19265e+04    6.05301e+04    4.11730e+04    3.71318e+03   -9.43785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82879e+04    3.77626e+05    9.44723e+05   -5.80674e+04   -7.29710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11826e+04   -5.85545e+06    1.18263e+06   -4.67281e+06   -4.51141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12940e+02   -2.10427e+02   -2.42830e+01    5.03210e-06

           Step           Time
        8980000    17960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19399e+04    6.02831e+04    4.15678e+04    3.85699e+03   -9.61802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81879e+04    3.78402e+05    9.46317e+05   -5.81954e+04   -7.30244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11602e+04   -5.85854e+06    1.18390e+06   -4.67464e+06   -4.51134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13275e+02   -2.11355e+02    2.87335e+01    5.13900e-06

           Step           Time
        8985000    17970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21963e+04    6.00625e+04    4.10135e+04    3.84196e+03   -9.42841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81200e+04    3.78078e+05    9.46629e+05   -5.81453e+04   -7.30556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11739e+04   -5.86201e+06    1.18345e+06   -4.67856e+06   -4.51133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.10991e+02   -5.11553e+01    5.10237e-06

           Step           Time
        8990000    17980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15946e+04    6.08605e+04    4.11089e+04    3.66530e+03   -9.30444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80306e+04    3.78485e+05    9.49116e+05   -5.81842e+04   -7.30311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14030e+04   -5.85634e+06    1.18477e+06   -4.67157e+06   -4.51122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13505e+02   -2.11273e+02    4.97174e+01    5.10403e-06

           Step           Time
        8995000    17990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13589e+04    5.96128e+04    4.10556e+04    3.71782e+03   -9.52993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83425e+04    3.78224e+05    9.47940e+05   -5.81229e+04   -7.30719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11594e+04   -5.86343e+06    1.17944e+06   -4.68398e+06   -4.51114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12096e+02   -2.10829e+02   -3.14756e+01    5.06429e-06

           Step           Time
        9000000    18000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17029e+04    5.96060e+04    4.11828e+04    3.64736e+03   -9.39137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82500e+04    3.77960e+05    9.47116e+05   -5.81758e+04   -7.30473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13289e+04   -5.86151e+06    1.18267e+06   -4.67883e+06   -4.51112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.11212e+02   -1.49723e+00    5.11543e-06

           Step           Time
        9005000    18010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15158e+04    6.06845e+04    4.13520e+04    3.71426e+03   -9.46255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82387e+04    3.78809e+05    9.47186e+05   -5.81371e+04   -7.30498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10299e+04   -5.86005e+06    1.18675e+06   -4.67331e+06   -4.51104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14028e+02   -2.10932e+02   -3.64482e+00    5.01891e-06

           Step           Time
        9010000    18020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15918e+04    6.04113e+04    4.09283e+04    3.58525e+03   -9.46664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81085e+04    3.77765e+05    9.42753e+05   -5.81702e+04   -7.29644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12305e+04   -5.85770e+06    1.18091e+06   -4.67680e+06   -4.51082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12482e+02   -2.11173e+02   -2.01835e+01    5.05593e-06

           Step           Time
        9015000    18030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18835e+04    6.01663e+04    4.10175e+04    3.61301e+03   -9.41736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81777e+04    3.77304e+05    9.49977e+05   -5.81898e+04   -7.30878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11510e+04   -5.86309e+06    1.18476e+06   -4.67834e+06   -4.51081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13502e+02   -2.11314e+02    2.20890e+01    5.10184e-06

           Step           Time
        9020000    18040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15185e+04    6.03455e+04    4.09946e+04    3.66381e+03   -9.39807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81850e+04    3.77528e+05    9.50607e+05   -5.82198e+04   -7.31047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09341e+04   -5.86431e+06    1.18271e+06   -4.68160e+06   -4.51069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.11532e+02    5.65607e+01    5.10341e-06

           Step           Time
        9025000    18050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12044e+04    6.01455e+04    4.08002e+04    3.71111e+03   -9.38709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84543e+04    3.78293e+05    9.51986e+05   -5.81539e+04   -7.30667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10663e+04   -5.85855e+06    1.17888e+06   -4.67967e+06   -4.51067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11946e+02   -2.11054e+02    8.96148e+01    5.10732e-06

           Step           Time
        9030000    18060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16454e+04    5.97597e+04    4.12474e+04    3.78279e+03   -9.40170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83076e+04    3.78750e+05    9.47203e+05   -5.81204e+04   -7.30805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09096e+04   -5.86396e+06    1.18957e+06   -4.67440e+06   -4.51063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14775e+02   -2.10811e+02    1.27816e+01    5.14627e-06

           Step           Time
        9035000    18070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09006e+04    6.01393e+04    4.07740e+04    3.64775e+03   -9.27498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83713e+04    3.78151e+05    9.52198e+05   -5.81842e+04   -7.31229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11175e+04   -5.86445e+06    1.18011e+06   -4.68434e+06   -4.51044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12272e+02   -2.11273e+02    1.06698e+02    5.12208e-06

           Step           Time
        9040000    18080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12437e+04    6.06653e+04    4.09449e+04    3.74396e+03   -9.58445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83250e+04    3.77573e+05    9.52694e+05   -5.81292e+04   -7.30767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11995e+04   -5.85900e+06    1.18434e+06   -4.67466e+06   -4.51042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13390e+02   -2.10875e+02    7.63041e+01    5.23475e-06

           Step           Time
        9045000    18090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16103e+04    6.04500e+04    4.09570e+04    3.52084e+03   -9.68039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80743e+04    3.78293e+05    9.47212e+05   -5.82062e+04   -7.30227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11543e+04   -5.85889e+06    1.18106e+06   -4.67783e+06   -4.51027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12523e+02   -2.11434e+02    1.04377e+01    5.22818e-06

           Step           Time
        9050000    18100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17396e+04    6.04772e+04    4.11234e+04    3.70558e+03   -9.63858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82642e+04    3.77807e+05    9.43992e+05   -5.81392e+04   -7.30061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08189e+04   -5.86046e+06    1.18310e+06   -4.67736e+06   -4.51027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13063e+02   -2.10948e+02   -3.84314e+01    5.08541e-06

           Step           Time
        9055000    18110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14903e+04    6.01953e+04    4.10961e+04    3.76010e+03   -9.43154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80914e+04    3.78031e+05    9.47808e+05   -5.81733e+04   -7.30642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07879e+04   -5.86277e+06    1.18114e+06   -4.68163e+06   -4.51014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12544e+02   -2.11195e+02   -1.51915e+01    5.15729e-06

           Step           Time
        9060000    18120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15716e+04    5.95010e+04    4.11386e+04    3.66604e+03   -9.51003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85366e+04    3.78640e+05    9.42470e+05   -5.81214e+04   -7.29594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12497e+04   -5.85680e+06    1.18248e+06   -4.67432e+06   -4.51006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.10818e+02   -1.54839e+01    5.12692e-06

           Step           Time
        9065000    18130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15976e+04    6.04975e+04    4.08797e+04    3.74724e+03   -9.54850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81292e+04    3.78224e+05    9.43762e+05   -5.81964e+04   -7.30071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11607e+04   -5.86046e+06    1.18040e+06   -4.68006e+06   -4.50994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12349e+02   -2.11362e+02   -1.60881e+01    5.11124e-06

           Step           Time
        9070000    18140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17104e+04    5.97702e+04    4.10603e+04    3.57063e+03   -9.50419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83057e+04    3.78431e+05    9.50309e+05   -5.80723e+04   -7.30706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15808e+04   -5.85989e+06    1.18620e+06   -4.67370e+06   -4.50981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13883e+02   -2.10463e+02    5.63998e+01    5.15835e-06

           Step           Time
        9075000    18150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18331e+04    6.04557e+04    4.11276e+04    3.75952e+03   -9.37823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81841e+04    3.78712e+05    9.47070e+05   -5.81547e+04   -7.30729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09273e+04   -5.86276e+06    1.18131e+06   -4.68144e+06   -4.50970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12590e+02   -2.11060e+02   -1.85993e+01    5.14454e-06

           Step           Time
        9080000    18160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14543e+04    6.00958e+04    4.09605e+04    3.45980e+03   -9.50654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80707e+04    3.78234e+05    9.48862e+05   -5.81737e+04   -7.31129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11722e+04   -5.86666e+06    1.18278e+06   -4.68388e+06   -4.50963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.11197e+02   -2.09835e+01    5.14858e-06

           Step           Time
        9085000    18170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14868e+04    6.00327e+04    4.10269e+04    3.69251e+03   -9.58407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83084e+04    3.77582e+05    9.45409e+05   -5.81606e+04   -7.30191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11955e+04   -5.86092e+06    1.18204e+06   -4.67888e+06   -4.50960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12782e+02   -2.11103e+02   -3.07264e+01    5.05112e-06

           Step           Time
        9090000    18180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14345e+04    6.02484e+04    4.07934e+04    3.68826e+03   -9.66030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81423e+04    3.77517e+05    9.48897e+05   -5.82197e+04   -7.30916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10722e+04   -5.86525e+06    1.18198e+06   -4.68327e+06   -4.50951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.11531e+02    7.54455e+00    5.10873e-06

           Step           Time
        9095000    18190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16175e+04    6.06676e+04    4.09936e+04    3.61951e+03   -9.47427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82632e+04    3.77848e+05    9.43777e+05   -5.81634e+04   -7.30152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10275e+04   -5.86134e+06    1.18484e+06   -4.67650e+06   -4.50944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13524e+02   -2.11123e+02   -2.90878e+01    5.13452e-06

           Step           Time
        9100000    18200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17802e+04    6.06061e+04    4.09602e+04    3.66503e+03   -9.61494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82106e+04    3.78503e+05    9.44805e+05   -5.80596e+04   -7.29973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15076e+04   -5.85737e+06    1.18164e+06   -4.67573e+06   -4.50931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.10371e+02   -3.45284e+01    5.14694e-06

           Step           Time
        9105000    18210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15750e+04    6.02545e+04    4.13573e+04    3.81637e+03   -9.22658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82758e+04    3.78066e+05    9.44447e+05   -5.82054e+04   -7.30203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11275e+04   -5.86054e+06    1.18290e+06   -4.67764e+06   -4.50923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.11428e+02   -1.57448e+01    5.11638e-06

           Step           Time
        9110000    18220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10465e+04    6.07528e+04    4.09122e+04    3.74686e+03   -9.37502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83807e+04    3.78323e+05    9.45218e+05   -5.81477e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12591e+04   -5.86129e+06    1.18190e+06   -4.67940e+06   -4.50911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12744e+02   -2.11009e+02   -1.07810e+01    5.08816e-06

           Step           Time
        9115000    18230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15180e+04    6.02159e+04    4.11446e+04    3.46297e+03   -9.67312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80046e+04    3.77705e+05    9.47967e+05   -5.81233e+04   -7.30556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08252e+04   -5.86251e+06    1.18162e+06   -4.68089e+06   -4.50913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.10832e+02   -1.30590e+01    5.16940e-06

           Step           Time
        9120000    18240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16830e+04    5.95104e+04    4.07203e+04    3.69593e+03   -9.41976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83834e+04    3.77876e+05    9.51426e+05   -5.80730e+04   -7.30587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10486e+04   -5.85902e+06    1.18262e+06   -4.67640e+06   -4.50904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.10468e+02    8.80757e+00    5.15988e-06

           Step           Time
        9125000    18250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19808e+04    5.98608e+04    4.14953e+04    3.89508e+03   -9.35500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79341e+04    3.77651e+05    9.46145e+05   -5.81291e+04   -7.30167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09783e+04   -5.85922e+06    1.18585e+06   -4.67337e+06   -4.50897e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13790e+02   -2.10874e+02   -5.81042e+00    5.19721e-06

           Step           Time
        9130000    18260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20056e+04    6.00316e+04    4.12908e+04    3.65945e+03   -9.51731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80669e+04    3.78946e+05    9.44246e+05   -5.81202e+04   -7.30279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07485e+04   -5.86144e+06    1.17921e+06   -4.68222e+06   -4.50875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12034e+02   -2.10809e+02   -1.06364e+02    5.08890e-06

           Step           Time
        9135000    18270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16823e+04    6.02173e+04    4.12545e+04    3.80041e+03   -9.21892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81914e+04    3.78749e+05    9.40105e+05   -5.81859e+04   -7.29530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09307e+04   -5.85778e+06    1.18059e+06   -4.67719e+06   -4.50868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12400e+02   -2.11286e+02   -9.03740e+01    5.15995e-06

Writing checkpoint, step 9138300 at Tue Sep 10 11:35:34 2024


           Step           Time
        9140000    18280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16596e+04    5.99942e+04    4.03664e+04    3.65226e+03   -9.39012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80137e+04    3.77339e+05    9.50421e+05   -5.82211e+04   -7.31132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11687e+04   -5.86631e+06    1.18367e+06   -4.68264e+06   -4.50869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13214e+02   -2.11541e+02    1.59644e+01    5.11945e-06

           Step           Time
        9145000    18290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16607e+04    6.04691e+04    4.09807e+04    3.79732e+03   -9.48060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82024e+04    3.78010e+05    9.49910e+05   -5.81489e+04   -7.30571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09968e+04   -5.85932e+06    1.18211e+06   -4.67721e+06   -4.50847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.11018e+02    2.75905e+01    5.05749e-06

           Step           Time
        9150000    18300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18266e+04    5.95661e+04    4.11723e+04    3.68005e+03   -9.42675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82157e+04    3.78182e+05    9.45529e+05   -5.81416e+04   -7.29978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09793e+04   -5.85820e+06    1.18457e+06   -4.67363e+06   -4.50850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13452e+02   -2.10965e+02   -1.87727e+01    5.10913e-06

           Step           Time
        9155000    18310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20399e+04    6.03670e+04    4.11899e+04    3.72167e+03   -9.56914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84034e+04    3.78087e+05    9.49142e+05   -5.81145e+04   -7.30581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09164e+04   -5.85963e+06    1.18047e+06   -4.67916e+06   -4.50826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12367e+02   -2.10769e+02    3.62683e+01    5.12317e-06

           Step           Time
        9160000    18320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15330e+04    5.98703e+04    4.13478e+04    3.76562e+03   -9.64626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81809e+04    3.78634e+05    9.46735e+05   -5.81093e+04   -7.30294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08323e+04   -5.85980e+06    1.18300e+06   -4.67680e+06   -4.50831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.10731e+02    8.45222e+00    5.18308e-06

           Step           Time
        9165000    18330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17522e+04    5.97507e+04    4.11398e+04    3.65824e+03   -9.54092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82444e+04    3.78345e+05    9.43999e+05   -5.81310e+04   -7.30142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10297e+04   -5.86117e+06    1.18430e+06   -4.67688e+06   -4.50822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13380e+02   -2.10888e+02   -4.34791e+01    5.12575e-06

           Step           Time
        9170000    18340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18572e+04    6.07222e+04    4.12313e+04    3.81490e+03   -9.51794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78974e+04    3.77587e+05    9.49320e+05   -5.82315e+04   -7.30706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10165e+04   -5.86136e+06    1.18579e+06   -4.67557e+06   -4.50815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13776e+02   -2.11617e+02    3.32541e+01    5.17077e-06

           Step           Time
        9175000    18350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17134e+04    6.02967e+04    4.12360e+04    3.65579e+03   -9.52965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83121e+04    3.78811e+05    9.47103e+05   -5.81242e+04   -7.30830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08141e+04   -5.86401e+06    1.18386e+06   -4.68014e+06   -4.50806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13265e+02   -2.10839e+02   -6.61015e+00    5.14921e-06

           Step           Time
        9180000    18360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18139e+04    5.93929e+04    4.06658e+04    3.66118e+03   -9.46670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81626e+04    3.78185e+05    9.47789e+05   -5.81210e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07557e+04   -5.86490e+06    1.18440e+06   -4.68050e+06   -4.50802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13407e+02   -2.10816e+02   -2.48332e+00    5.07325e-06

           Step           Time
        9185000    18370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16525e+04    6.02899e+04    4.12761e+04    3.80009e+03   -9.37417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81925e+04    3.78583e+05    9.47983e+05   -5.80284e+04   -7.30347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15590e+04   -5.85753e+06    1.18458e+06   -4.67295e+06   -4.50788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13455e+02   -2.10145e+02    5.02701e+00    5.11484e-06

           Step           Time
        9190000    18380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17358e+04    5.98659e+04    4.11666e+04    3.71843e+03   -9.67908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79810e+04    3.78816e+05    9.43271e+05   -5.80506e+04   -7.30115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12499e+04   -5.86107e+06    1.18412e+06   -4.67695e+06   -4.50775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13334e+02   -2.10306e+02   -8.11771e+01    5.12497e-06

           Step           Time
        9195000    18390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16237e+04    6.04850e+04    4.07187e+04    3.62553e+03   -9.32012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83064e+04    3.78997e+05    9.49725e+05   -5.82317e+04   -7.31013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06922e+04   -5.86351e+06    1.18485e+06   -4.67866e+06   -4.50772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13525e+02   -2.11618e+02    8.23900e+01    5.14732e-06

           Step           Time
        9200000    18400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18807e+04    6.04959e+04    4.10596e+04    3.60156e+03   -9.58437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80718e+04    3.78198e+05    9.49958e+05   -5.81332e+04   -7.30487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11655e+04   -5.85816e+06    1.18381e+06   -4.67435e+06   -4.50758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.10904e+02    2.00232e+01    5.15873e-06

           Step           Time
        9205000    18410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17141e+04    6.01506e+04    4.09223e+04    3.65630e+03   -9.52027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83577e+04    3.78171e+05    9.49466e+05   -5.81636e+04   -7.30645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13426e+04   -5.86035e+06    1.18268e+06   -4.67767e+06   -4.50747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.11125e+02    6.07651e+01    5.05852e-06

           Step           Time
        9210000    18420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20506e+04    6.07066e+04    4.10802e+04    3.68014e+03   -9.56343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79632e+04    3.77489e+05    9.47569e+05   -5.80970e+04   -7.30329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14121e+04   -5.85900e+06    1.18390e+06   -4.67510e+06   -4.50742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13274e+02   -2.10642e+02   -1.27738e+01    5.13567e-06

           Step           Time
        9215000    18430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20833e+04    6.01139e+04    4.06808e+04    3.67444e+03   -9.60529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81482e+04    3.78378e+05    9.45695e+05   -5.81346e+04   -7.30039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07921e+04   -5.85857e+06    1.18358e+06   -4.67499e+06   -4.50733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13190e+02   -2.10914e+02   -3.75523e+01    5.09861e-06

           Step           Time
        9220000    18440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19933e+04    6.03363e+04    4.11591e+04    3.64632e+03   -9.51960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79216e+04    3.78094e+05    9.41259e+05   -5.80725e+04   -7.29637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12090e+04   -5.85834e+06    1.17911e+06   -4.67923e+06   -4.50711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12008e+02   -2.10464e+02   -1.22006e+02    5.04577e-06

           Step           Time
        9225000    18450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20660e+04    6.07884e+04    4.11478e+04    3.70002e+03   -9.53393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81103e+04    3.78126e+05    9.45108e+05   -5.81785e+04   -7.29983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12719e+04   -5.85722e+06    1.18436e+06   -4.67286e+06   -4.50705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13398e+02   -2.11233e+02   -2.43322e+01    5.14991e-06

           Step           Time
        9230000    18460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19513e+04    5.96570e+04    4.11512e+04    3.62898e+03   -9.76103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82342e+04    3.78463e+05    9.46789e+05   -5.81882e+04   -7.30718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08926e+04   -5.86436e+06    1.18540e+06   -4.67896e+06   -4.50706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13672e+02   -2.11303e+02   -6.54035e+00    5.09013e-06

           Step           Time
        9235000    18470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16794e+04    6.00308e+04    4.10013e+04    3.62053e+03   -9.58505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81397e+04    3.78561e+05    9.47561e+05   -5.81286e+04   -7.30720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13132e+04   -5.86301e+06    1.17978e+06   -4.68323e+06   -4.50691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12186e+02   -2.10870e+02   -3.48221e+01    5.17659e-06

           Step           Time
        9240000    18480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13996e+04    6.02075e+04    4.11246e+04    3.61647e+03   -9.51230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83538e+04    3.79080e+05    9.46658e+05   -5.81520e+04   -7.30442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12698e+04   -5.86037e+06    1.18323e+06   -4.67714e+06   -4.50692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.11041e+02   -2.20792e+01    5.13057e-06

           Step           Time
        9245000    18490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16660e+04    5.99469e+04    4.08894e+04    3.66195e+03   -9.44816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83961e+04    3.78738e+05    9.50172e+05   -5.81613e+04   -7.30876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11265e+04   -5.86177e+06    1.17904e+06   -4.68273e+06   -4.50677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11989e+02   -2.11108e+02    2.41184e+01    5.19413e-06

           Step           Time
        9250000    18500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13978e+04    5.98470e+04    4.10593e+04    3.83977e+03   -9.66568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83657e+04    3.77632e+05    9.49857e+05   -5.81206e+04   -7.30603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12883e+04   -5.86052e+06    1.18341e+06   -4.67712e+06   -4.50673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13144e+02   -2.10812e+02    4.67618e+01    5.12554e-06

           Step           Time
        9255000    18510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20791e+04    6.00812e+04    4.11382e+04    3.68174e+03   -9.60371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79266e+04    3.77518e+05    9.42074e+05   -5.80879e+04   -7.29783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09378e+04   -5.86008e+06    1.18183e+06   -4.67825e+06   -4.50662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12727e+02   -2.10576e+02   -9.93452e+01    5.14994e-06

           Step           Time
        9260000    18520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14766e+04    6.02577e+04    4.10738e+04    3.73037e+03   -9.50495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83023e+04    3.78107e+05    9.49991e+05   -5.82094e+04   -7.31187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09553e+04   -5.86569e+06    1.18447e+06   -4.68122e+06   -4.50654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13425e+02   -2.11457e+02    3.62095e+01    5.14365e-06

           Step           Time
        9265000    18530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17775e+04    5.94161e+04    4.07631e+04    3.66875e+03   -9.45652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81276e+04    3.78231e+05    9.47078e+05   -5.81938e+04   -7.30391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10840e+04   -5.86141e+06    1.18165e+06   -4.67976e+06   -4.50645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.11344e+02   -9.80652e-01    5.15521e-06

           Step           Time
        9270000    18540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12814e+04    6.04502e+04    4.11499e+04    3.49841e+03   -9.51001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83463e+04    3.77728e+05    9.45845e+05   -5.81116e+04   -7.30320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12934e+04   -5.86123e+06    1.18316e+06   -4.67807e+06   -4.50638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13078e+02   -2.10747e+02   -3.99320e+01    5.07426e-06

           Step           Time
        9275000    18550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15252e+04    6.09568e+04    4.14510e+04    3.66835e+03   -9.57572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84759e+04    3.76591e+05    9.47926e+05   -5.80832e+04   -7.30411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11901e+04   -5.85998e+06    1.18501e+06   -4.67497e+06   -4.50625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13568e+02   -2.10542e+02    5.07520e+00    5.14571e-06

           Step           Time
        9280000    18560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15765e+04    6.01614e+04    4.10395e+04    3.55149e+03   -9.56703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81608e+04    3.77307e+05    9.47062e+05   -5.81538e+04   -7.30410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14853e+04   -5.86148e+06    1.18543e+06   -4.67605e+06   -4.50616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13679e+02   -2.11053e+02   -5.97600e+00    5.19708e-06

           Step           Time
        9285000    18570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19211e+04    6.05741e+04    4.09337e+04    3.66159e+03   -9.48266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83185e+04    3.77552e+05    9.45966e+05   -5.81416e+04   -7.30021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09684e+04   -5.85793e+06    1.18116e+06   -4.67677e+06   -4.50597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12550e+02   -2.10965e+02    8.33725e+00    5.10503e-06

           Step           Time
        9290000    18580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20127e+04    5.99094e+04    4.11923e+04    3.66766e+03   -9.46830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79716e+04    3.77388e+05    9.46006e+05   -5.80976e+04   -7.30544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09879e+04   -5.86386e+06    1.18386e+06   -4.68000e+06   -4.50600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13265e+02   -2.10646e+02   -6.66110e+01    5.17473e-06

           Step           Time
        9295000    18590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14899e+04    6.02501e+04    4.11337e+04    3.53657e+03   -9.54720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81803e+04    3.78636e+05    9.42962e+05   -5.80307e+04   -7.30104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07920e+04   -5.86163e+06    1.18521e+06   -4.67643e+06   -4.50591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13620e+02   -2.10161e+02   -6.15184e+01    5.12646e-06

           Step           Time
        9300000    18600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17145e+04    6.03412e+04    4.08750e+04    3.73442e+03   -9.49079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84693e+04    3.77824e+05    9.49106e+05   -5.81289e+04   -7.30433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10569e+04   -5.85883e+06    1.18513e+06   -4.67370e+06   -4.50578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13600e+02   -2.10873e+02    1.46130e+01    5.07210e-06

           Step           Time
        9305000    18610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12443e+04    5.99116e+04    4.16006e+04    3.62617e+03   -9.70347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85176e+04    3.77774e+05    9.51112e+05   -5.82293e+04   -7.31156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10510e+04   -5.86465e+06    1.18122e+06   -4.68343e+06   -4.50571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12567e+02   -2.11601e+02    6.19779e+01    5.10390e-06

Writing checkpoint, step 9307000 at Tue Sep 10 11:50:33 2024


           Step           Time
        9310000    18620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12916e+04    6.04998e+04    4.09550e+04    3.65827e+03   -9.54895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80811e+04    3.78095e+05    9.46826e+05   -5.81678e+04   -7.30347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09540e+04   -5.86083e+06    1.18515e+06   -4.67567e+06   -4.50568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13606e+02   -2.11155e+02    3.75732e+00    5.04340e-06

           Step           Time
        9315000    18630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18738e+04    5.98011e+04    4.13481e+04    3.62441e+03   -9.30315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84769e+04    3.78049e+05    9.50493e+05   -5.81613e+04   -7.30823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08425e+04   -5.86119e+06    1.18370e+06   -4.67749e+06   -4.50546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.11108e+02    4.11367e+01    5.17191e-06

           Step           Time
        9320000    18640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15057e+04    6.04064e+04    4.09567e+04    3.57500e+03   -9.53091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83203e+04    3.78432e+05    9.48830e+05   -5.82091e+04   -7.30699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11320e+04   -5.86157e+06    1.18225e+06   -4.67932e+06   -4.50533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12838e+02   -2.11455e+02    5.34958e+01    5.08535e-06

           Step           Time
        9325000    18650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18314e+04    6.05659e+04    4.10650e+04    3.64575e+03   -9.52281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81990e+04    3.77863e+05    9.46995e+05   -5.81564e+04   -7.30546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11209e+04   -5.86185e+06    1.18298e+06   -4.67887e+06   -4.50530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.11072e+02   -2.15254e+01    5.04555e-06

           Step           Time
        9330000    18660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16921e+04    5.89102e+04    4.08354e+04    3.59317e+03   -9.29546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82666e+04    3.77749e+05    9.46971e+05   -5.82300e+04   -7.30939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05379e+04   -5.86836e+06    1.18051e+06   -4.68785e+06   -4.50529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12377e+02   -2.11606e+02   -1.93281e+01    5.08809e-06

           Step           Time
        9335000    18670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17654e+04    5.99754e+04    4.12026e+04    3.77219e+03   -9.38175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81026e+04    3.78087e+05    9.50609e+05   -5.81866e+04   -7.31092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10465e+04   -5.86393e+06    1.18411e+06   -4.67981e+06   -4.50515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13331e+02   -2.11291e+02    3.41459e+01    5.07482e-06

           Step           Time
        9340000    18680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14749e+04    6.00833e+04    4.11792e+04    3.82531e+03   -9.57284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82812e+04    3.78182e+05    9.46179e+05   -5.81028e+04   -7.29884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14000e+04   -5.85592e+06    1.18301e+06   -4.67291e+06   -4.50510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13038e+02   -2.10684e+02   -2.14018e+01    5.18216e-06

           Step           Time
        9345000    18690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15877e+04    6.04901e+04    4.07827e+04    3.83412e+03   -9.45604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82442e+04    3.77859e+05    9.46673e+05   -5.81562e+04   -7.29945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08305e+04   -5.85676e+06    1.18518e+06   -4.67158e+06   -4.50501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13613e+02   -2.11071e+02    2.78437e+01    5.20992e-06

           Step           Time
        9350000    18700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15049e+04    6.04688e+04    4.10917e+04    3.57089e+03   -9.57195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84386e+04    3.77945e+05    9.50620e+05   -5.81931e+04   -7.30892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12207e+04   -5.86182e+06    1.18268e+06   -4.67914e+06   -4.50489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12951e+02   -2.11339e+02    6.30700e+01    5.14315e-06

           Step           Time
        9355000    18710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21071e+04    6.03198e+04    4.11605e+04    3.78783e+03   -9.46189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82493e+04    3.78462e+05    9.45227e+05   -5.80918e+04   -7.30050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11802e+04   -5.85756e+06    1.18535e+06   -4.67221e+06   -4.50482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13658e+02   -2.10604e+02   -6.42790e+01    5.07632e-06

           Step           Time
        9360000    18720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19768e+04    5.99738e+04    4.10485e+04    3.67323e+03   -9.47236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82135e+04    3.78183e+05    9.48826e+05   -5.81162e+04   -7.30410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08738e+04   -5.85892e+06    1.18029e+06   -4.67862e+06   -4.50464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12320e+02   -2.10781e+02   -1.57942e+01    5.09704e-06

           Step           Time
        9365000    18730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17061e+04    6.00475e+04    4.09639e+04    3.69566e+03   -9.41885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82795e+04    3.77803e+05    9.45300e+05   -5.80964e+04   -7.30372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06503e+04   -5.86279e+06    1.18400e+06   -4.67879e+06   -4.50464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13300e+02   -2.10638e+02   -5.54133e+01    5.11433e-06

           Step           Time
        9370000    18740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11883e+04    5.95089e+04    4.10974e+04    3.75841e+03   -9.52656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84332e+04    3.78551e+05    9.49238e+05   -5.81077e+04   -7.30570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11376e+04   -5.86042e+06    1.18162e+06   -4.67880e+06   -4.50457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12672e+02   -2.10720e+02    3.41795e+01    5.14166e-06

           Step           Time
        9375000    18750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15601e+04    5.95303e+04    4.09553e+04    3.64931e+03   -9.37748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83030e+04    3.77737e+05    9.49620e+05   -5.81169e+04   -7.30899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10858e+04   -5.86404e+06    1.17914e+06   -4.68490e+06   -4.50445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12016e+02   -2.10786e+02   -3.84279e+00    5.07956e-06

           Step           Time
        9380000    18760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16636e+04    6.00553e+04    4.09863e+04    3.71439e+03   -9.29823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81412e+04    3.78192e+05    9.51026e+05   -5.81891e+04   -7.31133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10698e+04   -5.86396e+06    1.18488e+06   -4.67908e+06   -4.50429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13535e+02   -2.11309e+02    3.37022e+01    5.22126e-06

           Step           Time
        9385000    18770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15884e+04    6.00193e+04    4.10663e+04    3.90958e+03   -9.38871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82910e+04    3.77892e+05    9.45477e+05   -5.81156e+04   -7.29923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14649e+04   -5.85703e+06    1.18387e+06   -4.67316e+06   -4.50421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.10777e+02    9.88830e+00    5.15617e-06

           Step           Time
        9390000    18780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15449e+04    6.07731e+04    4.13745e+04    3.78859e+03   -9.48683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82077e+04    3.78161e+05    9.51128e+05   -5.81010e+04   -7.30733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11449e+04   -5.85880e+06    1.18491e+06   -4.67388e+06   -4.50409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13543e+02   -2.10670e+02    5.62181e+01    5.16828e-06

           Step           Time
        9395000    18790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11266e+04    5.98943e+04    4.10664e+04    3.57935e+03   -9.41935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84552e+04    3.78837e+05    9.44493e+05   -5.81759e+04   -7.30544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11980e+04   -5.86438e+06    1.18303e+06   -4.68135e+06   -4.50408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.11213e+02   -1.31381e+00    5.15451e-06

           Step           Time
        9400000    18800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15037e+04    5.99165e+04    4.10098e+04    3.60047e+03   -9.54887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82922e+04    3.79040e+05    9.42515e+05   -5.81435e+04   -7.29970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11365e+04   -5.86038e+06    1.18180e+06   -4.67858e+06   -4.50399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.10979e+02   -5.35411e+01    5.15977e-06

           Step           Time
        9405000    18810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13239e+04    5.99610e+04    4.10935e+04    3.66551e+03   -9.55269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81644e+04    3.78115e+05    9.42484e+05   -5.81287e+04   -7.29890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13585e+04   -5.86042e+06    1.17992e+06   -4.68050e+06   -4.50388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12221e+02   -2.10871e+02   -4.51138e+01    5.16751e-06

           Step           Time
        9410000    18820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15659e+04    5.99742e+04    4.09436e+04    3.76732e+03   -9.54490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82894e+04    3.78470e+05    9.45595e+05   -5.81747e+04   -7.30464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11940e+04   -5.86256e+06    1.18052e+06   -4.68204e+06   -4.50373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12381e+02   -2.11205e+02   -3.49948e+01    5.17216e-06

           Step           Time
        9415000    18830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12703e+04    6.04184e+04    4.08032e+04    3.62664e+03   -9.53530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84214e+04    3.78380e+05    9.45173e+05   -5.81026e+04   -7.30628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10924e+04   -5.86474e+06    1.18284e+06   -4.68190e+06   -4.50367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12994e+02   -2.10682e+02   -1.77069e+01    5.10731e-06

           Step           Time
        9420000    18840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16553e+04    6.02476e+04    4.11324e+04    3.68739e+03   -9.40168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81538e+04    3.77750e+05    9.46996e+05   -5.82020e+04   -7.30430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14532e+04   -5.86083e+06    1.18167e+06   -4.67915e+06   -4.50356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12686e+02   -2.11403e+02    8.41081e+00    5.06257e-06

           Step           Time
        9425000    18850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12380e+04    5.99468e+04    4.10047e+04    3.68731e+03   -9.63480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84343e+04    3.78568e+05    9.45196e+05   -5.81905e+04   -7.30423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10741e+04   -5.86290e+06    1.18516e+06   -4.67775e+06   -4.50356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13607e+02   -2.11319e+02    2.16310e+01    5.15848e-06

           Step           Time
        9430000    18860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17643e+04    6.00086e+04    4.13544e+04    3.69686e+03   -9.61495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83011e+04    3.77818e+05    9.44747e+05   -5.81501e+04   -7.29984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11023e+04   -5.85881e+06    1.18111e+06   -4.67770e+06   -4.50342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12537e+02   -2.11026e+02   -2.00025e+01    5.21730e-06

           Step           Time
        9435000    18870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16465e+04    5.93844e+04    4.09706e+04    3.69728e+03   -9.54981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83014e+04    3.78852e+05    9.47507e+05   -5.81522e+04   -7.30792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09714e+04   -5.86429e+06    1.18351e+06   -4.68078e+06   -4.50337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13172e+02   -2.11042e+02   -1.36258e+01    5.25554e-06

           Step           Time
        9440000    18880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20914e+04    6.07078e+04    4.10363e+04    3.62710e+03   -9.46484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78847e+04    3.77634e+05    9.48420e+05   -5.81225e+04   -7.30785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11124e+04   -5.86292e+06    1.18085e+06   -4.68207e+06   -4.50321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12468e+02   -2.10826e+02   -3.67710e+01    5.22084e-06

           Step           Time
        9445000    18890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17401e+04    5.99711e+04    4.10424e+04    3.70632e+03   -9.46422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81364e+04    3.77977e+05    9.51250e+05   -5.81805e+04   -7.30936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12785e+04   -5.86191e+06    1.18450e+06   -4.67740e+06   -4.50317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13434e+02   -2.11247e+02    5.23069e+01    5.17133e-06

           Step           Time
        9450000    18900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21658e+04    6.00928e+04    4.10010e+04    3.56182e+03   -9.53048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82615e+04    3.77834e+05    9.49864e+05   -5.81604e+04   -7.30784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14887e+04   -5.86126e+06    1.18283e+06   -4.67843e+06   -4.50304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.11101e+02    1.45646e+01    5.10483e-06

           Step           Time
        9455000    18910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14078e+04    6.03375e+04    4.10710e+04    3.64159e+03   -9.49864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82063e+04    3.78656e+05    9.46505e+05   -5.82367e+04   -7.30535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07038e+04   -5.86256e+06    1.18426e+06   -4.67830e+06   -4.50301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13370e+02   -2.11655e+02    1.59257e+01    5.21261e-06

           Step           Time
        9460000    18920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16542e+04    5.97578e+04    4.09387e+04    3.70994e+03   -9.58036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81720e+04    3.77552e+05    9.43703e+05   -5.82435e+04   -7.30203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10068e+04   -5.86336e+06    1.18394e+06   -4.67942e+06   -4.50299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.11704e+02   -1.28174e+01    5.24408e-06

           Step           Time
        9465000    18930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15093e+04    6.02129e+04    4.10746e+04    3.69308e+03   -9.43229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82153e+04    3.78395e+05    9.43644e+05   -5.80595e+04   -7.29813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13453e+04   -5.85754e+06    1.18315e+06   -4.67439e+06   -4.50295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.10370e+02   -6.32223e+01    5.21810e-06

           Step           Time
        9470000    18940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16009e+04    5.98501e+04    4.15706e+04    3.68277e+03   -9.55342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84011e+04    3.77977e+05    9.45096e+05   -5.81524e+04   -7.30011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14152e+04   -5.85822e+06    1.18292e+06   -4.67530e+06   -4.50276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.11043e+02   -1.14079e+01    5.19377e-06

           Step           Time
        9475000    18950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17543e+04    6.01428e+04    4.11218e+04    3.67623e+03   -9.44147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83434e+04    3.78710e+05    9.46663e+05   -5.82047e+04   -7.30364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09761e+04   -5.85990e+06    1.18352e+06   -4.67637e+06   -4.50274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13175e+02   -2.11422e+02    1.19866e+00    5.22471e-06

Writing checkpoint, step 9475700 at Tue Sep 10 12:05:33 2024


           Step           Time
        9480000    18960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17097e+04    5.93923e+04    4.11925e+04    3.69691e+03   -9.65544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82461e+04    3.78272e+05    9.44308e+05   -5.82000e+04   -7.30485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10668e+04   -5.86482e+06    1.18143e+06   -4.68339e+06   -4.50266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12622e+02   -2.11388e+02   -2.99843e+01    5.23366e-06

           Step           Time
        9485000    18970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19035e+04    6.00797e+04    4.12586e+04    3.68919e+03   -9.66489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81145e+04    3.78306e+05    9.51936e+05   -5.81493e+04   -7.31121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09379e+04   -5.86280e+06    1.18067e+06   -4.68213e+06   -4.50243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12419e+02   -2.11021e+02    6.39828e+01    5.18245e-06

           Step           Time
        9490000    18980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15709e+04    6.05639e+04    4.10084e+04    3.57244e+03   -9.56532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82969e+04    3.77617e+05    9.45793e+05   -5.81117e+04   -7.30222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12897e+04   -5.86019e+06    1.18247e+06   -4.67771e+06   -4.50242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.10748e+02   -1.42687e+01    5.09560e-06

           Step           Time
        9495000    18990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17864e+04    6.04325e+04    4.13456e+04    3.65677e+03   -9.50953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82032e+04    3.77925e+05    9.45786e+05   -5.80993e+04   -7.30020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13610e+04   -5.85732e+06    1.18593e+06   -4.67138e+06   -4.50232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13813e+02   -2.10658e+02   -5.69615e+01    5.25065e-06

           Step           Time
        9500000    19000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15617e+04    6.02398e+04    4.10939e+04    3.78112e+03   -9.43589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83907e+04    3.77410e+05    9.46537e+05   -5.81171e+04   -7.30153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09523e+04   -5.85912e+06    1.18408e+06   -4.67504e+06   -4.50223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.10787e+02   -7.32547e+00    5.18941e-06

           Step           Time
        9505000    19010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15688e+04    6.01086e+04    4.08541e+04    3.74540e+03   -9.63621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82211e+04    3.77840e+05    9.48698e+05   -5.80439e+04   -7.30426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11812e+04   -5.85973e+06    1.18362e+06   -4.67611e+06   -4.50216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.10258e+02    2.72696e+00    5.14183e-06

           Step           Time
        9510000    19020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14822e+04    5.99266e+04    4.10080e+04    3.68066e+03   -9.56482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82968e+04    3.77726e+05    9.49305e+05   -5.81698e+04   -7.30915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12547e+04   -5.86420e+06    1.18205e+06   -4.68215e+06   -4.50206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12786e+02   -2.11170e+02    1.38885e+01    5.16446e-06

           Step           Time
        9515000    19030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17270e+04    6.03362e+04    4.08363e+04    3.74682e+03   -9.46260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80828e+04    3.78048e+05    9.45707e+05   -5.81560e+04   -7.30206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12711e+04   -5.85992e+06    1.18665e+06   -4.67327e+06   -4.50204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14003e+02   -2.11069e+02   -4.56744e+01    5.20083e-06

           Step           Time
        9520000    19040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16320e+04    6.04300e+04    4.11247e+04    3.80914e+03   -9.67336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82640e+04    3.78049e+05    9.44879e+05   -5.81841e+04   -7.29864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10339e+04   -5.85727e+06    1.18401e+06   -4.67326e+06   -4.50191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.11273e+02   -7.75377e+00    5.17941e-06

           Step           Time
        9525000    19050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16908e+04    6.05939e+04    4.12331e+04    3.64777e+03   -9.59737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82690e+04    3.77488e+05    9.47145e+05   -5.81051e+04   -7.30637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06765e+04   -5.86333e+06    1.18276e+06   -4.68058e+06   -4.50188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12972e+02   -2.10700e+02   -3.25484e+01    5.14491e-06

           Step           Time
        9530000    19060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19147e+04    6.03123e+04    4.12396e+04    3.71465e+03   -9.73873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81656e+04    3.77073e+05    9.46143e+05   -5.81265e+04   -7.29938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08617e+04   -5.85782e+06    1.18207e+06   -4.67575e+06   -4.50177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.10856e+02   -1.55408e+01    5.24072e-06

           Step           Time
        9535000    19070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16033e+04    6.01852e+04    4.12564e+04    3.73030e+03   -9.63967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81742e+04    3.77378e+05    9.45680e+05   -5.81829e+04   -7.30212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08192e+04   -5.86112e+06    1.18462e+06   -4.67650e+06   -4.50172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13464e+02   -2.11264e+02   -3.68339e+01    5.23148e-06

           Step           Time
        9540000    19080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15381e+04    6.02660e+04    4.14679e+04    3.69941e+03   -9.52232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82356e+04    3.76727e+05    9.51736e+05   -5.80884e+04   -7.30795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10115e+04   -5.86088e+06    1.18715e+06   -4.67373e+06   -4.50163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14134e+02   -2.10580e+02    3.49494e+01    5.22170e-06

           Step           Time
        9545000    19090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17347e+04    5.98464e+04    4.11611e+04    3.50926e+03   -9.56433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83357e+04    3.78111e+05    9.49405e+05   -5.81830e+04   -7.30753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09982e+04   -5.86217e+06    1.18345e+06   -4.67872e+06   -4.50152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.11265e+02    3.49696e+01    5.21088e-06

           Step           Time
        9550000    19100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15578e+04    6.05713e+04    4.10655e+04    3.61370e+03   -9.74554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82463e+04    3.77349e+05    9.52755e+05   -5.81231e+04   -7.31136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11437e+04   -5.86292e+06    1.18242e+06   -4.68050e+06   -4.50138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.10831e+02    3.92760e+01    5.29199e-06

           Step           Time
        9555000    19110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20154e+04    6.00314e+04    4.12105e+04    3.67556e+03   -9.62386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82685e+04    3.78258e+05    9.47891e+05   -5.81863e+04   -7.30639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08982e+04   -5.86195e+06    1.18488e+06   -4.67707e+06   -4.50134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13535e+02   -2.11289e+02   -1.43116e+00    5.19399e-06

           Step           Time
        9560000    19120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19236e+04    6.03600e+04    4.08426e+04    3.58190e+03   -9.64719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86342e+04    3.78301e+05    9.51827e+05   -5.81192e+04   -7.31096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09915e+04   -5.86227e+06    1.18304e+06   -4.67923e+06   -4.50126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.10802e+02    7.77025e+01    5.21215e-06

           Step           Time
        9565000    19130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17784e+04    5.98464e+04    4.11343e+04    3.62200e+03   -9.50412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79176e+04    3.76814e+05    9.49961e+05   -5.81629e+04   -7.30478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08488e+04   -5.86052e+06    1.18328e+06   -4.67724e+06   -4.50133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13111e+02   -2.11119e+02    1.06743e+01    5.20385e-06

           Step           Time
        9570000    19140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15630e+04    6.01959e+04    4.15287e+04    3.79110e+03   -9.69038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83176e+04    3.78037e+05    9.45953e+05   -5.81925e+04   -7.30287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11208e+04   -5.86024e+06    1.18243e+06   -4.67782e+06   -4.50116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12886e+02   -2.11334e+02    1.38994e+01    5.25764e-06

           Step           Time
        9575000    19150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14918e+04    5.98222e+04    4.11198e+04    3.61192e+03   -9.41879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83187e+04    3.78450e+05    9.46167e+05   -5.81969e+04   -7.30702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05741e+04   -5.86508e+06    1.18144e+06   -4.68364e+06   -4.50106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12623e+02   -2.11366e+02   -3.76556e+01    5.22779e-06

           Step           Time
        9580000    19160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19636e+04    6.00770e+04    4.09394e+04    3.83654e+03   -9.46166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82302e+04    3.77645e+05    9.45676e+05   -5.81333e+04   -7.29821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11092e+04   -5.85633e+06    1.18335e+06   -4.67298e+06   -4.50097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13130e+02   -2.10905e+02   -1.66255e+01    5.28859e-06

           Step           Time
        9585000    19170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20324e+04    5.98401e+04    4.11870e+04    3.62257e+03   -9.67683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84599e+04    3.77934e+05    9.46083e+05   -5.81468e+04   -7.30021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11064e+04   -5.85777e+06    1.18457e+06   -4.67320e+06   -4.50086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.11003e+02    1.57657e+01    5.24484e-06

           Step           Time
        9590000    19180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14218e+04    6.02716e+04    4.08244e+04    3.61631e+03   -9.63707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84026e+04    3.78189e+05    9.45563e+05   -5.81808e+04   -7.30469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07936e+04   -5.86343e+06    1.18489e+06   -4.67854e+06   -4.50084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13537e+02   -2.11249e+02   -1.35388e-01    5.27334e-06

           Step           Time
        9595000    19190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16425e+04    6.02100e+04    4.13786e+04    3.68049e+03   -9.81142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83137e+04    3.77669e+05    9.48272e+05   -5.81098e+04   -7.30344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11067e+04   -5.85909e+06    1.18281e+06   -4.67627e+06   -4.50071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.10735e+02    5.48032e+00    5.31784e-06

           Step           Time
        9600000    19200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14123e+04    6.02160e+04    4.11286e+04    3.67525e+03   -9.73876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81963e+04    3.78331e+05    9.46450e+05   -5.81963e+04   -7.30403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11662e+04   -5.86139e+06    1.18566e+06   -4.67573e+06   -4.50065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13739e+02   -2.11361e+02   -2.12817e+01    5.23077e-06

           Step           Time
        9605000    19210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20159e+04    6.06756e+04    4.12624e+04    3.65949e+03   -9.70950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80992e+04    3.77651e+05    9.45018e+05   -5.81229e+04   -7.29961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13376e+04   -5.85773e+06    1.18203e+06   -4.67570e+06   -4.50051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12780e+02   -2.10830e+02   -3.73780e+01    5.25068e-06

           Step           Time
        9610000    19220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16800e+04    5.99308e+04    4.13923e+04    3.59944e+03   -9.40374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82768e+04    3.78454e+05    9.46041e+05   -5.81481e+04   -7.30314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09712e+04   -5.86035e+06    1.18357e+06   -4.67678e+06   -4.50044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.11012e+02    9.30199e-01    5.22733e-06

           Step           Time
        9615000    19230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17754e+04    6.04371e+04    4.07188e+04    3.65728e+03   -9.53079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80493e+04    3.78005e+05    9.46870e+05   -5.81583e+04   -7.30481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09376e+04   -5.86205e+06    1.18269e+06   -4.67936e+06   -4.50036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12953e+02   -2.11086e+02   -1.59928e+01    5.17562e-06

           Step           Time
        9620000    19240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16198e+04    6.00395e+04    4.12358e+04    3.60191e+03   -9.58756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83769e+04    3.77698e+05    9.49496e+05   -5.81839e+04   -7.30938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12450e+04   -5.86384e+06    1.18504e+06   -4.67880e+06   -4.50034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13576e+02   -2.11272e+02    2.68396e+01    5.23050e-06

           Step           Time
        9625000    19250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19288e+04    6.06164e+04    4.12115e+04    3.76950e+03   -9.48326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81676e+04    3.77122e+05    9.46436e+05   -5.81548e+04   -7.30427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12217e+04   -5.86143e+06    1.18527e+06   -4.67616e+06   -4.50017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13637e+02   -2.11061e+02   -1.92633e+01    5.26772e-06

           Step           Time
        9630000    19260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17493e+04    6.00363e+04    4.11701e+04    3.70396e+03   -9.57514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85354e+04    3.77762e+05    9.49800e+05   -5.82209e+04   -7.30935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09706e+04   -5.86342e+06    1.18568e+06   -4.67774e+06   -4.50007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13746e+02   -2.11540e+02    5.43170e+01    5.22857e-06

           Step           Time
        9635000    19270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13854e+04    6.05873e+04    4.14398e+04    3.61843e+03   -9.35736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80386e+04    3.77843e+05    9.45670e+05   -5.81468e+04   -7.30559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10395e+04   -5.86347e+06    1.18285e+06   -4.68062e+06   -4.50000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12997e+02   -2.11003e+02   -4.97902e+01    5.26178e-06

           Step           Time
        9640000    19280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14013e+04    5.94523e+04    4.10975e+04    3.78328e+03   -9.51898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83263e+04    3.77767e+05    9.46897e+05   -5.80981e+04   -7.30270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14082e+04   -5.86018e+06    1.18259e+06   -4.67759e+06   -4.50003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.10650e+02   -8.74981e+00    5.27508e-06

Writing checkpoint, step 9644000 at Tue Sep 10 12:20:33 2024


           Step           Time
        9645000    19290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16251e+04    6.05730e+04    4.09976e+04    3.54712e+03   -9.40953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82127e+04    3.78618e+05    9.52349e+05   -5.81940e+04   -7.31114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12170e+04   -5.86160e+06    1.18378e+06   -4.67782e+06   -4.49987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.11345e+02    4.48962e+01    5.23073e-06

           Step           Time
        9650000    19300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15946e+04    5.96440e+04    4.11755e+04    3.65143e+03   -9.51032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82485e+04    3.78674e+05    9.50696e+05   -5.80979e+04   -7.31013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13030e+04   -5.86275e+06    1.18067e+06   -4.68208e+06   -4.49974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12420e+02   -2.10648e+02    9.79324e+00    5.24962e-06

           Step           Time
        9655000    19310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15546e+04    6.06965e+04    4.12871e+04    3.69384e+03   -9.64276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81293e+04    3.78133e+05    9.46185e+05   -5.80673e+04   -7.29998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09809e+04   -5.85703e+06    1.18382e+06   -4.67320e+06   -4.49974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.10427e+02   -2.18554e+01    5.25258e-06

           Step           Time
        9660000    19320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19899e+04    5.98653e+04    4.11623e+04    3.63885e+03   -9.54105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80741e+04    3.78383e+05    9.44538e+05   -5.82338e+04   -7.30315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11113e+04   -5.86216e+06    1.18458e+06   -4.67759e+06   -4.49967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13453e+02   -2.11634e+02   -2.29480e+01    5.20269e-06

           Step           Time
        9665000    19330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17371e+04    6.00586e+04    4.14405e+04    3.77197e+03   -9.64853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83456e+04    3.78497e+05    9.48774e+05   -5.80880e+04   -7.30477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11037e+04   -5.85877e+06    1.18692e+06   -4.67185e+06   -4.49953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14075e+02   -2.10577e+02    1.63269e+01    5.25940e-06

           Step           Time
        9670000    19340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14433e+04    6.05590e+04    4.12524e+04    3.70450e+03   -9.56522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81281e+04    3.79319e+05    9.50256e+05   -5.80956e+04   -7.30702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08077e+04   -5.85922e+06    1.18212e+06   -4.67710e+06   -4.49948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.10632e+02    1.04767e+01    5.26777e-06

           Step           Time
        9675000    19350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17942e+04    5.96607e+04    4.12077e+04    3.60069e+03   -9.59458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82900e+04    3.78692e+05    9.46820e+05   -5.80909e+04   -7.30349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12178e+04   -5.85989e+06    1.18198e+06   -4.67791e+06   -4.49931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.10598e+02   -1.81285e+01    5.24475e-06

           Step           Time
        9680000    19360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18353e+04    5.95884e+04    4.10114e+04    3.69755e+03   -9.77535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83494e+04    3.77395e+05    9.46519e+05   -5.81121e+04   -7.30027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10843e+04   -5.85868e+06    1.18136e+06   -4.67732e+06   -4.49929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12603e+02   -2.10751e+02    1.15642e+01    5.20013e-06

           Step           Time
        9685000    19370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13201e+04    6.04105e+04    4.09813e+04    3.74366e+03   -9.62586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82522e+04    3.77329e+05    9.51155e+05   -5.81591e+04   -7.30892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13414e+04   -5.86217e+06    1.18391e+06   -4.67826e+06   -4.49916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13277e+02   -2.11092e+02    1.96720e+01    5.21358e-06

           Step           Time
        9690000    19380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11045e+04    6.01100e+04    4.08989e+04    3.59071e+03   -9.45450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81826e+04    3.78895e+05    9.44636e+05   -5.81580e+04   -7.30281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09730e+04   -5.86203e+06    1.18101e+06   -4.68102e+06   -4.49913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12511e+02   -2.11084e+02   -2.14887e+01    5.32246e-06

           Step           Time
        9695000    19390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16868e+04    6.00056e+04    4.11771e+04    3.72946e+03   -9.56125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83108e+04    3.78420e+05    9.43710e+05   -5.81998e+04   -7.30082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12800e+04   -5.86026e+06    1.18291e+06   -4.67735e+06   -4.49900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13014e+02   -2.11387e+02   -5.41094e+01    5.21602e-06

           Step           Time
        9700000    19400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21434e+04    5.99382e+04    4.11438e+04    3.66852e+03   -9.58128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82650e+04    3.78370e+05    9.46627e+05   -5.81431e+04   -7.30477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10824e+04   -5.86126e+06    1.18465e+06   -4.67661e+06   -4.49890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.10976e+02   -3.53368e+01    5.31449e-06

           Step           Time
        9705000    19410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22027e+04    5.96157e+04    4.14545e+04    3.81968e+03   -9.70216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81976e+04    3.77914e+05    9.41876e+05   -5.80992e+04   -7.29458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10653e+04   -5.85623e+06    1.18418e+06   -4.67206e+06   -4.49887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.10657e+02   -5.27386e+01    5.28694e-06

           Step           Time
        9710000    19420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13536e+04    5.95797e+04    4.12731e+04    3.58063e+03   -9.46581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84807e+04    3.78558e+05    9.48227e+05   -5.81804e+04   -7.30741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12512e+04   -5.86275e+06    1.18086e+06   -4.68189e+06   -4.49869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12471e+02   -2.11246e+02    4.02237e+01    5.19568e-06

           Step           Time
        9715000    19430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12371e+04    5.97112e+04    4.14509e+04    3.74541e+03   -9.59508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82188e+04    3.78032e+05    9.46670e+05   -5.81515e+04   -7.30258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15221e+04   -5.85974e+06    1.17770e+06   -4.68204e+06   -4.49863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11634e+02   -2.11037e+02   -3.95630e+01    5.23478e-06

           Step           Time
        9720000    19440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17027e+04    5.92341e+04    4.10769e+04    3.64744e+03   -9.73788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83105e+04    3.78158e+05    9.50380e+05   -5.82145e+04   -7.30605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07835e+04   -5.86071e+06    1.17969e+06   -4.68102e+06   -4.49857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12161e+02   -2.11494e+02    4.04873e+01    5.28465e-06

           Step           Time
        9725000    19450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16237e+04    6.04634e+04    4.13007e+04    3.52852e+03   -9.50010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81515e+04    3.77255e+05    9.50891e+05   -5.81731e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13222e+04   -5.85995e+06    1.18409e+06   -4.67585e+06   -4.49844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13326e+02   -2.11193e+02    3.14468e+01    5.21257e-06

           Step           Time
        9730000    19460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15812e+04    6.05093e+04    4.09578e+04    3.77030e+03   -9.41487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83711e+04    3.77641e+05    9.44575e+05   -5.81506e+04   -7.29976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11576e+04   -5.85876e+06    1.18160e+06   -4.67716e+06   -4.49838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.11030e+02   -1.54135e+01    5.37994e-06

           Step           Time
        9735000    19470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16544e+04    6.08805e+04    4.09444e+04    3.59518e+03   -9.82706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83801e+04    3.78536e+05    9.45650e+05   -5.81538e+04   -7.30250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07108e+04   -5.86013e+06    1.18505e+06   -4.67508e+06   -4.49827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13578e+02   -2.11053e+02    1.13976e+01    5.23128e-06

           Step           Time
        9740000    19480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18798e+04    6.02853e+04    4.15268e+04    3.65678e+03   -9.41210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82928e+04    3.77820e+05    9.48756e+05   -5.80465e+04   -7.30363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10567e+04   -5.85782e+06    1.18490e+06   -4.67292e+06   -4.49823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13539e+02   -2.10276e+02   -1.19941e+01    5.25603e-06

           Step           Time
        9745000    19490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17122e+04    6.03227e+04    4.12104e+04    3.68298e+03   -9.67356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83104e+04    3.78020e+05    9.44978e+05   -5.81163e+04   -7.29916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12518e+04   -5.85747e+06    1.18363e+06   -4.67384e+06   -4.49818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.10782e+02   -1.16261e+01    5.28038e-06

           Step           Time
        9750000    19500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15349e+04    5.99599e+04    4.11957e+04    3.62026e+03   -9.45393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82229e+04    3.77768e+05    9.46104e+05   -5.81303e+04   -7.30569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11425e+04   -5.86372e+06    1.18531e+06   -4.67841e+06   -4.49810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13648e+02   -2.10883e+02   -3.50113e+01    5.14651e-06

           Step           Time
        9755000    19510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12532e+04    6.00544e+04    4.13377e+04    3.69539e+03   -9.59831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82367e+04    3.78322e+05    9.44094e+05   -5.81620e+04   -7.30102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13311e+04   -5.86046e+06    1.18336e+06   -4.67710e+06   -4.49807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13133e+02   -2.11113e+02   -3.67197e+01    5.21982e-06

           Step           Time
        9760000    19520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18439e+04    5.99935e+04    4.09137e+04    3.61369e+03   -9.62138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80856e+04    3.79133e+05    9.48245e+05   -5.80456e+04   -7.30523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13048e+04   -5.85976e+06    1.18593e+06   -4.67383e+06   -4.49791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13812e+02   -2.10270e+02    1.17445e+01    5.27125e-06

           Step           Time
        9765000    19530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15380e+04    6.03716e+04    4.10530e+04    3.74659e+03   -9.54231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82896e+04    3.78098e+05    9.46152e+05   -5.81896e+04   -7.30369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10885e+04   -5.86108e+06    1.18358e+06   -4.67750e+06   -4.49784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.11313e+02   -2.33665e+01    5.28448e-06

           Step           Time
        9770000    19540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18702e+04    6.01840e+04    4.12247e+04    3.77213e+03   -9.49442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81387e+04    3.78087e+05    9.47770e+05   -5.81559e+04   -7.30110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08233e+04   -5.85688e+06    1.18513e+06   -4.67174e+06   -4.49772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13601e+02   -2.11069e+02   -2.91443e+01    5.22476e-06

           Step           Time
        9775000    19550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19173e+04    6.05368e+04    4.09949e+04    3.65187e+03   -9.61878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80963e+04    3.76905e+05    9.46024e+05   -5.81476e+04   -7.30149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08273e+04   -5.86030e+06    1.18212e+06   -4.67818e+06   -4.49762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.11008e+02   -5.44451e+01    5.19533e-06

           Step           Time
        9780000    19560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18779e+04    6.04691e+04    4.09933e+04    3.69825e+03   -9.48518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82418e+04    3.78243e+05    9.46265e+05   -5.81049e+04   -7.30004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10864e+04   -5.85675e+06    1.18455e+06   -4.67220e+06   -4.49750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13447e+02   -2.10699e+02   -4.28967e+01    5.17016e-06

           Step           Time
        9785000    19570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14038e+04    6.01389e+04    4.08368e+04    3.69322e+03   -9.52560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83018e+04    3.78474e+05    9.47162e+05   -5.80948e+04   -7.30429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11502e+04   -5.86075e+06    1.18347e+06   -4.67728e+06   -4.49747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13161e+02   -2.10626e+02    3.62774e+01    5.20511e-06

           Step           Time
        9790000    19580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21352e+04    6.05342e+04    4.07060e+04    3.55754e+03   -9.51130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79540e+04    3.77716e+05    9.51242e+05   -5.81263e+04   -7.30927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06691e+04   -5.86239e+06    1.18800e+06   -4.67439e+06   -4.49740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14361e+02   -2.10854e+02    1.55375e+01    5.21439e-06

           Step           Time
        9795000    19590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15234e+04    6.05287e+04    4.11710e+04    3.84889e+03   -9.54425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81411e+04    3.78124e+05    9.43213e+05   -5.81493e+04   -7.29782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11442e+04   -5.85782e+06    1.18142e+06   -4.67640e+06   -4.49734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12620e+02   -2.11020e+02   -5.30755e+01    5.11266e-06

           Step           Time
        9800000    19600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18097e+04    6.03154e+04    4.10969e+04    3.77066e+03   -9.55683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84785e+04    3.77526e+05    9.50483e+05   -5.80774e+04   -7.30583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14106e+04   -5.85857e+06    1.18170e+06   -4.67687e+06   -4.49725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12693e+02   -2.10500e+02    4.43335e+01    5.30628e-06

           Step           Time
        9805000    19610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18503e+04    5.98228e+04    4.09781e+04    3.66562e+03   -9.70557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80740e+04    3.78102e+05    9.50187e+05   -5.81431e+04   -7.30515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13207e+04   -5.85900e+06    1.18384e+06   -4.67517e+06   -4.49719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13258e+02   -2.10976e+02    4.20433e+01    5.23178e-06

           Step           Time
        9810000    19620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18430e+04    5.93136e+04    4.12549e+04    3.89548e+03   -9.64301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81550e+04    3.77227e+05    9.47634e+05   -5.81347e+04   -7.30332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12078e+04   -5.86057e+06    1.17883e+06   -4.68174e+06   -4.49704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11933e+02   -2.10915e+02   -4.62110e+01    5.22433e-06

Writing checkpoint, step 9811800 at Tue Sep 10 12:35:33 2024


           Step           Time
        9815000    19630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11731e+04    6.01438e+04    4.11410e+04    3.46690e+03   -9.60562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82482e+04    3.78072e+05    9.48535e+05   -5.82412e+04   -7.30906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06832e+04   -5.86544e+06    1.18125e+06   -4.68419e+06   -4.49702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12574e+02   -2.11688e+02    2.58881e+01    5.12802e-06

           Step           Time
        9820000    19640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18770e+04    5.94340e+04    4.10279e+04    3.80987e+03   -9.60077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83096e+04    3.77849e+05    9.44893e+05   -5.81388e+04   -7.30065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09837e+04   -5.86021e+06    1.18290e+06   -4.67730e+06   -4.49701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.10944e+02   -3.10621e+01    5.22448e-06

           Step           Time
        9825000    19650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18130e+04    6.00698e+04    4.12879e+04    3.80849e+03   -9.58848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83604e+04    3.77479e+05    9.46223e+05   -5.81577e+04   -7.30351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13252e+04   -5.86089e+06    1.18097e+06   -4.67992e+06   -4.49683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12498e+02   -2.11082e+02   -3.43801e+01    5.19740e-06

           Step           Time
        9830000    19660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13544e+04    6.02549e+04    4.11659e+04    3.64527e+03   -9.68667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82219e+04    3.78121e+05    9.49537e+05   -5.81160e+04   -7.30406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10032e+04   -5.85856e+06    1.18167e+06   -4.67688e+06   -4.49680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12686e+02   -2.10780e+02    3.91010e+01    5.22512e-06

           Step           Time
        9835000    19670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12174e+04    6.00192e+04    4.09947e+04    3.70077e+03   -9.56299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83028e+04    3.78389e+05    9.48846e+05   -5.81438e+04   -7.30594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11050e+04   -5.86107e+06    1.18191e+06   -4.67916e+06   -4.49682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12749e+02   -2.10981e+02    4.33999e+01    5.17487e-06

           Step           Time
        9840000    19680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19820e+04    6.02582e+04    4.12078e+04    3.60784e+03   -9.62572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80984e+04    3.78000e+05    9.49377e+05   -5.81340e+04   -7.30617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14831e+04   -5.85992e+06    1.18040e+06   -4.67952e+06   -4.49649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12349e+02   -2.10910e+02    2.99861e+01    5.24029e-06

           Step           Time
        9845000    19690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18365e+04    6.02301e+04    4.11760e+04    3.62442e+03   -9.52592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82507e+04    3.77410e+05    9.45549e+05   -5.81267e+04   -7.30143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12371e+04   -5.85977e+06    1.17983e+06   -4.67994e+06   -4.49648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12197e+02   -2.10857e+02   -2.73065e+01    5.26295e-06

           Step           Time
        9850000    19700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14694e+04    6.00498e+04    4.11412e+04    3.61175e+03   -9.59909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82093e+04    3.77951e+05    9.52208e+05   -5.81642e+04   -7.30975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13074e+04   -5.86156e+06    1.17863e+06   -4.68294e+06   -4.49639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11879e+02   -2.11129e+02    2.66719e+01    5.20034e-06

           Step           Time
        9855000    19710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15623e+04    6.01809e+04    4.15489e+04    3.63606e+03   -9.52317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82874e+04    3.77742e+05    9.47723e+05   -5.82152e+04   -7.30752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11668e+04   -5.86341e+06    1.17996e+06   -4.68346e+06   -4.49627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12232e+02   -2.11499e+02    1.55585e+01    5.30836e-06

           Step           Time
        9860000    19720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17319e+04    6.11497e+04    4.12116e+04    3.64453e+03   -9.50218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83098e+04    3.77742e+05    9.49305e+05   -5.81258e+04   -7.30465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12307e+04   -5.85795e+06    1.18268e+06   -4.67527e+06   -4.49626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12953e+02   -2.10850e+02   -9.53920e-01    5.25526e-06

           Step           Time
        9865000    19730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21033e+04    6.10745e+04    4.10348e+04    3.71589e+03   -9.42642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80194e+04    3.77425e+05    9.47994e+05   -5.81769e+04   -7.30379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11289e+04   -5.85889e+06    1.18523e+06   -4.67366e+06   -4.49611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13627e+02   -2.11221e+02   -1.02390e+01    5.24100e-06

           Step           Time
        9870000    19740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15487e+04    6.02131e+04    4.10031e+04    3.67528e+03   -9.63887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81325e+04    3.78574e+05    9.50612e+05   -5.81623e+04   -7.30705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09231e+04   -5.86017e+06    1.18348e+06   -4.67669e+06   -4.49601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.11115e+02    4.90258e+01    5.19239e-06

           Step           Time
        9875000    19750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20825e+04    6.02790e+04    4.10046e+04    3.54277e+03   -9.47555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81799e+04    3.77857e+05    9.45238e+05   -5.81951e+04   -7.30322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11197e+04   -5.86158e+06    1.17870e+06   -4.68288e+06   -4.49592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11898e+02   -2.11353e+02   -3.48247e+01    5.24125e-06

           Step           Time
        9880000    19760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15297e+04    6.02729e+04    4.13041e+04    3.56610e+03   -9.68935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82899e+04    3.77937e+05    9.53319e+05   -5.81861e+04   -7.31038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10951e+04   -5.86094e+06    1.18287e+06   -4.67807e+06   -4.49586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.11287e+02    7.17880e+01    5.21015e-06

           Step           Time
        9885000    19770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17508e+04    5.96888e+04    4.14671e+04    3.74959e+03   -9.64576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80981e+04    3.78036e+05    9.43307e+05   -5.81318e+04   -7.29902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10212e+04   -5.85968e+06    1.17968e+06   -4.68000e+06   -4.49575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12159e+02   -2.10894e+02   -7.07997e+01    5.12669e-06

           Step           Time
        9890000    19780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16270e+04    6.02967e+04    4.12913e+04    3.73214e+03   -9.37016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82718e+04    3.78326e+05    9.45610e+05   -5.81445e+04   -7.29913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09549e+04   -5.85653e+06    1.18223e+06   -4.67431e+06   -4.49572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12832e+02   -2.10986e+02    1.43233e+01    5.36674e-06

           Step           Time
        9895000    19790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12776e+04    5.99189e+04    4.13222e+04    3.65391e+03   -9.60242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79946e+04    3.78026e+05    9.49278e+05   -5.82116e+04   -7.31067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06429e+04   -5.86637e+06    1.17999e+06   -4.68638e+06   -4.49567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12239e+02   -2.11472e+02    1.94192e+01    5.14907e-06

           Step           Time
        9900000    19800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23658e+04    6.04523e+04    4.11960e+04    3.82275e+03   -9.69059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80535e+04    3.77372e+05    9.42471e+05   -5.81171e+04   -7.29886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09756e+04   -5.85995e+06    1.18085e+06   -4.67910e+06   -4.49550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.10787e+02   -7.25181e+01    5.23924e-06

           Step           Time
        9905000    19810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21803e+04    6.03814e+04    4.11982e+04    3.66349e+03   -9.66849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80478e+04    3.77704e+05    9.47769e+05   -5.81909e+04   -7.30248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08317e+04   -5.85857e+06    1.18662e+06   -4.67195e+06   -4.49547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13994e+02   -2.11322e+02   -5.97679e+00    5.25328e-06

           Step           Time
        9910000    19820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13509e+04    6.01516e+04    4.06022e+04    3.65583e+03   -9.51939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81825e+04    3.78335e+05    9.46180e+05   -5.81687e+04   -7.30576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07169e+04   -5.86427e+06    1.18430e+06   -4.67997e+06   -4.49548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13381e+02   -2.11161e+02   -1.81127e+01    5.17917e-06

           Step           Time
        9915000    19830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14932e+04    6.03530e+04    4.12700e+04    3.63166e+03   -9.58315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83255e+04    3.78027e+05    9.53327e+05   -5.81658e+04   -7.31227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11097e+04   -5.86249e+06    1.18429e+06   -4.67820e+06   -4.49524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.11141e+02    5.69209e+01    5.30512e-06

           Step           Time
        9920000    19840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15559e+04    6.04999e+04    4.13688e+04    3.72252e+03   -9.59099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84320e+04    3.78355e+05    9.43185e+05   -5.81317e+04   -7.29869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12502e+04   -5.85804e+06    1.18649e+06   -4.67155e+06   -4.49525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13960e+02   -2.10893e+02   -2.32827e+01    5.21804e-06

           Step           Time
        9925000    19850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10918e+04    5.92708e+04    4.08610e+04    3.72499e+03   -9.51001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81014e+04    3.78581e+05    9.44283e+05   -5.81498e+04   -7.30342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08727e+04   -5.86429e+06    1.18011e+06   -4.68418e+06   -4.49520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12273e+02   -2.11024e+02   -5.02092e+01    5.23325e-06

           Step           Time
        9930000    19860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18309e+04    5.99993e+04    4.06503e+04    3.64230e+03   -9.36839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80639e+04    3.77926e+05    9.51838e+05   -5.81008e+04   -7.30943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12518e+04   -5.86170e+06    1.18219e+06   -4.67951e+06   -4.49504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.10669e+02    3.99957e+01    5.08569e-06

           Step           Time
        9935000    19870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22287e+04    6.01843e+04    4.12880e+04    3.60659e+03   -9.55770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81055e+04    3.77668e+05    9.48656e+05   -5.82147e+04   -7.30510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10240e+04   -5.86011e+06    1.18318e+06   -4.67693e+06   -4.49499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13085e+02   -2.11495e+02    6.60169e+00    5.17812e-06

           Step           Time
        9940000    19880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22130e+04    6.01508e+04    4.10511e+04    3.62196e+03   -9.52237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81930e+04    3.77676e+05    9.45055e+05   -5.81167e+04   -7.30253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08861e+04   -5.86133e+06    1.18078e+06   -4.68055e+06   -4.49500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12448e+02   -2.10785e+02   -5.07413e+00    5.17409e-06

           Step           Time
        9945000    19890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15460e+04    6.02975e+04    4.09805e+04    3.72709e+03   -9.66464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81428e+04    3.78178e+05    9.48689e+05   -5.81254e+04   -7.30702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14265e+04   -5.86182e+06    1.18301e+06   -4.67881e+06   -4.49484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13039e+02   -2.10847e+02   -1.67973e+01    5.21647e-06

           Step           Time
        9950000    19900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18383e+04    6.02924e+04    4.08418e+04    3.71879e+03   -9.56646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80650e+04    3.78298e+05    9.46733e+05   -5.81313e+04   -7.29896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10267e+04   -5.85584e+06    1.18405e+06   -4.67179e+06   -4.49484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.10890e+02   -1.54803e+01    5.29403e-06

           Step           Time
        9955000    19910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13994e+04    5.99500e+04    4.11401e+04    3.56341e+03   -9.68127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86426e+04    3.78394e+05    9.49572e+05   -5.81826e+04   -7.30861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12322e+04   -5.86258e+06    1.18312e+06   -4.67946e+06   -4.49473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.11262e+02    4.24088e+01    5.25060e-06

           Step           Time
        9960000    19920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11061e+04    5.98279e+04    4.08817e+04    3.52609e+03   -9.46757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86031e+04    3.78362e+05    9.47031e+05   -5.81820e+04   -7.30759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10112e+04   -5.86489e+06    1.18001e+06   -4.68488e+06   -4.49466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12246e+02   -2.11258e+02    7.07813e+00    5.28645e-06

           Step           Time
        9965000    19930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19574e+04    6.00166e+04    4.13297e+04    3.73239e+03   -9.64749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81405e+04    3.77934e+05    9.45799e+05   -5.81439e+04   -7.29973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13338e+04   -5.85728e+06    1.18353e+06   -4.67374e+06   -4.49453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.10981e+02   -1.08728e+01    5.30769e-06

           Step           Time
        9970000    19940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17809e+04    6.01914e+04    4.12818e+04    3.75020e+03   -9.43923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81254e+04    3.78354e+05    9.45034e+05   -5.81784e+04   -7.30397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09762e+04   -5.86210e+06    1.18454e+06   -4.67756e+06   -4.49443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13444e+02   -2.11231e+02   -3.73006e+01    5.30805e-06

           Step           Time
        9975000    19950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17792e+04    5.96070e+04    4.07656e+04    3.88146e+03   -9.51329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83931e+04    3.78409e+05    9.51726e+05   -5.81294e+04   -7.31100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12495e+04   -5.86283e+06    1.18366e+06   -4.67917e+06   -4.49437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13211e+02   -2.10876e+02    6.16989e+01    5.23563e-06

           Step           Time
        9980000    19960.00000

Writing checkpoint, step 9980000 at Tue Sep 10 12:50:34 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16912e+04    5.93650e+04    4.10220e+04    3.69180e+03   -9.63649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81748e+04    3.78491e+05    9.51262e+05   -5.82170e+04   -7.31379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10471e+04   -5.86690e+06    1.18121e+06   -4.68569e+06   -4.49428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12562e+02   -2.11512e+02    1.96695e+01    5.20119e-06

           Step           Time
        9985000    19970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19480e+04    6.00674e+04    4.11994e+04    3.64957e+03   -9.67829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82179e+04    3.77421e+05    9.40375e+05   -5.81583e+04   -7.29483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11601e+04   -5.85863e+06    1.18261e+06   -4.67602e+06   -4.49417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12934e+02   -2.11086e+02   -9.29775e+01    5.24706e-06

           Step           Time
        9990000    19980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18963e+04    6.03968e+04    4.13997e+04    3.58390e+03   -9.58050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81018e+04    3.77783e+05    9.50441e+05   -5.81434e+04   -7.30801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12488e+04   -5.86089e+06    1.18190e+06   -4.67899e+06   -4.49406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12746e+02   -2.10978e+02    7.17045e+00    5.21983e-06

           Step           Time
        9995000    19990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17173e+04    6.10954e+04    4.13995e+04    3.74607e+03   -9.56272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83100e+04    3.76962e+05    9.51931e+05   -5.81374e+04   -7.30678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10384e+04   -5.85828e+06    1.18401e+06   -4.67428e+06   -4.49390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13303e+02   -2.10934e+02    4.61234e+01    5.31762e-06

           Step           Time
       10000000    20000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17561e+04    6.04285e+04    4.08488e+04    3.71603e+03   -9.52335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83315e+04    3.78551e+05    9.47438e+05   -5.80784e+04   -7.30037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13687e+04   -5.85554e+06    1.18572e+06   -4.66982e+06   -4.49382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13756e+02   -2.10507e+02    4.98389e+00    5.11925e-06

           Step           Time
       10005000    20010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14715e+04    5.97592e+04    4.12645e+04    3.70595e+03   -9.60591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83224e+04    3.78624e+05    9.49599e+05   -5.81666e+04   -7.30932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08659e+04   -5.86348e+06    1.18060e+06   -4.68288e+06   -4.49377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12403e+02   -2.11146e+02    4.05059e+01    5.18951e-06

           Step           Time
       10010000    20020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17952e+04    6.07598e+04    4.09262e+04    3.69645e+03   -9.53008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81024e+04    3.77188e+05    9.41956e+05   -5.81573e+04   -7.29834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10040e+04   -5.86060e+06    1.18341e+06   -4.67719e+06   -4.49379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13146e+02   -2.11078e+02   -9.38819e+01    5.27247e-06

           Step           Time
       10015000    20030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20084e+04    6.00350e+04    4.13282e+04    3.82737e+03   -9.55951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83944e+04    3.78009e+05    9.46492e+05   -5.81358e+04   -7.30505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11574e+04   -5.86149e+06    1.18466e+06   -4.67683e+06   -4.49362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13475e+02   -2.10923e+02   -3.84865e+01    5.23344e-06

           Step           Time
       10020000    20040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16847e+04    5.99335e+04    4.12495e+04    3.67570e+03   -9.40592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81440e+04    3.78029e+05    9.46008e+05   -5.81276e+04   -7.30233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09805e+04   -5.86016e+06    1.17937e+06   -4.68078e+06   -4.49361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12076e+02   -2.10863e+02   -5.25970e+01    5.18066e-06

           Step           Time
       10025000    20050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17489e+04    5.95446e+04    4.15968e+04    3.58431e+03   -9.56937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81235e+04    3.78519e+05    9.49941e+05   -5.81182e+04   -7.30858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07693e+04   -5.86244e+06    1.18438e+06   -4.67806e+06   -4.49353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13402e+02   -2.10795e+02    1.48751e+01    5.30151e-06

           Step           Time
       10030000    20060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15082e+04    5.96219e+04    4.11420e+04    3.62039e+03   -9.42904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82541e+04    3.78395e+05    9.46846e+05   -5.81675e+04   -7.30362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12601e+04   -5.86057e+06    1.18437e+06   -4.67620e+06   -4.49344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13399e+02   -2.11153e+02    1.38352e+01    5.25357e-06

           Step           Time
       10035000    20070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19850e+04    6.02721e+04    4.11822e+04    3.72153e+03   -9.39103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81716e+04    3.78306e+05    9.47635e+05   -5.81311e+04   -7.30256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11662e+04   -5.85764e+06    1.18277e+06   -4.67488e+06   -4.49334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.10889e+02   -9.95291e+00    5.25482e-06

           Step           Time
       10040000    20080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12210e+04    6.05294e+04    4.15255e+04    3.62291e+03   -9.69831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83398e+04    3.78696e+05    9.45820e+05   -5.81817e+04   -7.30200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08807e+04   -5.85925e+06    1.18403e+06   -4.67522e+06   -4.49327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13308e+02   -2.11256e+02    3.67138e+01    5.28300e-06

           Step           Time
       10045000    20090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17765e+04    5.94428e+04    4.10048e+04    3.60700e+03   -9.62849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82896e+04    3.79014e+05    9.45717e+05   -5.81079e+04   -7.30164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11864e+04   -5.85933e+06    1.17942e+06   -4.67992e+06   -4.49320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12089e+02   -2.10721e+02   -2.08412e+00    5.21771e-06

           Step           Time
       10050000    20100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16592e+04    6.01824e+04    4.12294e+04    3.78789e+03   -9.50082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83131e+04    3.78936e+05    9.46812e+05   -5.81435e+04   -7.30171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13420e+04   -5.85709e+06    1.18433e+06   -4.67277e+06   -4.49315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.10979e+02    1.40487e+01    5.25550e-06

           Step           Time
       10055000    20110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18724e+04    5.97144e+04    4.12369e+04    3.81094e+03   -9.65138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82867e+04    3.77696e+05    9.47336e+05   -5.81502e+04   -7.30210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11816e+04   -5.85877e+06    1.18085e+06   -4.67792e+06   -4.49308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12469e+02   -2.11027e+02   -5.10725e+00    5.18248e-06

           Step           Time
       10060000    20120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17146e+04    6.01996e+04    4.09504e+04    3.77874e+03   -9.45425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80841e+04    3.77938e+05    9.47619e+05   -5.80808e+04   -7.30423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09923e+04   -5.86049e+06    1.18383e+06   -4.67666e+06   -4.49295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13255e+02   -2.10524e+02   -9.28662e+00    5.28649e-06

           Step           Time
       10065000    20130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18944e+04    5.96474e+04    4.09718e+04    3.80466e+03   -9.43333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80645e+04    3.78215e+05    9.49875e+05   -5.82211e+04   -7.30967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09676e+04   -5.86389e+06    1.18165e+06   -4.68224e+06   -4.49286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.11542e+02    4.14055e+01    5.19992e-06

           Step           Time
       10070000    20140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14271e+04    6.00632e+04    4.13822e+04    3.56922e+03   -9.50587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83236e+04    3.77878e+05    9.44950e+05   -5.81251e+04   -7.30009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09814e+04   -5.85914e+06    1.18423e+06   -4.67491e+06   -4.49278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13363e+02   -2.10846e+02   -1.17179e+01    5.24758e-06

           Step           Time
       10075000    20150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14283e+04    5.97324e+04    4.12508e+04    3.76481e+03   -9.32411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82349e+04    3.77904e+05    9.44824e+05   -5.81756e+04   -7.30510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07685e+04   -5.86469e+06    1.17944e+06   -4.68525e+06   -4.49267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12095e+02   -2.11212e+02   -6.50515e+01    5.21766e-06

           Step           Time
       10080000    20160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14112e+04    5.93417e+04    4.11842e+04    3.78570e+03   -9.45744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85335e+04    3.77690e+05    9.45887e+05   -5.81503e+04   -7.30594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07397e+04   -5.86498e+06    1.17941e+06   -4.68557e+06   -4.49267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12086e+02   -2.11028e+02   -2.65659e+01    5.14031e-06

           Step           Time
       10085000    20170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15251e+04    5.92801e+04    4.12209e+04    3.70626e+03   -9.58633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83489e+04    3.78312e+05    9.47638e+05   -5.81227e+04   -7.30738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09394e+04   -5.86412e+06    1.18255e+06   -4.68157e+06   -4.49258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12919e+02   -2.10828e+02   -1.82296e+01    5.25362e-06

           Step           Time
       10090000    20180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15017e+04    5.96872e+04    4.11570e+04    3.66513e+03   -9.48584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81388e+04    3.77671e+05    9.47978e+05   -5.81748e+04   -7.30491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09008e+04   -5.86187e+06    1.18272e+06   -4.67914e+06   -4.49242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.11206e+02   -5.05305e+00    5.28209e-06

           Step           Time
       10095000    20190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17937e+04    6.04850e+04    4.12378e+04    3.72837e+03   -9.60871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82236e+04    3.77293e+05    9.50887e+05   -5.82067e+04   -7.30783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12402e+04   -5.86075e+06    1.18569e+06   -4.67506e+06   -4.49234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13749e+02   -2.11437e+02    6.39235e+01    5.24346e-06

           Step           Time
       10100000    20200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19553e+04    6.00072e+04    4.12360e+04    3.74906e+03   -9.49780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82699e+04    3.78683e+05    9.48684e+05   -5.81739e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10382e+04   -5.85908e+06    1.18491e+06   -4.67417e+06   -4.49221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13542e+02   -2.11199e+02    1.15552e+01    5.28194e-06

           Step           Time
       10105000    20210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14824e+04    5.99270e+04    4.11384e+04    3.62945e+03   -9.39228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82216e+04    3.78504e+05    9.45609e+05   -5.81437e+04   -7.30510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09269e+04   -5.86320e+06    1.18127e+06   -4.68193e+06   -4.49212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12579e+02   -2.10980e+02   -2.40105e+01    5.19199e-06

           Step           Time
       10110000    20220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17596e+04    6.07282e+04    4.14516e+04    3.58738e+03   -9.63102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82524e+04    3.78080e+05    9.47485e+05   -5.80775e+04   -7.30285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12821e+04   -5.85793e+06    1.18499e+06   -4.67294e+06   -4.49206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13562e+02   -2.10501e+02    4.21758e+00    5.21885e-06

           Step           Time
       10115000    20230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14407e+04    6.03007e+04    4.11538e+04    3.74015e+03   -9.52250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84526e+04    3.77665e+05    9.53340e+05   -5.81403e+04   -7.30688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14842e+04   -5.85697e+06    1.18506e+06   -4.67190e+06   -4.49203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13582e+02   -2.10955e+02    1.10940e+02    5.17401e-06

           Step           Time
       10120000    20240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14996e+04    6.08280e+04    4.12432e+04    3.77549e+03   -9.63933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83596e+04    3.77857e+05    9.47177e+05   -5.81032e+04   -7.30287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08643e+04   -5.85900e+06    1.18358e+06   -4.67542e+06   -4.49194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.10686e+02    2.18868e+00    5.20229e-06

           Step           Time
       10125000    20250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17410e+04    6.09245e+04    4.10853e+04    3.61216e+03   -9.49806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83741e+04    3.77290e+05    9.50224e+05   -5.81291e+04   -7.30758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12059e+04   -5.86075e+06    1.18287e+06   -4.67788e+06   -4.49177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.10874e+02    2.19530e+01    5.23225e-06

           Step           Time
       10130000    20260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14915e+04    6.05461e+04    4.10410e+04    3.76758e+03   -9.54482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81284e+04    3.77544e+05    9.46804e+05   -5.81735e+04   -7.30214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07486e+04   -5.85979e+06    1.18391e+06   -4.67587e+06   -4.49176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13279e+02   -2.11196e+02    1.46724e+01    5.25169e-06

           Step           Time
       10135000    20270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21386e+04    6.03287e+04    4.12058e+04    3.64999e+03   -9.56972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84331e+04    3.78034e+05    9.51227e+05   -5.81565e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10297e+04   -5.85600e+06    1.18531e+06   -4.67069e+06   -4.49163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13647e+02   -2.11073e+02    7.46653e+01    5.23601e-06

           Step           Time
       10140000    20280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18507e+04    6.05003e+04    4.12278e+04    3.69054e+03   -9.65131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81473e+04    3.77589e+05    9.45819e+05   -5.81525e+04   -7.30152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14018e+04   -5.85910e+06    1.18499e+06   -4.67410e+06   -4.49158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13563e+02   -2.11044e+02   -3.19685e+00    5.13680e-06

           Step           Time
       10145000    20290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20498e+04    5.98445e+04    4.12296e+04    3.58645e+03   -9.55523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81037e+04    3.77921e+05    9.51041e+05   -5.81442e+04   -7.30617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08679e+04   -5.85923e+06    1.18561e+06   -4.67362e+06   -4.49153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13728e+02   -2.10984e+02    4.24649e+01    5.15867e-06

Writing checkpoint, step 10148600 at Tue Sep 10 13:05:33 2024


           Step           Time
       10150000    20300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16301e+04    5.94582e+04    4.10835e+04    3.75886e+03   -9.69391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81507e+04    3.78447e+05    9.45717e+05   -5.80950e+04   -7.30716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09253e+04   -5.86578e+06    1.18051e+06   -4.68527e+06   -4.49137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12378e+02   -2.10628e+02   -7.31915e+01    5.10257e-06

           Step           Time
       10155000    20310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19033e+04    6.06003e+04    4.12005e+04    3.67698e+03   -9.51923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82183e+04    3.77731e+05    9.46686e+05   -5.82485e+04   -7.30137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09884e+04   -5.85813e+06    1.18120e+06   -4.67693e+06   -4.49116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.11741e+02    4.11978e+01    5.28275e-06

           Step           Time
       10160000    20320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20201e+04    6.06778e+04    4.12876e+04    3.72386e+03   -9.50421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81124e+04    3.77009e+05    9.56290e+05   -5.82068e+04   -7.31102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10831e+04   -5.85853e+06    1.18309e+06   -4.67544e+06   -4.49110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.11438e+02    8.30707e+01    5.05507e-06

           Step           Time
       10165000    20330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23153e+04    6.00139e+04    4.13098e+04    3.67974e+03   -9.44117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81885e+04    3.76705e+05    9.46998e+05   -5.81466e+04   -7.29997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12889e+04   -5.85706e+06    1.18197e+06   -4.67509e+06   -4.49106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12764e+02   -2.11001e+02   -1.38287e+01    5.23912e-06

           Step           Time
       10170000    20340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17554e+04    6.00382e+04    4.15369e+04    3.68178e+03   -9.62788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79450e+04    3.77406e+05    9.51994e+05   -5.81960e+04   -7.31016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11668e+04   -5.86246e+06    1.18634e+06   -4.67612e+06   -4.49103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13920e+02   -2.11359e+02    3.77826e+01    5.10897e-06

           Step           Time
       10175000    20350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17616e+04    5.93626e+04    4.10921e+04    3.63434e+03   -9.62953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83578e+04    3.77320e+05    9.50129e+05   -5.81240e+04   -7.30826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10709e+04   -5.86329e+06    1.18310e+06   -4.68018e+06   -4.49096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13064e+02   -2.10838e+02    4.26186e+00    5.20659e-06

           Step           Time
       10180000    20360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14584e+04    5.99548e+04    4.11323e+04    3.61600e+03   -9.45974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81471e+04    3.77006e+05    9.41829e+05   -5.81134e+04   -7.29745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11436e+04   -5.86074e+06    1.18203e+06   -4.67870e+06   -4.49084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12781e+02   -2.10760e+02   -4.82112e+01    5.21929e-06

           Step           Time
       10185000    20370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19776e+04    6.05069e+04    4.12850e+04    3.64906e+03   -9.39440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80196e+04    3.77297e+05    9.49998e+05   -5.80761e+04   -7.30610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10999e+04   -5.85974e+06    1.18294e+06   -4.67680e+06   -4.49073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.10490e+02    1.11785e+01    5.18469e-06

           Step           Time
       10190000    20380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17701e+04    5.99595e+04    4.11607e+04    3.56291e+03   -9.68731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83057e+04    3.78322e+05    9.45264e+05   -5.81535e+04   -7.29972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.18168e+04   -5.85739e+06    1.18268e+06   -4.67471e+06   -4.49064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12953e+02   -2.11051e+02    2.35437e+00    5.14355e-06

           Step           Time
       10195000    20390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16440e+04    5.94844e+04    4.13958e+04    3.70947e+03   -9.53521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81932e+04    3.78244e+05    9.47026e+05   -5.82209e+04   -7.30639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10971e+04   -5.86335e+06    1.18127e+06   -4.68208e+06   -4.49055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12579e+02   -2.11540e+02   -8.23331e+00    5.20972e-06

           Step           Time
       10200000    20400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17599e+04    6.06003e+04    4.12423e+04    3.76940e+03   -9.61998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83215e+04    3.77948e+05    9.50621e+05   -5.82158e+04   -7.30793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12389e+04   -5.86026e+06    1.18312e+06   -4.67714e+06   -4.49049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.11503e+02    7.50260e+01    5.12709e-06

           Step           Time
       10205000    20410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18660e+04    6.02481e+04    4.13539e+04    3.58870e+03   -9.61523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79264e+04    3.77269e+05    9.48092e+05   -5.82287e+04   -7.30228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07822e+04   -5.85899e+06    1.18344e+06   -4.67555e+06   -4.49040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.11597e+02    7.01718e+00    5.27669e-06

           Step           Time
       10210000    20420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14796e+04    6.02453e+04    4.12361e+04    3.72502e+03   -9.63203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84816e+04    3.77435e+05    9.49955e+05   -5.81219e+04   -7.30316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11728e+04   -5.85719e+06    1.18091e+06   -4.67627e+06   -4.49027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12485e+02   -2.10822e+02    5.16146e+01    5.21164e-06

           Step           Time
       10215000    20430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16362e+04    5.98686e+04    4.14211e+04    3.57425e+03   -9.68998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82022e+04    3.77885e+05    9.49763e+05   -5.81408e+04   -7.30878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11883e+04   -5.86307e+06    1.18272e+06   -4.68035e+06   -4.49023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.10959e+02    1.66820e+01    5.27243e-06

           Step           Time
       10220000    20440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13852e+04    6.00984e+04    4.09802e+04    3.71024e+03   -9.57250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83665e+04    3.78194e+05    9.45412e+05   -5.81712e+04   -7.30351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12003e+04   -5.86190e+06    1.18184e+06   -4.68007e+06   -4.49011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12729e+02   -2.11180e+02    1.71812e+01    5.21925e-06

           Step           Time
       10225000    20450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16462e+04    5.98959e+04    4.12380e+04    3.62118e+03   -9.48161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83287e+04    3.77276e+05    9.50949e+05   -5.82198e+04   -7.30957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08343e+04   -5.86348e+06    1.18224e+06   -4.68124e+06   -4.49008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12835e+02   -2.11532e+02    4.21015e+01    5.20980e-06

           Step           Time
       10230000    20460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15058e+04    6.03546e+04    4.11587e+04    3.60926e+03   -9.34541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79187e+04    3.77948e+05    9.39992e+05   -5.80673e+04   -7.29619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10993e+04   -5.86002e+06    1.18619e+06   -4.67383e+06   -4.49004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13882e+02   -2.10427e+02   -1.06916e+02    5.27507e-06

           Step           Time
       10235000    20470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13523e+04    6.05149e+04    4.12134e+04    3.60880e+03   -9.65485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79728e+04    3.78793e+05    9.42098e+05   -5.80929e+04   -7.29776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07231e+04   -5.85923e+06    1.18358e+06   -4.67565e+06   -4.48993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13190e+02   -2.10612e+02   -9.28679e+01    5.30715e-06

           Step           Time
       10240000    20480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14926e+04    6.02959e+04    4.09601e+04    3.55054e+03   -9.38532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81771e+04    3.77187e+05    9.51084e+05   -5.81511e+04   -7.31026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13536e+04   -5.86370e+06    1.18236e+06   -4.68134e+06   -4.48977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.11034e+02    3.36365e+01    5.23945e-06

           Step           Time
       10245000    20490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12840e+04    6.05229e+04    4.11742e+04    3.57867e+03   -9.65659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82028e+04    3.77706e+05    9.47291e+05   -5.81505e+04   -7.30639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08571e+04   -5.86358e+06    1.18426e+06   -4.67932e+06   -4.48972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13371e+02   -2.11029e+02    1.11158e+01    5.20117e-06

           Step           Time
       10250000    20500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12935e+04    6.00782e+04    4.11545e+04    3.67020e+03   -9.58413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82518e+04    3.78192e+05    9.50010e+05   -5.81960e+04   -7.30704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10341e+04   -5.86114e+06    1.18418e+06   -4.67696e+06   -4.48965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13348e+02   -2.11360e+02    6.04032e+01    5.12567e-06

           Step           Time
       10255000    20510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15995e+04    5.99861e+04    4.15273e+04    3.68769e+03   -9.55070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82265e+04    3.77420e+05    9.42787e+05   -5.80950e+04   -7.29260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11586e+04   -5.85385e+06    1.18779e+06   -4.66607e+06   -4.48969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14303e+02   -2.10627e+02   -3.57094e+01    5.24742e-06

           Step           Time
       10260000    20520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22479e+04    6.00836e+04    4.11266e+04    3.69720e+03   -9.36915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81972e+04    3.77413e+05    9.47380e+05   -5.81620e+04   -7.29840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09825e+04   -5.85480e+06    1.18474e+06   -4.67006e+06   -4.48944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13498e+02   -2.11113e+02    3.37345e+01    5.08420e-06

           Step           Time
       10265000    20530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18986e+04    5.95553e+04    4.11151e+04    3.56984e+03   -9.59574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80700e+04    3.78776e+05    9.47198e+05   -5.81018e+04   -7.30442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08879e+04   -5.86105e+06    1.18255e+06   -4.67850e+06   -4.48937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12919e+02   -2.10677e+02   -1.70905e+01    5.12203e-06

           Step           Time
       10270000    20540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18334e+04    6.01337e+04    4.13287e+04    3.63999e+03   -9.62361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83356e+04    3.77279e+05    9.48227e+05   -5.81532e+04   -7.30765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09748e+04   -5.86368e+06    1.18194e+06   -4.68174e+06   -4.48927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12757e+02   -2.11049e+02    3.11122e+01    5.22491e-06

           Step           Time
       10275000    20550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16627e+04    6.01769e+04    4.11059e+04    3.74127e+03   -9.37172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82172e+04    3.78117e+05    9.46617e+05   -5.81365e+04   -7.30384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10852e+04   -5.86062e+06    1.18418e+06   -4.67644e+06   -4.48921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.10928e+02   -1.18363e+01    5.04667e-06

           Step           Time
       10280000    20560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13041e+04    5.98355e+04    4.11630e+04    3.53654e+03   -9.66112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81770e+04    3.79122e+05    9.48118e+05   -5.81797e+04   -7.30098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10454e+04   -5.85652e+06    1.18153e+06   -4.67500e+06   -4.48914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12647e+02   -2.11241e+02    2.12278e+01    5.23974e-06

           Step           Time
       10285000    20570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21471e+04    6.00937e+04    4.13233e+04    3.64547e+03   -9.49349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83339e+04    3.77403e+05    9.47852e+05   -5.81388e+04   -7.30428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10744e+04   -5.86004e+06    1.18476e+06   -4.67527e+06   -4.48907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13503e+02   -2.10944e+02    3.09428e+01    5.25757e-06

           Step           Time
       10290000    20580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18648e+04    5.96730e+04    4.12130e+04    3.75837e+03   -9.34539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81904e+04    3.77807e+05    9.44569e+05   -5.81780e+04   -7.30284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07373e+04   -5.86255e+06    1.18236e+06   -4.68019e+06   -4.48901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12867e+02   -2.11229e+02   -6.01746e+01    5.22904e-06

           Step           Time
       10295000    20590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16721e+04    6.03800e+04    4.08684e+04    3.79624e+03   -9.63254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82960e+04    3.78890e+05    9.47108e+05   -5.81338e+04   -7.30401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14277e+04   -5.85934e+06    1.18309e+06   -4.67625e+06   -4.48876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.10908e+02    1.95567e+01    5.20261e-06

           Step           Time
       10300000    20600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17334e+04    6.03051e+04    4.13056e+04    3.83294e+03   -9.63762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80899e+04    3.77467e+05    9.47144e+05   -5.81917e+04   -7.30517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11560e+04   -5.86196e+06    1.18432e+06   -4.67764e+06   -4.48878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13385e+02   -2.11328e+02    6.36316e+00    5.20862e-06

           Step           Time
       10305000    20610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18699e+04    6.02093e+04    4.09526e+04    3.58986e+03   -9.55582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80511e+04    3.77562e+05    9.45086e+05   -5.81563e+04   -7.30331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13083e+04   -5.86240e+06    1.18017e+06   -4.68222e+06   -4.48865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12288e+02   -2.11072e+02   -6.12380e+01    5.20453e-06

           Step           Time
       10310000    20620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17869e+04    6.01481e+04    4.09939e+04    3.63980e+03   -9.37040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79510e+04    3.77560e+05    9.48933e+05   -5.81904e+04   -7.30961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09383e+04   -5.86522e+06    1.18258e+06   -4.68264e+06   -4.48854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12925e+02   -2.11319e+02   -3.09533e+00    5.10120e-06

           Step           Time
       10315000    20630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14295e+04    6.02813e+04    4.11400e+04    3.75537e+03   -9.59547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84499e+04    3.77545e+05    9.50765e+05   -5.82021e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09328e+04   -5.85750e+06    1.18459e+06   -4.67291e+06   -4.48851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13456e+02   -2.11404e+02    9.57735e+01    5.17755e-06

Writing checkpoint, step 10317200 at Tue Sep 10 13:20:34 2024


           Step           Time
       10320000    20640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14989e+04    5.92875e+04    4.09911e+04    3.72302e+03   -9.49653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82614e+04    3.78024e+05    9.47367e+05   -5.81927e+04   -7.30667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12735e+04   -5.86394e+06    1.18555e+06   -4.67838e+06   -4.48846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13712e+02   -2.11335e+02   -8.49418e+00    5.06573e-06

           Step           Time
       10325000    20650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17771e+04    6.01048e+04    4.09674e+04    3.67381e+03   -9.43180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82396e+04    3.78327e+05    9.46833e+05   -5.81261e+04   -7.30438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08796e+04   -5.86114e+06    1.18344e+06   -4.67770e+06   -4.48842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.10852e+02   -1.00685e+01    5.23343e-06

           Step           Time
       10330000    20660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13616e+04    6.07044e+04    4.15066e+04    3.57320e+03   -9.64162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82882e+04    3.77641e+05    9.45800e+05   -5.82024e+04   -7.30602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10361e+04   -5.86395e+06    1.18444e+06   -4.67951e+06   -4.48823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13417e+02   -2.11406e+02   -2.87875e+00    5.18938e-06

           Step           Time
       10335000    20670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15638e+04    6.05163e+04    4.13385e+04    3.84287e+03   -9.57892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83719e+04    3.76978e+05    9.46816e+05   -5.81221e+04   -7.29768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11392e+04   -5.85481e+06    1.18359e+06   -4.67123e+06   -4.48807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.10823e+02    4.72496e+01    5.16596e-06

           Step           Time
       10340000    20680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13409e+04    6.03809e+04    4.10973e+04    3.70645e+03   -9.73839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82007e+04    3.77507e+05    9.43243e+05   -5.81379e+04   -7.29742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11060e+04   -5.85871e+06    1.18541e+06   -4.67330e+06   -4.48820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13674e+02   -2.10938e+02   -3.21295e+01    5.23715e-06

           Step           Time
       10345000    20690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16435e+04    6.03746e+04    4.16107e+04    3.67894e+03   -9.62057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82330e+04    3.76758e+05    9.45446e+05   -5.81312e+04   -7.30095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10729e+04   -5.85988e+06    1.18222e+06   -4.67767e+06   -4.48802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.10889e+02    5.12181e-01    5.20653e-06

           Step           Time
       10350000    20700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17262e+04    5.96603e+04    4.11158e+04    3.52709e+03   -9.31819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80507e+04    3.78076e+05    9.47306e+05   -5.81634e+04   -7.30350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11614e+04   -5.86036e+06    1.18465e+06   -4.67571e+06   -4.48793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.11123e+02   -9.57957e+00    5.17614e-06

           Step           Time
       10355000    20710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17813e+04    6.01699e+04    4.10920e+04    3.56683e+03   -9.21824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83608e+04    3.77643e+05    9.48773e+05   -5.81182e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08688e+04   -5.86087e+06    1.18206e+06   -4.67881e+06   -4.48787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.10795e+02   -1.66970e+01    5.18684e-06

           Step           Time
       10360000    20720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17453e+04    6.03875e+04    4.10763e+04    3.71256e+03   -9.53506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82265e+04    3.77844e+05    9.48192e+05   -5.81579e+04   -7.30993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10713e+04   -5.86537e+06    1.18286e+06   -4.68251e+06   -4.48770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12999e+02   -2.11083e+02   -1.28697e+01    5.21558e-06

           Step           Time
       10365000    20730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13636e+04    5.95746e+04    4.10844e+04    3.63582e+03   -9.37474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81073e+04    3.78104e+05    9.53372e+05   -5.81734e+04   -7.31305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11598e+04   -5.86420e+06    1.18261e+06   -4.68159e+06   -4.48764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12933e+02   -2.11195e+02    4.02087e+01    5.18886e-06

           Step           Time
       10370000    20740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13188e+04    6.09210e+04    4.11858e+04    3.58970e+03   -9.39660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82751e+04    3.77466e+05    9.46955e+05   -5.81234e+04   -7.30232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11562e+04   -5.85897e+06    1.18368e+06   -4.67530e+06   -4.48753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.10833e+02   -1.00428e+01    5.22069e-06

           Step           Time
       10375000    20750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13523e+04    6.04717e+04    4.09682e+04    3.59997e+03   -9.46210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82163e+04    3.78628e+05    9.46002e+05   -5.81619e+04   -7.30167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09564e+04   -5.85910e+06    1.18315e+06   -4.67595e+06   -4.48744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.11112e+02    2.00109e+00    5.21884e-06

           Step           Time
       10380000    20760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14209e+04    5.97334e+04    4.09390e+04    3.66985e+03   -9.41817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82308e+04    3.77953e+05    9.51197e+05   -5.82039e+04   -7.31172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12807e+04   -5.86492e+06    1.18371e+06   -4.68121e+06   -4.48738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13223e+02   -2.11416e+02    7.62352e+01    5.17677e-06

           Step           Time
       10385000    20770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14576e+04    6.00641e+04    4.08943e+04    3.83636e+03   -9.47098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83321e+04    3.77900e+05    9.50010e+05   -5.81726e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10516e+04   -5.85780e+06    1.18335e+06   -4.67445e+06   -4.48721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.11189e+02    7.22198e+01    5.26370e-06

           Step           Time
       10390000    20780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14400e+04    6.02072e+04    4.09718e+04    3.69220e+03   -9.51023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81421e+04    3.78411e+05    9.43300e+05   -5.81614e+04   -7.30451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09637e+04   -5.86506e+06    1.18520e+06   -4.67985e+06   -4.48718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13620e+02   -2.11109e+02   -6.81231e+01    5.21524e-06

           Step           Time
       10395000    20790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15073e+04    6.06447e+04    4.10079e+04    3.73499e+03   -9.51398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80856e+04    3.77789e+05    9.44943e+05   -5.81341e+04   -7.30251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09768e+04   -5.86146e+06    1.18037e+06   -4.68110e+06   -4.48703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12340e+02   -2.10910e+02   -4.75768e+01    5.25038e-06

           Step           Time
       10400000    20800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15878e+04    6.01869e+04    4.10716e+04    3.62817e+03   -9.51960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80944e+04    3.77966e+05    9.47216e+05   -5.81367e+04   -7.30412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14653e+04   -5.86056e+06    1.18279e+06   -4.67777e+06   -4.48693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.10929e+02   -1.94568e+01    5.24810e-06

           Step           Time
       10405000    20810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18003e+04    5.98098e+04    4.10884e+04    3.80271e+03   -9.34835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80589e+04    3.78243e+05    9.49645e+05   -5.82519e+04   -7.30879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10823e+04   -5.86286e+06    1.18057e+06   -4.68229e+06   -4.48674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12394e+02   -2.11765e+02    6.67784e-01    5.15467e-06

           Step           Time
       10410000    20820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15713e+04    5.97583e+04    4.11225e+04    3.66026e+03   -9.70066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82561e+04    3.78364e+05    9.49766e+05   -5.81451e+04   -7.31127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09975e+04   -5.86562e+06    1.18384e+06   -4.68178e+06   -4.48680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13259e+02   -2.10990e+02    2.67038e+01    5.19212e-06

           Step           Time
       10415000    20830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12442e+04    5.99548e+04    4.09727e+04    3.82833e+03   -9.51720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82779e+04    3.78795e+05    9.47757e+05   -5.81512e+04   -7.30853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12193e+04   -5.86415e+06    1.18135e+06   -4.68280e+06   -4.48670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.11034e+02    8.94023e+00    5.16251e-06

           Step           Time
       10420000    20840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18779e+04    6.04841e+04    4.10124e+04    3.58453e+03   -9.56745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81132e+04    3.77929e+05    9.50434e+05   -5.81225e+04   -7.30407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13069e+04   -5.85702e+06    1.18506e+06   -4.67197e+06   -4.48658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13581e+02   -2.10827e+02    4.22660e+01    5.19537e-06

           Step           Time
       10425000    20850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14377e+04    6.01112e+04    4.12046e+04    3.58638e+03   -9.62303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82183e+04    3.77793e+05    9.51693e+05   -5.81538e+04   -7.30943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12921e+04   -5.86188e+06    1.18435e+06   -4.67752e+06   -4.48654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13394e+02   -2.11054e+02    4.71624e+01    5.26110e-06

           Step           Time
       10430000    20860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19960e+04    6.08350e+04    4.09013e+04    3.65599e+03   -9.30026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81239e+04    3.77752e+05    9.44103e+05   -5.82250e+04   -7.30138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08930e+04   -5.86064e+06    1.18215e+06   -4.67850e+06   -4.48647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12811e+02   -2.11570e+02   -2.67435e+01    5.19492e-06

           Step           Time
       10435000    20870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12342e+04    5.99999e+04    4.09992e+04    3.75613e+03   -9.50614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80407e+04    3.78757e+05    9.50593e+05   -5.81633e+04   -7.30916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07174e+04   -5.86273e+06    1.18281e+06   -4.67992e+06   -4.48641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.11122e+02    2.84881e+01    5.21133e-06

           Step           Time
       10440000    20880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20388e+04    6.07468e+04    4.10472e+04    3.52867e+03   -9.39160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79701e+04    3.77888e+05    9.47837e+05   -5.81597e+04   -7.30388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10188e+04   -5.85936e+06    1.18493e+06   -4.67443e+06   -4.48629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13547e+02   -2.11096e+02   -1.77092e+01    5.16832e-06

           Step           Time
       10445000    20890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20677e+04    5.95744e+04    4.13389e+04    3.39709e+03   -9.49111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82760e+04    3.77723e+05    9.46870e+05   -5.81646e+04   -7.30335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11369e+04   -5.86062e+06    1.18241e+06   -4.67821e+06   -4.48618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12880e+02   -2.11132e+02   -2.60748e+01    5.18541e-06

           Step           Time
       10450000    20900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15546e+04    5.93648e+04    4.09695e+04    3.73779e+03   -9.38565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79759e+04    3.78185e+05    9.46239e+05   -5.81433e+04   -7.30663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07482e+04   -5.86539e+06    1.18353e+06   -4.68186e+06   -4.48619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.10977e+02   -5.17352e+01    5.27769e-06

           Step           Time
       10455000    20910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16719e+04    6.04051e+04    4.12514e+04    3.63894e+03   -9.51787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82563e+04    3.77130e+05    9.46644e+05   -5.81162e+04   -7.30268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12896e+04   -5.86002e+06    1.18248e+06   -4.67754e+06   -4.48604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.10781e+02   -5.57940e+01    5.23033e-06

           Step           Time
       10460000    20920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17774e+04    6.03251e+04    4.12442e+04    3.63739e+03   -9.50292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80976e+04    3.77684e+05    9.42241e+05   -5.81381e+04   -7.29829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10052e+04   -5.85992e+06    1.18169e+06   -4.67823e+06   -4.48603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12691e+02   -2.10939e+02   -6.36279e+01    5.23108e-06

           Step           Time
       10465000    20930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16212e+04    5.99710e+04    4.12619e+04    3.92474e+03   -9.67932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82314e+04    3.76942e+05    9.44588e+05   -5.82016e+04   -7.29892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11855e+04   -5.85908e+06    1.17993e+06   -4.67915e+06   -4.48599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12225e+02   -2.11400e+02   -1.33836e+01    5.23406e-06

           Step           Time
       10470000    20940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17786e+04    6.01700e+04    4.10403e+04    3.72669e+03   -9.44656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80536e+04    3.77063e+05    9.50565e+05   -5.81972e+04   -7.30498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08446e+04   -5.85938e+06    1.17978e+06   -4.67960e+06   -4.48575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12185e+02   -2.11368e+02    2.92209e+01    5.22944e-06

           Step           Time
       10475000    20950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19449e+04    5.98766e+04    4.13001e+04    3.49099e+03   -9.28091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83795e+04    3.77149e+05    9.47532e+05   -5.80846e+04   -7.30514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12253e+04   -5.86161e+06    1.18464e+06   -4.67697e+06   -4.48576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13471e+02   -2.10552e+02    2.58970e+00    5.28281e-06

           Step           Time
       10480000    20960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16609e+04    5.99415e+04    4.09560e+04    3.63093e+03   -9.49509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81696e+04    3.76869e+05    9.51869e+05   -5.81071e+04   -7.30563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09165e+04   -5.85922e+06    1.18006e+06   -4.67916e+06   -4.48568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12259e+02   -2.10715e+02    1.23334e+01    5.23482e-06

           Step           Time
       10485000    20970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17927e+04    6.03707e+04    4.13005e+04    3.70558e+03   -9.59950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82782e+04    3.76639e+05    9.45631e+05   -5.81429e+04   -7.30439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09080e+04   -5.86351e+06    1.18364e+06   -4.67987e+06   -4.48561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.10974e+02   -3.25014e+01    5.22367e-06

Writing checkpoint, step 10485700 at Tue Sep 10 13:35:33 2024


           Step           Time
       10490000    20980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12398e+04    5.98882e+04    4.11116e+04    3.98261e+03   -9.51215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84992e+04    3.77599e+05    9.44632e+05   -5.81219e+04   -7.30233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09377e+04   -5.86207e+06    1.18289e+06   -4.67919e+06   -4.48547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13006e+02   -2.10822e+02   -3.63695e+01    5.22658e-06

           Step           Time
       10495000    20990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18521e+04    6.01881e+04    4.13582e+04    3.75203e+03   -9.43563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81568e+04    3.77843e+05    9.47745e+05   -5.81275e+04   -7.30131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09252e+04   -5.85706e+06    1.17859e+06   -4.67847e+06   -4.48538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11870e+02   -2.10863e+02    2.21006e+01    5.27332e-06

           Step           Time
       10500000    21000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14987e+04    6.01120e+04    4.10698e+04    3.54900e+03   -9.65862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81868e+04    3.77896e+05    9.47837e+05   -5.81743e+04   -7.30287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09469e+04   -5.85961e+06    1.18030e+06   -4.67931e+06   -4.48531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12322e+02   -2.11202e+02    3.95157e+01    5.26797e-06

           Step           Time
       10505000    21010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16492e+04    6.01766e+04    4.11003e+04    3.63870e+03   -9.75927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79586e+04    3.78522e+05    9.39688e+05   -5.81439e+04   -7.29346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09362e+04   -5.85769e+06    1.18238e+06   -4.67531e+06   -4.48524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12873e+02   -2.10981e+02   -9.01646e+01    5.12214e-06

           Step           Time
       10510000    21020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18855e+04    6.00354e+04    4.13723e+04    3.72570e+03   -9.74946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83537e+04    3.76767e+05    9.43145e+05   -5.81439e+04   -7.30114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07488e+04   -5.86300e+06    1.18225e+06   -4.68075e+06   -4.48519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.10981e+02   -6.45527e+01    5.23558e-06

           Step           Time
       10515000    21030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16485e+04    6.01310e+04    4.11884e+04    3.66508e+03   -9.61667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83619e+04    3.77555e+05    9.43832e+05   -5.81236e+04   -7.30116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07804e+04   -5.86174e+06    1.18501e+06   -4.67672e+06   -4.48511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13569e+02   -2.10835e+02   -4.43445e+01    5.23881e-06

           Step           Time
       10520000    21040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15304e+04    6.00861e+04    4.11685e+04    3.72700e+03   -9.53482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81109e+04    3.77302e+05    9.47120e+05   -5.81253e+04   -7.30257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09944e+04   -5.86019e+06    1.18025e+06   -4.67994e+06   -4.48493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12310e+02   -2.10847e+02   -1.99433e+01    5.18652e-06

           Step           Time
       10525000    21050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19725e+04    5.93338e+04    4.09314e+04    3.73654e+03   -9.48508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82023e+04    3.77292e+05    9.48279e+05   -5.80773e+04   -7.30512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05315e+04   -5.86241e+06    1.17888e+06   -4.68353e+06   -4.48489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11947e+02   -2.10499e+02   -3.16558e+01    5.26903e-06

           Step           Time
       10530000    21060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16210e+04    5.96343e+04    4.12615e+04    3.67341e+03   -9.42682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81790e+04    3.78607e+05    9.42557e+05   -5.80613e+04   -7.29848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11333e+04   -5.85930e+06    1.18274e+06   -4.67655e+06   -4.48484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.10383e+02   -7.02647e+01    5.31582e-06

           Step           Time
       10535000    21070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16061e+04    6.02954e+04    4.09638e+04    3.55507e+03   -9.33326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80056e+04    3.78477e+05    9.44805e+05   -5.81248e+04   -7.30176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08982e+04   -5.86062e+06    1.18351e+06   -4.67711e+06   -4.48469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13171e+02   -2.10843e+02   -4.92904e+01    5.34109e-06

           Step           Time
       10540000    21080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17766e+04    6.07449e+04    4.11151e+04    3.61711e+03   -9.50297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80147e+04    3.77262e+05    9.45290e+05   -5.81679e+04   -7.29852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08690e+04   -5.85750e+06    1.18139e+06   -4.67611e+06   -4.48458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12610e+02   -2.11155e+02   -4.03843e+01    5.24398e-06

           Step           Time
       10545000    21090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17152e+04    5.96989e+04    4.11772e+04    3.71164e+03   -9.50800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82888e+04    3.77445e+05    9.48036e+05   -5.81450e+04   -7.30662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08442e+04   -5.86335e+06    1.18237e+06   -4.68098e+06   -4.48452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.10989e+02    8.26555e+00    5.23975e-06

           Step           Time
       10550000    21100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16727e+04    6.00684e+04    4.10061e+04    3.49685e+03   -9.54485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83452e+04    3.77418e+05    9.46725e+05   -5.81064e+04   -7.30607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08857e+04   -5.86410e+06    1.18285e+06   -4.68125e+06   -4.48446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12997e+02   -2.10710e+02   -4.95786e+01    5.14416e-06

           Step           Time
       10555000    21110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12979e+04    6.02318e+04    4.12131e+04    3.70060e+03   -9.43096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82775e+04    3.77938e+05    9.44276e+05   -5.80517e+04   -7.30009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12243e+04   -5.85942e+06    1.18222e+06   -4.67720e+06   -4.48437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.10314e+02   -5.89773e+01    5.20474e-06

           Step           Time
       10560000    21120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17524e+04    5.95020e+04    4.13974e+04    3.78314e+03   -9.76258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82866e+04    3.77921e+05    9.46398e+05   -5.81510e+04   -7.30227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05549e+04   -5.86058e+06    1.18135e+06   -4.67924e+06   -4.48422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12599e+02   -2.11033e+02   -4.51775e+01    5.10076e-06

           Step           Time
       10565000    21130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17890e+04    6.02472e+04    4.09761e+04    3.57680e+03   -9.54971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80000e+04    3.77650e+05    9.45721e+05   -5.81851e+04   -7.30486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10953e+04   -5.86354e+06    1.18385e+06   -4.67969e+06   -4.48418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.11280e+02   -5.56328e-01    5.22549e-06

           Step           Time
       10570000    21140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20414e+04    6.06895e+04    4.15059e+04    3.76891e+03   -9.66159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81810e+04    3.77186e+05    9.49571e+05   -5.81499e+04   -7.30905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11894e+04   -5.86273e+06    1.18762e+06   -4.67511e+06   -4.48406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14259e+02   -2.11025e+02    4.65552e+01    5.34004e-06

           Step           Time
       10575000    21150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18149e+04    6.02639e+04    4.10766e+04    3.80951e+03   -9.67822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83050e+04    3.78016e+05    9.44431e+05   -5.80338e+04   -7.29544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11347e+04   -5.85430e+06    1.18129e+06   -4.67300e+06   -4.48394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12585e+02   -2.10184e+02   -2.76569e+01    5.26354e-06

           Step           Time
       10580000    21160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17808e+04    6.05410e+04    4.11583e+04    3.72037e+03   -9.63076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80522e+04    3.77730e+05    9.47022e+05   -5.81824e+04   -7.30589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08666e+04   -5.86284e+06    1.18230e+06   -4.68053e+06   -4.48384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.11261e+02   -7.71841e+00    5.23227e-06

           Step           Time
       10585000    21170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13858e+04    6.01161e+04    4.13522e+04    3.77685e+03   -9.80852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83285e+04    3.77781e+05    9.44324e+05   -5.81644e+04   -7.29875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08907e+04   -5.85877e+06    1.18465e+06   -4.67412e+06   -4.48380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13474e+02   -2.11130e+02   -1.72846e+01    5.16431e-06

           Step           Time
       10590000    21180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15869e+04    6.05154e+04    4.15051e+04    3.86805e+03   -9.64238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80955e+04    3.76494e+05    9.43480e+05   -5.81016e+04   -7.30000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13676e+04   -5.86083e+06    1.18170e+06   -4.67914e+06   -4.48367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.10675e+02   -4.46504e+01    5.19575e-06

           Step           Time
       10595000    21190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14077e+04    5.99483e+04    4.12678e+04    3.61261e+03   -9.54427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82258e+04    3.76910e+05    9.46815e+05   -5.81582e+04   -7.30697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14187e+04   -5.86507e+06    1.18180e+06   -4.68327e+06   -4.48357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.11085e+02   -2.39293e+01    5.17682e-06

           Step           Time
       10600000    21200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19902e+04    6.00509e+04    4.10313e+04    3.68224e+03   -9.55232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81640e+04    3.77220e+05    9.42202e+05   -5.80901e+04   -7.29902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08233e+04   -5.86150e+06    1.18425e+06   -4.67725e+06   -4.48348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13367e+02   -2.10592e+02   -9.61057e+01    5.21849e-06

           Step           Time
       10605000    21210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15406e+04    6.03901e+04    4.11047e+04    3.58223e+03   -9.48644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82309e+04    3.77199e+05    9.47295e+05   -5.81774e+04   -7.30478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07435e+04   -5.86235e+06    1.18824e+06   -4.67411e+06   -4.48344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14424e+02   -2.11225e+02   -2.04733e+00    5.25960e-06

           Step           Time
       10610000    21220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18265e+04    6.00135e+04    4.14024e+04    3.70936e+03   -9.57276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81853e+04    3.76703e+05    9.47291e+05   -5.81621e+04   -7.30493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09712e+04   -5.86257e+06    1.18147e+06   -4.68110e+06   -4.48329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12632e+02   -2.11114e+02   -4.85806e+01    5.25144e-06

           Step           Time
       10615000    21230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19288e+04    5.96428e+04    4.14824e+04    3.65725e+03   -9.43005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79394e+04    3.77713e+05    9.49777e+05   -5.81055e+04   -7.30779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10536e+04   -5.86213e+06    1.18206e+06   -4.68007e+06   -4.48318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.10703e+02   -4.14931e+01    5.28247e-06

           Step           Time
       10620000    21240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17495e+04    6.01911e+04    4.13378e+04    3.67088e+03   -9.71752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81646e+04    3.77468e+05    9.48645e+05   -5.81750e+04   -7.30345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11514e+04   -5.85896e+06    1.18686e+06   -4.67211e+06   -4.48311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14057e+02   -2.11207e+02    2.89213e+00    5.28205e-06

           Step           Time
       10625000    21250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19127e+04    6.00727e+04    4.12410e+04    3.70969e+03   -9.72361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82974e+04    3.77574e+05    9.48097e+05   -5.81863e+04   -7.30781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11405e+04   -5.86368e+06    1.18364e+06   -4.68004e+06   -4.48300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13205e+02   -2.11289e+02    3.04687e+01    5.20852e-06

           Step           Time
       10630000    21260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16147e+04    6.00890e+04    4.10931e+04    3.75142e+03   -9.60984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83649e+04    3.76834e+05    9.50512e+05   -5.81985e+04   -7.30881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12273e+04   -5.86313e+06    1.18096e+06   -4.68217e+06   -4.48285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.11377e+02    5.92482e+01    5.23212e-06

           Step           Time
       10635000    21270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14980e+04    5.95800e+04    4.16339e+04    3.75336e+03   -9.49485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81815e+04    3.78097e+05    9.47612e+05   -5.82193e+04   -7.30820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11614e+04   -5.86439e+06    1.17976e+06   -4.68463e+06   -4.48284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12180e+02   -2.11528e+02   -3.09266e+01    5.23008e-06

           Step           Time
       10640000    21280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19489e+04    6.01815e+04    4.12418e+04    3.64171e+03   -9.64784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83642e+04    3.77486e+05    9.47011e+05   -5.81016e+04   -7.30459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10878e+04   -5.86138e+06    1.18311e+06   -4.67827e+06   -4.48277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.10675e+02   -1.29194e+01    5.22572e-06

           Step           Time
       10645000    21290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20102e+04    5.95349e+04    4.13599e+04    3.66074e+03   -9.61812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82829e+04    3.77515e+05    9.49358e+05   -5.81797e+04   -7.30887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09513e+04   -5.86399e+06    1.18347e+06   -4.68053e+06   -4.48264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13160e+02   -2.11241e+02   -9.26653e+00    5.17805e-06

           Step           Time
       10650000    21300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15177e+04    6.04308e+04    4.11938e+04    3.71556e+03   -9.64588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82045e+04    3.77838e+05    9.42510e+05   -5.80921e+04   -7.29698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06192e+04   -5.85869e+06    1.18368e+06   -4.67501e+06   -4.48260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.10607e+02   -5.65633e+01    5.20311e-06

Writing checkpoint, step 10653400 at Tue Sep 10 13:50:34 2024


           Step           Time
       10655000    21310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16968e+04    6.05336e+04    4.15121e+04    3.68547e+03   -9.66345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81355e+04    3.78079e+05    9.48456e+05   -5.81073e+04   -7.30305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10251e+04   -5.85770e+06    1.18456e+06   -4.67314e+06   -4.48247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13449e+02   -2.10717e+02   -5.14786e+00    5.30049e-06

           Step           Time
       10660000    21320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15697e+04    6.01956e+04    4.12003e+04    3.63277e+03   -9.53522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84575e+04    3.77824e+05    9.46818e+05   -5.80866e+04   -7.30394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10132e+04   -5.86085e+06    1.18376e+06   -4.67709e+06   -4.48238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13237e+02   -2.10566e+02   -9.62864e+00    5.24148e-06

           Step           Time
       10665000    21330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11150e+04    6.01850e+04    4.12727e+04    3.55901e+03   -9.51237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83382e+04    3.77639e+05    9.50138e+05   -5.81430e+04   -7.31029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10179e+04   -5.86468e+06    1.18260e+06   -4.68208e+06   -4.48229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.10975e+02    1.49962e+01    5.27241e-06

           Step           Time
       10670000    21340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16875e+04    6.07062e+04    4.11791e+04    3.79408e+03   -9.44497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81446e+04    3.77370e+05    9.45897e+05   -5.81166e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09918e+04   -5.86282e+06    1.18480e+06   -4.67802e+06   -4.48218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13513e+02   -2.10784e+02   -4.14938e+01    5.23164e-06

           Step           Time
       10675000    21350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15154e+04    6.03511e+04    4.11591e+04    3.55261e+03   -9.64506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81580e+04    3.77829e+05    9.43168e+05   -5.81436e+04   -7.30279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11635e+04   -5.86368e+06    1.18358e+06   -4.68010e+06   -4.48212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.10979e+02   -4.95157e+01    5.23860e-06

           Step           Time
       10680000    21360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13100e+04    5.97231e+04    4.12478e+04    3.50818e+03   -9.67810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83337e+04    3.78854e+05    9.50044e+05   -5.82180e+04   -7.31016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12959e+04   -5.86374e+06    1.18445e+06   -4.67929e+06   -4.48202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13420e+02   -2.11519e+02    6.41330e+01    5.24319e-06

           Step           Time
       10685000    21370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14283e+04    6.05020e+04    4.11721e+04    3.59128e+03   -9.52209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84190e+04    3.77628e+05    9.47897e+05   -5.80523e+04   -7.30076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11301e+04   -5.85657e+06    1.18309e+06   -4.67348e+06   -4.48190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.10318e+02    3.05727e+01    5.21815e-06

           Step           Time
       10690000    21380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12141e+04    6.06281e+04    4.09544e+04    3.52663e+03   -9.43409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80032e+04    3.77473e+05    9.44738e+05   -5.81856e+04   -7.30505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07672e+04   -5.86536e+06    1.18150e+06   -4.68387e+06   -4.48178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.11284e+02   -5.38493e+01    5.14756e-06

           Step           Time
       10695000    21390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19002e+04    5.96844e+04    4.12969e+04    3.70794e+03   -9.64352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81548e+04    3.78330e+05    9.46305e+05   -5.81771e+04   -7.30413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13737e+04   -5.86120e+06    1.18311e+06   -4.67809e+06   -4.48171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.11222e+02   -2.27458e+01    5.19400e-06

           Step           Time
       10700000    21400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.26827e+04    6.02975e+04    4.11475e+04    3.75452e+03   -9.48712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81235e+04    3.77321e+05    9.47614e+05   -5.81345e+04   -7.29761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10828e+04   -5.85321e+06    1.18729e+06   -4.66592e+06   -4.48167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14171e+02   -2.10913e+02    7.31747e+00    5.25372e-06

           Step           Time
       10705000    21410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16807e+04    5.97519e+04    4.12442e+04    3.63485e+03   -9.68580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80346e+04    3.79005e+05    9.49165e+05   -5.80674e+04   -7.30949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08963e+04   -5.86383e+06    1.18121e+06   -4.68262e+06   -4.48160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12563e+02   -2.10427e+02   -6.63927e+01    5.19148e-06

           Step           Time
       10710000    21420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15004e+04    6.01438e+04    4.10112e+04    3.73367e+03   -9.60881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83757e+04    3.78800e+05    9.47312e+05   -5.82277e+04   -7.30852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13194e+04   -5.86416e+06    1.18164e+06   -4.68252e+06   -4.48148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.11589e+02    1.47165e+01    5.24018e-06

           Step           Time
       10715000    21430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13983e+04    6.02697e+04    4.08984e+04    3.85647e+03   -9.42892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84736e+04    3.78677e+05    9.47631e+05   -5.81545e+04   -7.30493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11147e+04   -5.86019e+06    1.18576e+06   -4.67443e+06   -4.48143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13768e+02   -2.11058e+02    1.94600e+01    5.23306e-06

           Step           Time
       10720000    21440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13005e+04    6.00780e+04    4.11470e+04    3.78954e+03   -9.61986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81683e+04    3.78401e+05    9.45085e+05   -5.81334e+04   -7.30019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09300e+04   -5.85905e+06    1.18130e+06   -4.67775e+06   -4.48134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12587e+02   -2.10905e+02   -1.04715e+01    5.25581e-06

           Step           Time
       10725000    21450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19801e+04    5.94586e+04    4.09036e+04    3.69005e+03   -9.58136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80920e+04    3.78779e+05    9.50259e+05   -5.82684e+04   -7.30944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08564e+04   -5.86327e+06    1.18198e+06   -4.68129e+06   -4.48122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.11885e+02    1.72528e+01    5.24376e-06

           Step           Time
       10730000    21460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15215e+04    5.99143e+04    4.09854e+04    3.72883e+03   -9.45825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81874e+04    3.77612e+05    9.49669e+05   -5.81604e+04   -7.30874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11006e+04   -5.86364e+06    1.17922e+06   -4.68441e+06   -4.48110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12037e+02   -2.11101e+02   -2.45026e+00    5.09187e-06

           Step           Time
       10735000    21470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16265e+04    5.94442e+04    4.09501e+04    3.56046e+03   -9.62018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83167e+04    3.78612e+05    9.48913e+05   -5.80773e+04   -7.30771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09066e+04   -5.86308e+06    1.18306e+06   -4.68002e+06   -4.48104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13052e+02   -2.10499e+02   -1.45820e+00    5.30308e-06

           Step           Time
       10740000    21480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13188e+04    5.97049e+04    4.15769e+04    3.75894e+03   -9.60521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84821e+04    3.78471e+05    9.43775e+05   -5.81106e+04   -7.30138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11767e+04   -5.86084e+06    1.18361e+06   -4.67723e+06   -4.48094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13198e+02   -2.10740e+02   -2.06588e+01    5.27567e-06

           Step           Time
       10745000    21490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17011e+04    5.99659e+04    4.10461e+04    3.67300e+03   -9.54012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81192e+04    3.78729e+05    9.48553e+05   -5.81313e+04   -7.30613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11843e+04   -5.86083e+06    1.18375e+06   -4.67708e+06   -4.48085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13234e+02   -2.10890e+02   -2.07542e+01    5.33990e-06

           Step           Time
       10750000    21500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16875e+04    6.03282e+04    4.10993e+04    3.68612e+03   -9.64808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82425e+04    3.78288e+05    9.42497e+05   -5.82257e+04   -7.30032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06551e+04   -5.86170e+06    1.18449e+06   -4.67722e+06   -4.48076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.11575e+02   -3.13275e+01    5.35623e-06

           Step           Time
       10755000    21510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17011e+04    5.98728e+04    4.12561e+04    3.80443e+03   -9.71243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82057e+04    3.78470e+05    9.49665e+05   -5.81947e+04   -7.30715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11526e+04   -5.86093e+06    1.18002e+06   -4.68092e+06   -4.48062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12247e+02   -2.11350e+02    3.90925e+01    5.27079e-06

           Step           Time
       10760000    21520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16469e+04    6.04282e+04    4.13143e+04    3.76278e+03   -9.51149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81391e+04    3.77649e+05    9.44283e+05   -5.80434e+04   -7.29958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14208e+04   -5.85850e+06    1.18117e+06   -4.67733e+06   -4.48048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12552e+02   -2.10254e+02   -5.08804e+01    5.25792e-06

           Step           Time
       10765000    21530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16511e+04    5.95223e+04    4.13235e+04    3.51495e+03   -9.66255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83729e+04    3.78431e+05    9.49052e+05   -5.81152e+04   -7.30275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11287e+04   -5.85753e+06    1.18340e+06   -4.67413e+06   -4.48052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.10774e+02    2.23835e+01    5.27195e-06

           Step           Time
       10770000    21540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13887e+04    6.02571e+04    4.12313e+04    3.54479e+03   -9.77868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81701e+04    3.77817e+05    9.47836e+05   -5.81257e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10852e+04   -5.86175e+06    1.18277e+06   -4.67898e+06   -4.48045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.10850e+02   -2.07306e+00    5.33605e-06

           Step           Time
       10775000    21550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12918e+04    5.97186e+04    4.10454e+04    3.58185e+03   -9.68373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80565e+04    3.77696e+05    9.51111e+05   -5.82151e+04   -7.31343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08286e+04   -5.86800e+06    1.18116e+06   -4.68684e+06   -4.48032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12550e+02   -2.11498e+02    1.42926e+01    5.15163e-06

           Step           Time
       10780000    21560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17280e+04    5.98560e+04    4.18279e+04    3.66019e+03   -9.46708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83083e+04    3.78411e+05    9.47130e+05   -5.80695e+04   -7.30221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15404e+04   -5.85728e+06    1.18209e+06   -4.67520e+06   -4.48017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.10442e+02    3.70619e+00    5.33877e-06

           Step           Time
       10785000    21570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12994e+04    5.93420e+04    4.12825e+04    3.81860e+03   -9.61146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83513e+04    3.78901e+05    9.48100e+05   -5.81867e+04   -7.30477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13192e+04   -5.86016e+06    1.18318e+06   -4.67698e+06   -4.48022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.11292e+02    1.89080e+01    5.23826e-06

           Step           Time
       10790000    21580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17773e+04    5.98981e+04    4.13826e+04    3.72583e+03   -9.74791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78662e+04    3.78040e+05    9.46501e+05   -5.82257e+04   -7.30318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10194e+04   -5.86094e+06    1.18496e+06   -4.67597e+06   -4.48008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13556e+02   -2.11575e+02   -3.15787e+01    5.27398e-06

           Step           Time
       10795000    21590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18878e+04    6.01190e+04    4.16614e+04    3.60789e+03   -9.66501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81189e+04    3.77612e+05    9.45800e+05   -5.80731e+04   -7.30222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11503e+04   -5.86000e+06    1.18308e+06   -4.67692e+06   -4.47997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.10468e+02   -7.72480e+01    5.34069e-06

           Step           Time
       10800000    21600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15861e+04    6.01948e+04    4.10663e+04    3.77823e+03   -9.47514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83546e+04    3.78651e+05    9.50538e+05   -5.81348e+04   -7.30684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09265e+04   -5.85935e+06    1.18474e+06   -4.67461e+06   -4.47982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13498e+02   -2.10916e+02    6.86368e+01    5.29326e-06

           Step           Time
       10805000    21610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14748e+04    6.02453e+04    4.10915e+04    3.75349e+03   -9.60159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82592e+04    3.77948e+05    9.46611e+05   -5.80915e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09634e+04   -5.86089e+06    1.18277e+06   -4.67812e+06   -4.47978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.10602e+02   -3.01594e+01    5.25452e-06

           Step           Time
       10810000    21620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18279e+04    5.96420e+04    4.13524e+04    3.66525e+03   -9.38437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84011e+04    3.79796e+05    9.46135e+05   -5.81746e+04   -7.30527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10033e+04   -5.86100e+06    1.18547e+06   -4.67553e+06   -4.47966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13690e+02   -2.11204e+02   -4.85299e+00    5.36601e-06

           Step           Time
       10815000    21630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19319e+04    5.99141e+04    4.11194e+04    3.60003e+03   -9.38607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84129e+04    3.78074e+05    9.48273e+05   -5.81288e+04   -7.30062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08840e+04   -5.85592e+06    1.18235e+06   -4.67357e+06   -4.47960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.10872e+02    3.74607e+01    5.20930e-06

           Step           Time
       10820000    21640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16448e+04    6.04247e+04    4.11774e+04    3.58178e+03   -9.69313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80116e+04    3.78256e+05    9.48621e+05   -5.81519e+04   -7.30848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09611e+04   -5.86364e+06    1.18254e+06   -4.68110e+06   -4.47950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.11040e+02   -9.14438e+00    5.18689e-06

Writing checkpoint, step 10821800 at Tue Sep 10 14:05:33 2024


           Step           Time
       10825000    21650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14389e+04    5.98921e+04    4.07866e+04    3.61654e+03   -9.56952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82476e+04    3.79292e+05    9.44494e+05   -5.81438e+04   -7.30156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09330e+04   -5.86057e+06    1.18005e+06   -4.68052e+06   -4.47947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12257e+02   -2.10980e+02   -2.35807e+01    5.37506e-06

           Step           Time
       10830000    21660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15012e+04    5.98934e+04    4.11678e+04    3.64317e+03   -9.61563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81411e+04    3.79121e+05    9.54039e+05   -5.81498e+04   -7.31171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11857e+04   -5.86079e+06    1.18161e+06   -4.67917e+06   -4.47942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.11024e+02    6.70839e+01    5.27916e-06

           Step           Time
       10835000    21670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15702e+04    5.96782e+04    4.11985e+04    3.66483e+03   -9.53620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82511e+04    3.78537e+05    9.47336e+05   -5.80787e+04   -7.30276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12228e+04   -5.85892e+06    1.18088e+06   -4.67804e+06   -4.47930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12476e+02   -2.10509e+02   -2.83473e+01    5.31701e-06

           Step           Time
       10840000    21680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18315e+04    5.99972e+04    4.13575e+04    3.77549e+03   -9.48501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85552e+04    3.78821e+05    9.54369e+05   -5.82062e+04   -7.31708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08264e+04   -5.86524e+06    1.18624e+06   -4.67900e+06   -4.47907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13893e+02   -2.11433e+02    9.68952e+01    5.27746e-06

           Step           Time
       10845000    21690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14897e+04    5.98587e+04    4.08839e+04    3.60194e+03   -9.58318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80238e+04    3.79236e+05    9.46150e+05   -5.81325e+04   -7.30829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11084e+04   -5.86566e+06    1.18575e+06   -4.67990e+06   -4.47908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13765e+02   -2.10899e+02   -5.57992e+01    5.29389e-06

           Step           Time
       10850000    21700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11912e+04    5.95712e+04    4.12745e+04    3.76060e+03   -9.72080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82333e+04    3.78249e+05    9.49049e+05   -5.82202e+04   -7.31022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05782e+04   -5.86625e+06    1.18252e+06   -4.68372e+06   -4.47898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12911e+02   -2.11535e+02    3.72968e+01    5.24531e-06

           Step           Time
       10855000    21710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15093e+04    5.95693e+04    4.12141e+04    3.66722e+03   -9.52130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82196e+04    3.77388e+05    9.47741e+05   -5.81080e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08742e+04   -5.86281e+06    1.18250e+06   -4.68032e+06   -4.47891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12903e+02   -2.10721e+02   -1.60460e+01    5.30666e-06

           Step           Time
       10860000    21720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14287e+04    6.03564e+04    4.10597e+04    3.51337e+03   -9.71979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81884e+04    3.78184e+05    9.47269e+05   -5.81660e+04   -7.30761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10206e+04   -5.86448e+06    1.18510e+06   -4.67938e+06   -4.47879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13592e+02   -2.11142e+02   -1.48001e+01    5.28406e-06

           Step           Time
       10865000    21730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21250e+04    6.04996e+04    4.11426e+04    3.54520e+03   -9.62925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80052e+04    3.78120e+05    9.48350e+05   -5.81003e+04   -7.30069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12382e+04   -5.85540e+06    1.18217e+06   -4.67322e+06   -4.47866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12818e+02   -2.10666e+02   -9.54844e+00    5.23824e-06

           Step           Time
       10870000    21740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17024e+04    6.00562e+04    4.10063e+04    3.73584e+03   -9.58721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84218e+04    3.78814e+05    9.45549e+05   -5.80813e+04   -7.30136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09115e+04   -5.85883e+06    1.18356e+06   -4.67527e+06   -4.47855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13185e+02   -2.10528e+02   -8.89654e+00    5.33144e-06

           Step           Time
       10875000    21750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14044e+04    5.99650e+04    4.13350e+04    3.71810e+03   -9.56955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84793e+04    3.78243e+05    9.46694e+05   -5.82135e+04   -7.30380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08101e+04   -5.86094e+06    1.18046e+06   -4.68048e+06   -4.47849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12365e+02   -2.11487e+02   -5.88416e+00    5.21664e-06

           Step           Time
       10880000    21760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15565e+04    6.00192e+04    4.13413e+04    3.65929e+03   -9.57561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83872e+04    3.78615e+05    9.50027e+05   -5.81354e+04   -7.30618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07989e+04   -5.85949e+06    1.18502e+06   -4.67448e+06   -4.47840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13570e+02   -2.10920e+02    5.22553e+01    5.29596e-06

           Step           Time
       10885000    21770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16834e+04    6.03774e+04    4.13900e+04    3.65523e+03   -9.66397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82643e+04    3.78531e+05    9.49417e+05   -5.81712e+04   -7.30452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05607e+04   -5.85848e+06    1.18218e+06   -4.67629e+06   -4.47827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12820e+02   -2.11180e+02    4.57662e+01    5.23864e-06

           Step           Time
       10890000    21780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13348e+04    6.06389e+04    4.10894e+04    3.49147e+03   -9.60465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83025e+04    3.77718e+05    9.48182e+05   -5.81915e+04   -7.30971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09154e+04   -5.86583e+06    1.18225e+06   -4.68358e+06   -4.47817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.11327e+02    2.31038e+01    5.24616e-06

           Step           Time
       10895000    21790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15933e+04    5.95466e+04    4.12396e+04    3.66710e+03   -9.66522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81696e+04    3.78682e+05    9.46983e+05   -5.81723e+04   -7.30742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08642e+04   -5.86451e+06    1.18224e+06   -4.68226e+06   -4.47810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12836e+02   -2.11187e+02   -2.74602e+01    5.23321e-06

           Step           Time
       10900000    21800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12979e+04    6.09386e+04    4.13603e+04    3.65265e+03   -9.69731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82715e+04    3.78377e+05    9.48991e+05   -5.81619e+04   -7.30772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09135e+04   -5.86178e+06    1.18552e+06   -4.67626e+06   -4.47803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13704e+02   -2.11112e+02    4.33922e+01    5.31166e-06

           Step           Time
       10905000    21810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18130e+04    6.09356e+04    4.10758e+04    3.68644e+03   -9.58346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82019e+04    3.78462e+05    9.46347e+05   -5.81160e+04   -7.29922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11628e+04   -5.85523e+06    1.18382e+06   -4.67142e+06   -4.47783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.10779e+02   -8.19925e+00    5.23584e-06

           Step           Time
       10910000    21820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14160e+04    5.98239e+04    4.10326e+04    3.82577e+03   -9.62537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80631e+04    3.78740e+05    9.48336e+05   -5.82075e+04   -7.30310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13976e+04   -5.85830e+06    1.18134e+06   -4.67696e+06   -4.47790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12596e+02   -2.11443e+02    6.16013e+00    5.23071e-06

           Step           Time
       10915000    21830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12950e+04    5.99277e+04    4.13259e+04    3.76310e+03   -9.71402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83207e+04    3.78313e+05    9.48362e+05   -5.81145e+04   -7.30798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09808e+04   -5.86352e+06    1.18138e+06   -4.68214e+06   -4.47775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12608e+02   -2.10768e+02   -2.84437e+01    5.22001e-06

           Step           Time
       10920000    21840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17865e+04    6.03586e+04    4.11419e+04    3.67013e+03   -9.59856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83679e+04    3.77456e+05    9.47580e+05   -5.81135e+04   -7.30451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12256e+04   -5.86064e+06    1.18146e+06   -4.67918e+06   -4.47761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12628e+02   -2.10761e+02   -7.73418e+00    5.24707e-06

           Step           Time
       10925000    21850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15671e+04    6.02827e+04    4.12788e+04    3.68425e+03   -9.60221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83510e+04    3.79481e+05    9.42759e+05   -5.81969e+04   -7.29775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06918e+04   -5.85745e+06    1.18351e+06   -4.67395e+06   -4.47756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13170e+02   -2.11366e+02   -3.67085e+01    5.20170e-06

           Step           Time
       10930000    21860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19686e+04    6.00857e+04    4.11075e+04    3.71370e+03   -9.50645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80075e+04    3.78537e+05    9.48015e+05   -5.80793e+04   -7.30732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10881e+04   -5.86238e+06    1.18581e+06   -4.67657e+06   -4.47743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13780e+02   -2.10514e+02   -3.64588e+01    5.22378e-06

           Step           Time
       10935000    21870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19889e+04    6.03487e+04    4.09357e+04    3.59991e+03   -9.48522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81407e+04    3.77801e+05    9.49963e+05   -5.81763e+04   -7.30698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11375e+04   -5.86073e+06    1.18198e+06   -4.67875e+06   -4.47732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.11217e+02    4.02167e+01    5.22820e-06

           Step           Time
       10940000    21880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14236e+04    5.94175e+04    4.10822e+04    3.78305e+03   -9.62788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82433e+04    3.78998e+05    9.49083e+05   -5.81815e+04   -7.30725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10365e+04   -5.86199e+06    1.18457e+06   -4.67742e+06   -4.47723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13452e+02   -2.11254e+02    2.97059e+01    5.32583e-06

           Step           Time
       10945000    21890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11551e+04    6.00883e+04    4.12032e+04    3.72224e+03   -9.57254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82268e+04    3.78528e+05    9.47986e+05   -5.81302e+04   -7.30507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14437e+04   -5.86042e+06    1.17956e+06   -4.68086e+06   -4.47710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12126e+02   -2.10883e+02    3.09037e+01    5.30179e-06

           Step           Time
       10950000    21900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19156e+04    5.94728e+04    4.15152e+04    3.67517e+03   -9.32013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82156e+04    3.77867e+05    9.52726e+05   -5.81950e+04   -7.31121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06695e+04   -5.86267e+06    1.18514e+06   -4.67753e+06   -4.47704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13603e+02   -2.11352e+02    5.63982e+01    5.23234e-06

           Step           Time
       10955000    21910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18222e+04    6.01971e+04    4.10400e+04    3.73118e+03   -9.48990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83710e+04    3.77695e+05    9.40805e+05   -5.81324e+04   -7.29501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.04931e+04   -5.85848e+06    1.18509e+06   -4.67339e+06   -4.47699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13590e+02   -2.10898e+02   -2.26376e+01    5.28807e-06

           Step           Time
       10960000    21920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14738e+04    6.05370e+04    4.08891e+04    3.70745e+03   -9.63939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81478e+04    3.77309e+05    9.47502e+05   -5.81469e+04   -7.30534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12780e+04   -5.86228e+06    1.18229e+06   -4.67998e+06   -4.47683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.11004e+02   -1.20366e+01    5.19539e-06

           Step           Time
       10965000    21930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16079e+04    6.02770e+04    4.10668e+04    3.66258e+03   -9.66979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82935e+04    3.78315e+05    9.44071e+05   -5.81732e+04   -7.30046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08900e+04   -5.86012e+06    1.18425e+06   -4.67587e+06   -4.47672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.11194e+02   -3.16688e+01    5.17551e-06

           Step           Time
       10970000    21940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15461e+04    6.02190e+04    4.08667e+04    3.64857e+03   -9.73539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81847e+04    3.78118e+05    9.47914e+05   -5.81788e+04   -7.30234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09795e+04   -5.85877e+06    1.18105e+06   -4.67773e+06   -4.47667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12519e+02   -2.11235e+02    2.38582e+01    5.21948e-06

           Step           Time
       10975000    21950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19035e+04    5.97218e+04    4.10423e+04    3.73139e+03   -9.51826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83768e+04    3.78007e+05    9.43580e+05   -5.81438e+04   -7.29855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11041e+04   -5.85875e+06    1.18315e+06   -4.67560e+06   -4.47666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.10981e+02   -3.88432e+01    5.18431e-06

           Step           Time
       10980000    21960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21892e+04    5.94089e+04    4.13712e+04    3.58785e+03   -9.77137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83074e+04    3.78374e+05    9.44760e+05   -5.81117e+04   -7.29855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12853e+04   -5.85715e+06    1.18417e+06   -4.67298e+06   -4.47649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13346e+02   -2.10748e+02   -3.19070e+01    5.21562e-06

           Step           Time
       10985000    21970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16007e+04    6.07353e+04    4.09919e+04    3.67095e+03   -9.60995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84733e+04    3.79162e+05    9.45906e+05   -5.80712e+04   -7.30083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11805e+04   -5.85679e+06    1.18418e+06   -4.67260e+06   -4.47637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.10455e+02    1.34093e+00    5.14336e-06

           Step           Time
       10990000    21980.00000

Writing checkpoint, step 10990000 at Tue Sep 10 14:20:34 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13688e+04    6.03840e+04    4.10412e+04    3.79681e+03   -9.61411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82176e+04    3.77806e+05    9.49010e+05   -5.81911e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09100e+04   -5.86208e+06    1.18172e+06   -4.68036e+06   -4.47627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12698e+02   -2.11324e+02   -9.03968e+00    5.06294e-06

           Step           Time
       10995000    21990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16416e+04    5.95010e+04    4.12652e+04    3.71766e+03   -9.45873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82262e+04    3.78287e+05    9.47829e+05   -5.81680e+04   -7.30495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09714e+04   -5.86114e+06    1.18112e+06   -4.68002e+06   -4.47623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12539e+02   -2.11156e+02   -1.85614e+01    5.22147e-06

           Step           Time
       11000000    22000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15056e+04    5.99972e+04    4.12961e+04    3.82290e+03   -9.61657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84291e+04    3.78385e+05    9.51190e+05   -5.81679e+04   -7.30975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05703e+04   -5.86234e+06    1.18267e+06   -4.67967e+06   -4.47614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.11156e+02    4.40742e+01    5.15950e-06

           Step           Time
       11005000    22010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16348e+04    5.98613e+04    4.11998e+04    3.76524e+03   -9.62481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82412e+04    3.78719e+05    9.44368e+05   -5.82248e+04   -7.30022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11856e+04   -5.85910e+06    1.18493e+06   -4.67417e+06   -4.47608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13547e+02   -2.11569e+02   -2.61675e+01    5.15346e-06

           Step           Time
       11010000    22020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16585e+04    5.96220e+04    4.11743e+04    3.80655e+03   -9.71596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84456e+04    3.78854e+05    9.48254e+05   -5.81378e+04   -7.30511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14566e+04   -5.85969e+06    1.18618e+06   -4.67351e+06   -4.47595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13879e+02   -2.10937e+02    1.87836e+01    5.26301e-06

           Step           Time
       11015000    22030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16171e+04    5.96168e+04    4.14894e+04    3.71132e+03   -9.53218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82992e+04    3.78346e+05    9.51975e+05   -5.80745e+04   -7.30958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09409e+04   -5.86120e+06    1.18330e+06   -4.67789e+06   -4.47584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13117e+02   -2.10479e+02    2.79505e+01    5.23184e-06

           Step           Time
       11020000    22040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17341e+04    5.90382e+04    4.10588e+04    3.59733e+03   -9.62770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81897e+04    3.78500e+05    9.48126e+05   -5.81298e+04   -7.30797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09791e+04   -5.86451e+06    1.18302e+06   -4.68149e+06   -4.47578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.10879e+02   -3.43396e+01    5.20937e-06

           Step           Time
       11025000    22050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11992e+04    6.00504e+04    4.11184e+04    3.50735e+03   -9.68664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83969e+04    3.79158e+05    9.45798e+05   -5.81271e+04   -7.30056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11130e+04   -5.85803e+06    1.18175e+06   -4.67628e+06   -4.47565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.10860e+02    9.36943e+00    5.19711e-06

           Step           Time
       11030000    22060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16301e+04    5.97621e+04    4.12695e+04    3.81210e+03   -9.60336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83356e+04    3.78838e+05    9.50078e+05   -5.81454e+04   -7.30708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10718e+04   -5.86003e+06    1.18254e+06   -4.67749e+06   -4.47551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.10992e+02    7.03011e+01    5.24631e-06

           Step           Time
       11035000    22070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19035e+04    6.04078e+04    4.14611e+04    3.71564e+03   -9.72284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82215e+04    3.78506e+05    9.47213e+05   -5.81461e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13095e+04   -5.85913e+06    1.18381e+06   -4.67532e+06   -4.47538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.10997e+02   -9.18916e-02    5.17003e-06

           Step           Time
       11040000    22080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15705e+04    5.97833e+04    4.12105e+04    3.76352e+03   -9.72162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82937e+04    3.78064e+05    9.49758e+05   -5.81453e+04   -7.31345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10209e+04   -5.86785e+06    1.18386e+06   -4.68398e+06   -4.47536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13265e+02   -2.10992e+02    7.12161e+00    5.23413e-06

           Step           Time
       11045000    22090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17419e+04    5.98114e+04    4.10731e+04    3.85616e+03   -9.66558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82611e+04    3.77519e+05    9.47024e+05   -5.81982e+04   -7.30347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11873e+04   -5.86086e+06    1.17853e+06   -4.68233e+06   -4.47530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11854e+02   -2.11376e+02   -6.83977e+00    5.26708e-06

           Step           Time
       11050000    22100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15545e+04    5.91799e+04    4.10163e+04    3.63341e+03   -9.64764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82189e+04    3.78026e+05    9.48085e+05   -5.82204e+04   -7.30828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08371e+04   -5.86560e+06    1.17969e+06   -4.68591e+06   -4.47526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12160e+02   -2.11536e+02    5.57239e+00    5.15316e-06

           Step           Time
       11055000    22110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15129e+04    6.03276e+04    4.12154e+04    3.58168e+03   -9.54391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80476e+04    3.77430e+05    9.48321e+05   -5.81328e+04   -7.30391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11558e+04   -5.85999e+06    1.17858e+06   -4.68142e+06   -4.47512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11866e+02   -2.10901e+02   -3.31398e+00    5.15850e-06

           Step           Time
       11060000    22120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16173e+04    6.05349e+04    4.14275e+04    3.69380e+03   -9.68734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84704e+04    3.76943e+05    9.47820e+05   -5.81807e+04   -7.30192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09797e+04   -5.85830e+06    1.18465e+06   -4.67365e+06   -4.47499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.11249e+02    3.62235e+01    5.22910e-06

           Step           Time
       11065000    22130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20014e+04    6.03689e+04    4.10384e+04    3.72380e+03   -9.59591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80736e+04    3.77370e+05    9.45829e+05   -5.81557e+04   -7.29981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11325e+04   -5.85802e+06    1.18088e+06   -4.67714e+06   -4.47488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12476e+02   -2.11067e+02   -8.52036e+00    5.25826e-06

           Step           Time
       11070000    22140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13414e+04    5.98170e+04    4.13409e+04    3.69417e+03   -9.59182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83425e+04    3.78199e+05    9.44768e+05   -5.81510e+04   -7.30235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10520e+04   -5.86154e+06    1.18343e+06   -4.67810e+06   -4.47479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13151e+02   -2.11033e+02   -1.71604e+01    5.20808e-06

           Step           Time
       11075000    22150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15009e+04    5.99228e+04    4.13031e+04    3.62281e+03   -9.68324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83889e+04    3.77211e+05    9.54405e+05   -5.81567e+04   -7.31241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12304e+04   -5.86267e+06    1.18070e+06   -4.68196e+06   -4.47477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12429e+02   -2.11075e+02    7.42584e+01    5.21913e-06

           Step           Time
       11080000    22160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15126e+04    6.03726e+04    4.08971e+04    3.65072e+03   -9.63796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83290e+04    3.78133e+05    9.46971e+05   -5.81072e+04   -7.30118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11847e+04   -5.85788e+06    1.18365e+06   -4.67423e+06   -4.47463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13209e+02   -2.10715e+02    2.98873e+01    5.22914e-06

           Step           Time
       11085000    22170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14359e+04    5.99175e+04    4.10382e+04    3.68536e+03   -9.47356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84602e+04    3.77790e+05    9.47849e+05   -5.82285e+04   -7.30668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08431e+04   -5.86337e+06    1.18346e+06   -4.67991e+06   -4.47456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13158e+02   -2.11595e+02    5.97015e+01    5.13024e-06

           Step           Time
       11090000    22180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19534e+04    6.01679e+04    4.14524e+04    3.54858e+03   -9.61639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82084e+04    3.77346e+05    9.49102e+05   -5.81445e+04   -7.30546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10823e+04   -5.86036e+06    1.18444e+06   -4.67592e+06   -4.47447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13417e+02   -2.10986e+02   -5.57826e-01    5.14504e-06

           Step           Time
       11095000    22190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16963e+04    6.04929e+04    4.13039e+04    3.81811e+03   -9.63192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83605e+04    3.77874e+05    9.48603e+05   -5.81022e+04   -7.30126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13527e+04   -5.85550e+06    1.18604e+06   -4.66945e+06   -4.47437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13842e+02   -2.10680e+02    1.03955e+01    5.21916e-06

           Step           Time
       11100000    22200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13809e+04    5.95924e+04    4.14739e+04    3.65645e+03   -9.61000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86214e+04    3.79487e+05    9.47466e+05   -5.81623e+04   -7.30326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11389e+04   -5.85821e+06    1.18069e+06   -4.67752e+06   -4.47424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12426e+02   -2.11115e+02    5.67662e+01    5.14397e-06

           Step           Time
       11105000    22210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18767e+04    6.01747e+04    4.09577e+04    3.64487e+03   -9.50195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81407e+04    3.77559e+05    9.46658e+05   -5.81431e+04   -7.29929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12050e+04   -5.85672e+06    1.18256e+06   -4.67416e+06   -4.47425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.10976e+02    1.98723e+00    5.20657e-06

           Step           Time
       11110000    22220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17516e+04    6.04421e+04    4.10170e+04    3.89970e+03   -9.42411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82592e+04    3.77871e+05    9.49096e+05   -5.81910e+04   -7.30535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11933e+04   -5.85944e+06    1.18303e+06   -4.67641e+06   -4.47402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.11323e+02    2.37620e+01    5.19251e-06

           Step           Time
       11115000    22230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20449e+04    6.00412e+04    4.12552e+04    3.69460e+03   -9.50596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81063e+04    3.77896e+05    9.44482e+05   -5.81422e+04   -7.29921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09966e+04   -5.85835e+06    1.18439e+06   -4.67396e+06   -4.47408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.10969e+02   -6.16191e+01    5.15885e-06

           Step           Time
       11120000    22240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19179e+04    6.00436e+04    4.13190e+04    3.80795e+03   -9.70362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82957e+04    3.77227e+05    9.42357e+05   -5.80680e+04   -7.29770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10555e+04   -5.85945e+06    1.18218e+06   -4.67727e+06   -4.47392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12818e+02   -2.10432e+02   -7.49854e+01    5.18146e-06

           Step           Time
       11125000    22250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17946e+04    6.04524e+04    4.14145e+04    3.75160e+03   -9.50815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83625e+04    3.76420e+05    9.46511e+05   -5.81597e+04   -7.29886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11773e+04   -5.85665e+06    1.18422e+06   -4.67243e+06   -4.47386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13358e+02   -2.11096e+02    2.99594e+01    5.07913e-06

           Step           Time
       11130000    22260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19324e+04    6.05138e+04    4.11537e+04    3.72496e+03   -9.48866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80973e+04    3.77715e+05    9.46650e+05   -5.81191e+04   -7.29835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09911e+04   -5.85518e+06    1.18584e+06   -4.66934e+06   -4.47374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13789e+02   -2.10801e+02   -6.96511e+00    5.15099e-06

           Step           Time
       11135000    22270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16179e+04    5.99940e+04    4.08516e+04    3.75979e+03   -9.32309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85086e+04    3.78347e+05    9.45563e+05   -5.80996e+04   -7.30003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13498e+04   -5.85746e+06    1.18574e+06   -4.67172e+06   -4.47367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13762e+02   -2.10661e+02   -3.17567e+01    5.21378e-06

           Step           Time
       11140000    22280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17926e+04    5.93418e+04    4.10673e+04    3.50596e+03   -9.47223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83555e+04    3.77677e+05    9.47027e+05   -5.80675e+04   -7.30109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10743e+04   -5.85879e+06    1.18261e+06   -4.67618e+06   -4.47371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12934e+02   -2.10428e+02   -1.99795e+01    5.16316e-06

           Step           Time
       11145000    22290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17239e+04    6.01503e+04    4.11051e+04    3.67555e+03   -9.34428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81275e+04    3.77994e+05    9.48164e+05   -5.81438e+04   -7.30551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13464e+04   -5.86071e+06    1.18463e+06   -4.67608e+06   -4.47353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13468e+02   -2.10980e+02   -1.64457e+01    5.11743e-06

           Step           Time
       11150000    22300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14076e+04    5.99037e+04    4.11749e+04    3.76155e+03   -9.63665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82815e+04    3.77641e+05    9.48984e+05   -5.81356e+04   -7.30560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09566e+04   -5.86126e+06    1.18374e+06   -4.67752e+06   -4.47353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13233e+02   -2.10922e+02    1.03697e+01    5.18578e-06

           Step           Time
       11155000    22310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12056e+04    5.97350e+04    4.08780e+04    3.83528e+03   -9.57683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80395e+04    3.78534e+05    9.50347e+05   -5.81635e+04   -7.30692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12241e+04   -5.86086e+06    1.18004e+06   -4.68082e+06   -4.47335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12252e+02   -2.11123e+02    4.09674e+01    5.21943e-06

Writing checkpoint, step 11158200 at Tue Sep 10 14:35:34 2024


           Step           Time
       11160000    22320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18482e+04    6.05874e+04    4.07863e+04    3.58823e+03   -9.57436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81134e+04    3.78061e+05    9.46749e+05   -5.81704e+04   -7.30070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09762e+04   -5.85774e+06    1.18275e+06   -4.67499e+06   -4.47321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.11173e+02   -3.22925e+00    5.19503e-06

           Step           Time
       11165000    22330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19265e+04    5.98836e+04    4.07149e+04    3.55357e+03   -9.41388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81461e+04    3.77912e+05    9.48379e+05   -5.81674e+04   -7.30825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10441e+04   -5.86428e+06    1.18199e+06   -4.68228e+06   -4.47315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12770e+02   -2.11152e+02   -2.34904e+00    5.14970e-06

           Step           Time
       11170000    22340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16452e+04    6.07955e+04    4.09269e+04    3.68857e+03   -9.70158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82535e+04    3.77573e+05    9.48153e+05   -5.81149e+04   -7.30461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14344e+04   -5.85996e+06    1.18188e+06   -4.67808e+06   -4.47304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.10772e+02   -4.75754e+00    5.10201e-06

           Step           Time
       11175000    22350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16600e+04    6.05327e+04    4.08579e+04    3.57397e+03   -9.48783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83194e+04    3.77814e+05    9.44921e+05   -5.81123e+04   -7.29848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11746e+04   -5.85723e+06    1.18472e+06   -4.67251e+06   -4.47301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13491e+02   -2.10752e+02   -1.69221e+01    5.21487e-06

           Step           Time
       11180000    22360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14851e+04    6.02576e+04    4.10004e+04    3.63163e+03   -9.63781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83015e+04    3.76413e+05    9.47338e+05   -5.81331e+04   -7.30312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09306e+04   -5.86153e+06    1.18165e+06   -4.67989e+06   -4.47291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.10903e+02   -1.87675e+00    5.17077e-06

           Step           Time
       11185000    22370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19938e+04    6.02356e+04    4.10251e+04    3.65977e+03   -9.58760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83116e+04    3.77958e+05    9.48944e+05   -5.81112e+04   -7.30684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10967e+04   -5.86132e+06    1.18605e+06   -4.67527e+06   -4.47271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13843e+02   -2.10745e+02   -5.57305e+00    5.20640e-06

           Step           Time
       11190000    22380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17866e+04    5.99191e+04    4.13312e+04    3.78352e+03   -9.49312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82477e+04    3.77928e+05    9.48803e+05   -5.81272e+04   -7.30517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11678e+04   -5.85982e+06    1.18184e+06   -4.67798e+06   -4.47261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12730e+02   -2.10861e+02    5.91621e+00    5.14610e-06

           Step           Time
       11195000    22390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22351e+04    6.00253e+04    4.14652e+04    3.68826e+03   -9.68404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80583e+04    3.76888e+05    9.45182e+05   -5.80476e+04   -7.30085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12162e+04   -5.85982e+06    1.18076e+06   -4.67906e+06   -4.47254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12443e+02   -2.10284e+02   -1.09605e+02    5.12755e-06

           Step           Time
       11200000    22400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16930e+04    5.99868e+04    4.08972e+04    3.84827e+03   -9.47629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82792e+04    3.77990e+05    9.50978e+05   -5.82646e+04   -7.31149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12217e+04   -5.86434e+06    1.18020e+06   -4.68414e+06   -4.47237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12295e+02   -2.11857e+02    4.60564e+01    5.17008e-06

           Step           Time
       11205000    22410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18530e+04    6.00463e+04    4.11305e+04    3.61226e+03   -9.53166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83491e+04    3.77766e+05    9.49588e+05   -5.81033e+04   -7.30630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13526e+04   -5.86024e+06    1.18393e+06   -4.67630e+06   -4.47231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13283e+02   -2.10688e+02   -3.71989e+00    5.22022e-06

           Step           Time
       11210000    22420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13651e+04    6.06971e+04    4.11025e+04    3.72219e+03   -9.69916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82471e+04    3.77468e+05    9.50656e+05   -5.81446e+04   -7.30665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12344e+04   -5.86000e+06    1.18111e+06   -4.67889e+06   -4.47221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12536e+02   -2.10987e+02    3.56583e+01    5.21421e-06

           Step           Time
       11215000    22430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20297e+04    6.06290e+04    4.11310e+04    3.67734e+03   -9.45634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82664e+04    3.77517e+05    9.45198e+05   -5.80942e+04   -7.30114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12130e+04   -5.85903e+06    1.18354e+06   -4.67549e+06   -4.47211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13180e+02   -2.10621e+02   -3.84568e+01    5.14180e-06

           Step           Time
       11220000    22440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16023e+04    6.07373e+04    4.12447e+04    3.59890e+03   -9.35875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83097e+04    3.77887e+05    9.46573e+05   -5.81801e+04   -7.30780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09501e+04   -5.86444e+06    1.18393e+06   -4.68051e+06   -4.47202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13282e+02   -2.11244e+02   -1.02484e+01    5.15747e-06

           Step           Time
       11225000    22450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19334e+04    5.99256e+04    4.12092e+04    3.65102e+03   -9.81470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82556e+04    3.78333e+05    9.42890e+05   -5.81404e+04   -7.29595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10879e+04   -5.85662e+06    1.18374e+06   -4.67288e+06   -4.47195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13232e+02   -2.10956e+02   -4.40669e+01    5.24220e-06

           Step           Time
       11230000    22460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14811e+04    6.05188e+04    4.10652e+04    3.58298e+03   -9.61579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82171e+04    3.78154e+05    9.44078e+05   -5.81056e+04   -7.30087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12768e+04   -5.86021e+06    1.17956e+06   -4.68066e+06   -4.47184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12125e+02   -2.10704e+02   -4.96538e+01    5.18131e-06

           Step           Time
       11235000    22470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18129e+04    6.01468e+04    4.10007e+04    3.50283e+03   -9.56231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82876e+04    3.77708e+05    9.47523e+05   -5.80020e+04   -7.30439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12360e+04   -5.86074e+06    1.18607e+06   -4.67467e+06   -4.47180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13848e+02   -2.09954e+02   -1.72113e+01    5.25337e-06

           Step           Time
       11240000    22480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15255e+04    5.96030e+04    4.08871e+04    3.57180e+03   -9.55753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83777e+04    3.78297e+05    9.45808e+05   -5.81326e+04   -7.30409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12855e+04   -5.86243e+06    1.18116e+06   -4.68127e+06   -4.47170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12549e+02   -2.10900e+02   -2.74595e+01    5.12734e-06

           Step           Time
       11245000    22490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16719e+04    5.98050e+04    4.12896e+04    3.72240e+03   -9.30232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81584e+04    3.77948e+05    9.44915e+05   -5.80991e+04   -7.29660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12183e+04   -5.85527e+06    1.18648e+06   -4.66879e+06   -4.47165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13958e+02   -2.10657e+02   -2.53814e+01    5.13730e-06

           Step           Time
       11250000    22500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16621e+04    5.89502e+04    4.10760e+04    3.72327e+03   -9.45391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83559e+04    3.78282e+05    9.48819e+05   -5.81236e+04   -7.30910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11501e+04   -5.86466e+06    1.18009e+06   -4.68458e+06   -4.47155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12266e+02   -2.10834e+02   -3.15884e+01    5.16342e-06

           Step           Time
       11255000    22510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13851e+04    5.99095e+04    4.10232e+04    3.78282e+03   -9.56856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82880e+04    3.77601e+05    9.46394e+05   -5.80813e+04   -7.30448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10560e+04   -5.86270e+06    1.18427e+06   -4.67843e+06   -4.47157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13372e+02   -2.10528e+02   -3.07765e+01    5.09784e-06

           Step           Time
       11260000    22520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20461e+04    6.05628e+04    4.06154e+04    3.58800e+03   -9.53220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80085e+04    3.76850e+05    9.49937e+05   -5.81457e+04   -7.30530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11337e+04   -5.86023e+06    1.17969e+06   -4.68054e+06   -4.47130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12162e+02   -2.10995e+02    1.89184e+01    5.09746e-06

           Step           Time
       11265000    22530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17077e+04    6.00387e+04    4.12169e+04    3.73800e+03   -9.68727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81982e+04    3.78383e+05    9.44303e+05   -5.81305e+04   -7.29960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11004e+04   -5.85873e+06    1.18276e+06   -4.67597e+06   -4.47127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.10885e+02   -3.07109e+01    5.17010e-06

           Step           Time
       11270000    22540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14499e+04    6.06887e+04    4.12736e+04    3.50571e+03   -9.59455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84611e+04    3.78203e+05    9.44938e+05   -5.81634e+04   -7.30352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12345e+04   -5.86153e+06    1.18549e+06   -4.67603e+06   -4.47108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13696e+02   -2.11123e+02   -1.43822e+01    5.19969e-06

           Step           Time
       11275000    22550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15404e+04    6.04684e+04    4.09988e+04    3.75186e+03   -9.23945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82064e+04    3.78178e+05    9.44701e+05   -5.82111e+04   -7.30390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13609e+04   -5.86215e+06    1.18428e+06   -4.67787e+06   -4.47106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13374e+02   -2.11469e+02    1.05343e+00    5.16608e-06

           Step           Time
       11280000    22560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22049e+04    6.05367e+04    4.09486e+04    3.83063e+03   -9.48529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80838e+04    3.76735e+05    9.47588e+05   -5.82096e+04   -7.30462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11037e+04   -5.86128e+06    1.18278e+06   -4.67850e+06   -4.47089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.11458e+02   -6.53670e+00    5.07860e-06

           Step           Time
       11285000    22570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19557e+04    6.01800e+04    4.10901e+04    3.67830e+03   -9.44649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85494e+04    3.78522e+05    9.48153e+05   -5.81272e+04   -7.30501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11777e+04   -5.85928e+06    1.18299e+06   -4.67628e+06   -4.47089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.10861e+02    3.40756e+00    5.11484e-06

           Step           Time
       11290000    22580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16052e+04    6.01666e+04    4.12183e+04    3.64601e+03   -9.55914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82135e+04    3.76428e+05    9.50522e+05   -5.81483e+04   -7.30713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07014e+04   -5.86233e+06    1.18509e+06   -4.67725e+06   -4.47088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13589e+02   -2.11014e+02    2.61368e+01    5.07091e-06

           Step           Time
       11295000    22590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18039e+04    5.99100e+04    4.11303e+04    3.67737e+03   -9.41870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82401e+04    3.77691e+05    9.39686e+05   -5.80646e+04   -7.28858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11540e+04   -5.85277e+06    1.18379e+06   -4.66898e+06   -4.47069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13244e+02   -2.10407e+02   -8.43796e+01    5.17355e-06

           Step           Time
       11300000    22600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14154e+04    5.94654e+04    4.09148e+04    3.60883e+03   -9.39651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83639e+04    3.77759e+05    9.45602e+05   -5.81771e+04   -7.30436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12495e+04   -5.86355e+06    1.18004e+06   -4.68352e+06   -4.47060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12252e+02   -2.11222e+02   -8.91300e-01    5.15473e-06

           Step           Time
       11305000    22610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14691e+04    6.02387e+04    4.11687e+04    3.67672e+03   -9.65105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83342e+04    3.78055e+05    9.53152e+05   -5.82097e+04   -7.31490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08578e+04   -5.86581e+06    1.18355e+06   -4.68226e+06   -4.47051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.11459e+02    5.82859e+01    5.15243e-06

           Step           Time
       11310000    22620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16580e+04    6.03504e+04    4.12955e+04    3.66120e+03   -9.54941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82978e+04    3.77608e+05    9.42736e+05   -5.81185e+04   -7.30045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09758e+04   -5.86154e+06    1.18605e+06   -4.67548e+06   -4.47048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13845e+02   -2.10798e+02   -4.98937e+01    5.13226e-06

           Step           Time
       11315000    22630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14878e+04    6.05985e+04    4.10524e+04    3.75530e+03   -9.57665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82857e+04    3.77243e+05    9.51433e+05   -5.81730e+04   -7.30555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11212e+04   -5.85833e+06    1.18404e+06   -4.67429e+06   -4.47030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13311e+02   -2.11193e+02    7.65005e+01    5.20005e-06

           Step           Time
       11320000    22640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20083e+04    5.97338e+04    4.10142e+04    3.64270e+03   -9.39744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80321e+04    3.77399e+05    9.47093e+05   -5.81325e+04   -7.30328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15060e+04   -5.86038e+06    1.18247e+06   -4.67791e+06   -4.47018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.10899e+02   -3.43834e+01    5.22821e-06

           Step           Time
       11325000    22650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18078e+04    6.02417e+04    4.11463e+04    3.63469e+03   -9.43156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81600e+04    3.78219e+05    9.43251e+05   -5.81053e+04   -7.29448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11735e+04   -5.85438e+06    1.18351e+06   -4.67088e+06   -4.47012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13171e+02   -2.10702e+02   -1.14860e+01    5.17860e-06

Writing checkpoint, step 11325300 at Tue Sep 10 14:50:34 2024


           Step           Time
       11330000    22660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19671e+04    6.01203e+04    4.09950e+04    3.70020e+03   -9.35363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81861e+04    3.77310e+05    9.47065e+05   -5.81677e+04   -7.30482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10803e+04   -5.86192e+06    1.18434e+06   -4.67758e+06   -4.47004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13390e+02   -2.11154e+02   -4.04996e+01    5.22251e-06

           Step           Time
       11335000    22670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13380e+04    5.95635e+04    4.10260e+04    3.80051e+03   -9.57783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81861e+04    3.78343e+05    9.48470e+05   -5.82230e+04   -7.30836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12477e+04   -5.86418e+06    1.17867e+06   -4.68552e+06   -4.46989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11891e+02   -2.11555e+02    1.66681e+01    5.08136e-06

           Step           Time
       11340000    22680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18436e+04    5.96581e+04    4.11797e+04    3.62722e+03   -9.43195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82165e+04    3.77234e+05    9.45342e+05   -5.81344e+04   -7.30276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14210e+04   -5.86181e+06    1.18224e+06   -4.67956e+06   -4.46987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12837e+02   -2.10912e+02   -4.75845e+01    5.11167e-06

           Step           Time
       11345000    22690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15723e+04    6.07294e+04    4.10801e+04    3.85566e+03   -9.66388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83135e+04    3.77535e+05    9.45964e+05   -5.81094e+04   -7.29796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10388e+04   -5.85564e+06    1.18320e+06   -4.67244e+06   -4.46976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13090e+02   -2.10731e+02    3.50801e+01    5.17957e-06

           Step           Time
       11350000    22700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17635e+04    6.00537e+04    4.12137e+04    3.63698e+03   -9.42192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83262e+04    3.77704e+05    9.50154e+05   -5.81604e+04   -7.30548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09811e+04   -5.85922e+06    1.18306e+06   -4.67617e+06   -4.46968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13052e+02   -2.11101e+02    4.13739e+01    5.18671e-06

           Step           Time
       11355000    22710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18568e+04    5.97773e+04    4.11351e+04    3.80769e+03   -9.68462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79035e+04    3.77719e+05    9.48594e+05   -5.80828e+04   -7.30640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12740e+04   -5.86210e+06    1.18044e+06   -4.68166e+06   -4.46963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.10539e+02   -3.89233e+01    5.13700e-06

           Step           Time
       11360000    22720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17282e+04    6.00522e+04    4.09736e+04    3.64172e+03   -9.43579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82355e+04    3.77884e+05    9.47842e+05   -5.81634e+04   -7.30898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09888e+04   -5.86523e+06    1.18018e+06   -4.68506e+06   -4.46946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12289e+02   -2.11123e+02   -1.88271e+01    5.17741e-06

           Step           Time
       11365000    22730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17900e+04    6.00767e+04    4.14862e+04    3.64429e+03   -9.59659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84304e+04    3.77790e+05    9.49987e+05   -5.80540e+04   -7.30982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13012e+04   -5.86297e+06    1.18158e+06   -4.68139e+06   -4.46943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.10331e+02   -1.85688e+01    5.18159e-06

           Step           Time
       11370000    22740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14225e+04    6.00962e+04    4.08277e+04    3.64275e+03   -9.63102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81495e+04    3.78131e+05    9.44070e+05   -5.81503e+04   -7.30097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09582e+04   -5.86146e+06    1.18514e+06   -4.67632e+06   -4.46933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13602e+02   -2.11028e+02   -2.05809e+01    5.18967e-06

           Step           Time
       11375000    22750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15708e+04    5.98866e+04    4.08210e+04    3.78738e+03   -9.56167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83236e+04    3.78878e+05    9.48355e+05   -5.80943e+04   -7.30388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11579e+04   -5.85876e+06    1.18060e+06   -4.67816e+06   -4.46922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12401e+02   -2.10622e+02    2.03382e+01    5.13887e-06

           Step           Time
       11380000    22760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19458e+04    6.06962e+04    4.13023e+04    3.64531e+03   -9.76152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84842e+04    3.78174e+05    9.46435e+05   -5.82038e+04   -7.30363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13581e+04   -5.85956e+06    1.18606e+06   -4.67350e+06   -4.46914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13847e+02   -2.11416e+02    1.80572e+01    5.11231e-06

           Step           Time
       11385000    22770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16640e+04    6.05326e+04    4.12859e+04    3.66028e+03   -9.73634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82286e+04    3.77846e+05    9.51400e+05   -5.81331e+04   -7.30674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.18266e+04   -5.85816e+06    1.18355e+06   -4.67461e+06   -4.46907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.10903e+02    7.58339e+01    5.20471e-06

           Step           Time
       11390000    22780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13902e+04    6.02790e+04    4.07628e+04    3.73957e+03   -9.46744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82295e+04    3.78365e+05    9.46283e+05   -5.81102e+04   -7.29904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14487e+04   -5.85612e+06    1.18089e+06   -4.67524e+06   -4.46904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12477e+02   -2.10737e+02   -5.55348e+00    5.15054e-06

           Step           Time
       11395000    22790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11639e+04    5.99357e+04    4.10952e+04    3.66747e+03   -9.46768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82124e+04    3.78115e+05    9.46324e+05   -5.82093e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07151e+04   -5.86203e+06    1.18764e+06   -4.67439e+06   -4.46903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14264e+02   -2.11456e+02   -8.71990e+00    5.21245e-06

           Step           Time
       11400000    22800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15142e+04    6.06641e+04    4.08673e+04    3.64820e+03   -9.45619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82449e+04    3.77658e+05    9.46969e+05   -5.81453e+04   -7.30454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09654e+04   -5.86161e+06    1.17876e+06   -4.68286e+06   -4.46881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11914e+02   -2.10992e+02    1.42434e+00    5.21318e-06

           Step           Time
       11405000    22810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13930e+04    6.00233e+04    4.09540e+04    3.75227e+03   -9.56166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81126e+04    3.77795e+05    9.43031e+05   -5.80576e+04   -7.29825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11503e+04   -5.85965e+06    1.18168e+06   -4.67797e+06   -4.46879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12688e+02   -2.10357e+02   -6.20636e+01    5.24703e-06

           Step           Time
       11410000    22820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20509e+04    5.99405e+04    4.12208e+04    3.67386e+03   -9.55486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81657e+04    3.77104e+05    9.48351e+05   -5.81552e+04   -7.30568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07581e+04   -5.86213e+06    1.18275e+06   -4.67938e+06   -4.46871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.11063e+02   -1.46093e+01    5.12759e-06

           Step           Time
       11415000    22830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20557e+04    5.99450e+04    4.11189e+04    3.61672e+03   -9.57743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83329e+04    3.77717e+05    9.50137e+05   -5.81376e+04   -7.30926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10529e+04   -5.86300e+06    1.18417e+06   -4.67884e+06   -4.46857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13346e+02   -2.10936e+02    3.45534e+01    5.21798e-06

           Step           Time
       11420000    22840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14418e+04    5.97126e+04    4.12192e+04    3.66064e+03   -9.84917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82543e+04    3.78428e+05    9.48578e+05   -5.80737e+04   -7.30695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10870e+04   -5.86249e+06    1.18229e+06   -4.68020e+06   -4.46854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.10473e+02    1.67994e+01    5.17713e-06

           Step           Time
       11425000    22850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18067e+04    5.98871e+04    4.10836e+04    3.74199e+03   -9.67604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82902e+04    3.78338e+05    9.48760e+05   -5.81222e+04   -7.30375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09737e+04   -5.85867e+06    1.18303e+06   -4.67564e+06   -4.46840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.10824e+02    1.52569e+01    5.12657e-06

           Step           Time
       11430000    22860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17396e+04    5.99081e+04    4.05666e+04    3.48105e+03   -9.40759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82561e+04    3.78197e+05    9.50037e+05   -5.82074e+04   -7.31104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05229e+04   -5.86594e+06    1.18435e+06   -4.68160e+06   -4.46834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.11442e+02    2.38910e+01    5.24703e-06

           Step           Time
       11435000    22870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21163e+04    6.04467e+04    4.10502e+04    3.66852e+03   -9.56248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78998e+04    3.77183e+05    9.50353e+05   -5.81866e+04   -7.30452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09796e+04   -5.85857e+06    1.18505e+06   -4.67352e+06   -4.46824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13580e+02   -2.11291e+02    3.00319e+01    5.22531e-06

           Step           Time
       11440000    22880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18909e+04    6.03784e+04    4.07475e+04    3.58076e+03   -9.25492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83041e+04    3.77794e+05    9.47084e+05   -5.81431e+04   -7.30610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09967e+04   -5.86272e+06    1.18169e+06   -4.68103e+06   -4.46807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12691e+02   -2.10976e+02   -2.96982e+01    5.20943e-06

           Step           Time
       11445000    22890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15341e+04    6.00456e+04    4.09537e+04    3.77796e+03   -9.74411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81454e+04    3.77651e+05    9.49531e+05   -5.81449e+04   -7.30219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09424e+04   -5.85750e+06    1.18247e+06   -4.67503e+06   -4.46816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.10989e+02    1.18715e+01    5.25859e-06

           Step           Time
       11450000    22900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20686e+04    6.04125e+04    4.09246e+04    3.65939e+03   -9.56223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81642e+04    3.77460e+05    9.44288e+05   -5.81473e+04   -7.30344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14235e+04   -5.86275e+06    1.18456e+06   -4.67820e+06   -4.46791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13449e+02   -2.11006e+02   -5.82489e+01    5.20917e-06

           Step           Time
       11455000    22910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14816e+04    6.04986e+04    4.10854e+04    3.75301e+03   -9.47000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81644e+04    3.78105e+05    9.51263e+05   -5.82481e+04   -7.31046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09503e+04   -5.86287e+06    1.18429e+06   -4.67858e+06   -4.46787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.11738e+02    8.96768e+01    5.31428e-06

Writing checkpoint, step 11458500 at Tue Sep 10 15:05:50 2024


           Step           Time
       11460000    22920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12898e+04    6.03855e+04    4.13962e+04    3.92966e+03   -9.64067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83129e+04    3.78513e+05    9.49174e+05   -5.81485e+04   -7.30366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10869e+04   -5.85736e+06    1.18143e+06   -4.67593e+06   -4.46777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12622e+02   -2.11015e+02    6.22342e+01    5.20260e-06

           Step           Time
       11465000    22930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14233e+04    5.98412e+04    4.10456e+04    3.62175e+03   -9.71705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83212e+04    3.77721e+05    9.48830e+05   -5.82222e+04   -7.30985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10312e+04   -5.86595e+06    1.18039e+06   -4.68556e+06   -4.46767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12345e+02   -2.11550e+02    1.81438e+00    5.15947e-06

           Step           Time
       11470000    22940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13684e+04    6.02251e+04    4.15036e+04    3.72382e+03   -9.51599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83988e+04    3.77363e+05    9.46276e+05   -5.80903e+04   -7.30002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14216e+04   -5.85735e+06    1.18228e+06   -4.67506e+06   -4.46763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.10593e+02   -8.10608e+00    5.14393e-06

           Step           Time
       11475000    22950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16339e+04    6.07746e+04    4.11773e+04    3.69504e+03   -9.48209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80361e+04    3.77509e+05    9.49833e+05   -5.81834e+04   -7.30597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10000e+04   -5.85998e+06    1.18302e+06   -4.67695e+06   -4.46750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13043e+02   -2.11268e+02    4.23644e+00    5.13854e-06

Writing checkpoint, step 11478200 at Tue Sep 10 15:20:36 2024


           Step           Time
       11480000    22960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19186e+04    5.98521e+04    4.11249e+04    3.66080e+03   -9.27462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81220e+04    3.78547e+05    9.47699e+05   -5.81451e+04   -7.30810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10794e+04   -5.86351e+06    1.18080e+06   -4.68272e+06   -4.46737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12453e+02   -2.10990e+02   -2.04707e+01    5.22071e-06

           Step           Time
       11485000    22970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18782e+04    6.07370e+04    4.08964e+04    3.69188e+03   -9.54735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82009e+04    3.78231e+05    9.51273e+05   -5.81647e+04   -7.30583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06354e+04   -5.85799e+06    1.18170e+06   -4.67629e+06   -4.46725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12693e+02   -2.11132e+02    7.16958e+01    5.19138e-06

           Step           Time
       11490000    22980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19457e+04    6.09021e+04    4.11441e+04    3.59687e+03   -9.55099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80700e+04    3.77653e+05    9.45507e+05   -5.81303e+04   -7.30124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13460e+04   -5.85875e+06    1.18563e+06   -4.67312e+06   -4.46722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13734e+02   -2.10883e+02   -3.28522e+01    5.14099e-06

           Step           Time
       11495000    22990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14378e+04    6.08212e+04    4.08497e+04    3.62705e+03   -9.53432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81415e+04    3.78090e+05    9.47865e+05   -5.81352e+04   -7.30680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13736e+04   -5.86227e+06    1.18132e+06   -4.68095e+06   -4.46705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12591e+02   -2.10919e+02   -3.20434e+01    5.07998e-06

           Step           Time
       11500000    23000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17426e+04    6.11095e+04    4.12114e+04    3.85527e+03   -9.70039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83979e+04    3.77422e+05    9.45724e+05   -5.81427e+04   -7.30237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14198e+04   -5.85933e+06    1.18151e+06   -4.67782e+06   -4.46703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12642e+02   -2.10973e+02   -9.85627e+00    5.21563e-06

           Step           Time
       11505000    23010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17207e+04    6.01634e+04    4.11185e+04    3.56528e+03   -9.40879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80659e+04    3.78362e+05    9.53492e+05   -5.81908e+04   -7.31401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10214e+04   -5.86410e+06    1.18197e+06   -4.68214e+06   -4.46700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12763e+02   -2.11322e+02    3.53200e+01    5.08861e-06

           Step           Time
       11510000    23020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15376e+04    6.00096e+04    4.10577e+04    3.58174e+03   -9.60234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82966e+04    3.78396e+05    9.46454e+05   -5.81094e+04   -7.30245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09547e+04   -5.85988e+06    1.18487e+06   -4.67501e+06   -4.46697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13531e+02   -2.10732e+02   -1.52003e+01    5.14445e-06

           Step           Time
       11515000    23030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14688e+04    6.08431e+04    4.11295e+04    3.69506e+03   -9.58664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82719e+04    3.78219e+05    9.50858e+05   -5.82240e+04   -7.31076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11268e+04   -5.86296e+06    1.18828e+06   -4.67468e+06   -4.46687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14434e+02   -2.11563e+02    6.91640e+01    5.23883e-06

           Step           Time
       11520000    23040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16225e+04    5.99654e+04    4.09954e+04    3.71397e+03   -9.52850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83956e+04    3.78816e+05    9.50138e+05   -5.81391e+04   -7.31028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08817e+04   -5.86342e+06    1.18472e+06   -4.67869e+06   -4.46671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13493e+02   -2.10946e+02    1.02723e+01    5.15650e-06

           Step           Time
       11525000    23050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19137e+04    5.94410e+04    4.09170e+04    3.62334e+03   -9.38215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84626e+04    3.78382e+05    9.44877e+05   -5.80983e+04   -7.30233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14467e+04   -5.86075e+06    1.18079e+06   -4.67996e+06   -4.46665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12451e+02   -2.10651e+02   -5.11077e+01    5.20645e-06

           Step           Time
       11530000    23060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17443e+04    6.00247e+04    4.12935e+04    3.56435e+03   -9.61806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83563e+04    3.78884e+05    9.49529e+05   -5.82155e+04   -7.30734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12096e+04   -5.86056e+06    1.18083e+06   -4.67974e+06   -4.46650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12462e+02   -2.11501e+02    6.66144e+01    5.19927e-06

           Step           Time
       11535000    23070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18643e+04    6.02386e+04    4.11603e+04    3.65760e+03   -9.72740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84558e+04    3.78592e+05    9.52882e+05   -5.81776e+04   -7.31064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10841e+04   -5.86061e+06    1.18419e+06   -4.67642e+06   -4.46638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13352e+02   -2.11226e+02    9.93850e+01    5.10012e-06

           Step           Time
       11540000    23080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12667e+04    5.99541e+04    4.12237e+04    3.72610e+03   -9.61819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83040e+04    3.77755e+05    9.43280e+05   -5.81541e+04   -7.29928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08912e+04   -5.86065e+06    1.18015e+06   -4.68050e+06   -4.46641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12283e+02   -2.11055e+02   -4.61718e+01    5.18197e-06

           Step           Time
       11545000    23090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18736e+04    6.04942e+04    4.12720e+04    3.60311e+03   -9.59329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80165e+04    3.78470e+05    9.50697e+05   -5.81646e+04   -7.31086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07873e+04   -5.86341e+06    1.18248e+06   -4.68093e+06   -4.46630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.11132e+02    2.06029e+01    5.13438e-06

           Step           Time
       11550000    23100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18469e+04    6.04146e+04    4.11436e+04    3.71928e+03   -9.75558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83394e+04    3.78336e+05    9.45504e+05   -5.80886e+04   -7.30279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13301e+04   -5.86000e+06    1.18251e+06   -4.67748e+06   -4.46622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12908e+02   -2.10581e+02   -4.20989e+01    5.25793e-06

           Step           Time
       11555000    23110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20123e+04    5.98959e+04    4.10966e+04    3.69870e+03   -9.57941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81313e+04    3.78102e+05    9.53737e+05   -5.81957e+04   -7.31408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08044e+04   -5.86438e+06    1.18215e+06   -4.68223e+06   -4.46617e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12813e+02   -2.11357e+02    3.46622e+01    5.29916e-06

           Step           Time
       11560000    23120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20072e+04    5.96597e+04    4.12590e+04    3.65659e+03   -9.64588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81803e+04    3.79324e+05    9.46655e+05   -5.81872e+04   -7.29999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10554e+04   -5.85603e+06    1.18245e+06   -4.67358e+06   -4.46607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12890e+02   -2.11296e+02    3.71203e+00    5.30962e-06

           Step           Time
       11565000    23130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16416e+04    5.97358e+04    4.10831e+04    3.53399e+03   -9.60305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81502e+04    3.79116e+05    9.48923e+05   -5.82442e+04   -7.31005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14018e+04   -5.86431e+06    1.18290e+06   -4.68141e+06   -4.46593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.11709e+02    3.76310e+01    5.22809e-06

           Step           Time
       11570000    23140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18297e+04    6.03382e+04    4.09556e+04    3.73506e+03   -9.42357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82328e+04    3.77968e+05    9.45722e+05   -5.81498e+04   -7.30113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11806e+04   -5.85874e+06    1.18424e+06   -4.67450e+06   -4.46587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13366e+02   -2.11025e+02    1.01819e+01    5.08036e-06

           Step           Time
       11575000    23150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12572e+04    6.00817e+04    4.10126e+04    3.65634e+03   -9.42771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82885e+04    3.78500e+05    9.40666e+05   -5.81026e+04   -7.29444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11295e+04   -5.85738e+06    1.17891e+06   -4.67847e+06   -4.46583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11956e+02   -2.10682e+02   -5.96818e+01    5.23360e-06

Writing checkpoint, step 11579900 at Tue Sep 10 15:35:36 2024


           Step           Time
       11580000    23160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14735e+04    6.05399e+04    4.11493e+04    3.74439e+03   -9.49665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84803e+04    3.79249e+05    9.46782e+05   -5.81053e+04   -7.30368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11549e+04   -5.85871e+06    1.18540e+06   -4.67330e+06   -4.46571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13673e+02   -2.10702e+02    4.06271e+01    5.17479e-06

           Step           Time
       11585000    23170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19591e+04    6.01538e+04    4.11137e+04    3.73467e+03   -9.42903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83206e+04    3.78757e+05    9.47719e+05   -5.82182e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11055e+04   -5.86019e+06    1.18394e+06   -4.67624e+06   -4.46564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13286e+02   -2.11520e+02    4.15100e+01    5.18348e-06

           Step           Time
       11590000    23180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16214e+04    6.02399e+04    4.09121e+04    3.69713e+03   -9.54525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83588e+04    3.78981e+05    9.50589e+05   -5.81522e+04   -7.31339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13732e+04   -5.86532e+06    1.18317e+06   -4.68215e+06   -4.46556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13081e+02   -2.11041e+02    6.25919e+01    5.20781e-06

           Step           Time
       11595000    23190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12066e+04    6.01144e+04    4.08065e+04    3.68238e+03   -9.50065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83727e+04    3.78445e+05    9.50217e+05   -5.81274e+04   -7.31006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09861e+04   -5.86385e+06    1.18090e+06   -4.68296e+06   -4.46548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12480e+02   -2.10862e+02    3.97981e+01    5.22153e-06

           Step           Time
       11600000    23200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18064e+04    5.98714e+04    4.10477e+04    3.54590e+03   -9.40962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81645e+04    3.79264e+05    9.42611e+05   -5.81651e+04   -7.29776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09783e+04   -5.85805e+06    1.18670e+06   -4.67135e+06   -4.46548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14014e+02   -2.11135e+02    1.67498e+00    5.17017e-06

           Step           Time
       11605000    23210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14575e+04    5.99909e+04    4.13218e+04    3.67955e+03   -9.45844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82770e+04    3.78597e+05    9.47826e+05   -5.81379e+04   -7.30615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10784e+04   -5.86152e+06    1.18376e+06   -4.67776e+06   -4.46536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13237e+02   -2.10938e+02   -1.66397e+01    5.20048e-06

           Step           Time
       11610000    23220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17696e+04    6.02020e+04    4.11565e+04    3.69544e+03   -9.53066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80674e+04    3.77649e+05    9.48721e+05   -5.81197e+04   -7.30522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08686e+04   -5.86074e+06    1.18210e+06   -4.67864e+06   -4.46521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.10806e+02   -2.64876e+01    5.23225e-06

           Step           Time
       11615000    23230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18923e+04    5.96919e+04    4.12805e+04    3.67843e+03   -9.49808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81680e+04    3.77676e+05    9.48178e+05   -5.81356e+04   -7.30578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10540e+04   -5.86180e+06    1.18098e+06   -4.68082e+06   -4.46514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12502e+02   -2.10921e+02   -2.99332e+01    5.19392e-06

           Step           Time
       11620000    23240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17434e+04    5.96807e+04    4.10226e+04    3.72603e+03   -9.44486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81666e+04    3.78580e+05    9.47307e+05   -5.80927e+04   -7.30638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10611e+04   -5.86263e+06    1.18336e+06   -4.67927e+06   -4.46498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.10611e+02   -1.78607e+01    5.27392e-06

           Step           Time
       11625000    23250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15708e+04    6.04706e+04    4.10794e+04    3.73345e+03   -9.50969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82298e+04    3.78613e+05    9.50904e+05   -5.81439e+04   -7.30713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10568e+04   -5.85913e+06    1.18358e+06   -4.67555e+06   -4.46496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13190e+02   -2.10982e+02    5.92797e+01    5.11767e-06

           Step           Time
       11630000    23260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19021e+04    5.95338e+04    4.09387e+04    3.68837e+03   -9.41115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82023e+04    3.77902e+05    9.46663e+05   -5.81184e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09728e+04   -5.86034e+06    1.17885e+06   -4.68149e+06   -4.46479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11938e+02   -2.10796e+02   -2.22472e+00    5.19635e-06

Writing checkpoint, step 11631500 at Tue Sep 10 15:50:34 2024


           Step           Time
       11635000    23270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14447e+04    5.96767e+04    4.08943e+04    3.69210e+03   -9.55521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83898e+04    3.78459e+05    9.54153e+05   -5.81374e+04   -7.31071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10818e+04   -5.86061e+06    1.18255e+06   -4.67805e+06   -4.46473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12919e+02   -2.10934e+02    8.71388e+01    5.18227e-06

           Step           Time
       11640000    23280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13493e+04    6.06827e+04    4.09499e+04    3.71620e+03   -9.58385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82759e+04    3.78094e+05    9.50563e+05   -5.81289e+04   -7.30793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09596e+04   -5.86106e+06    1.18136e+06   -4.67969e+06   -4.46460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.10873e+02    5.68626e+01    5.22612e-06

           Step           Time
       11645000    23290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16450e+04    6.02077e+04    4.12493e+04    3.79957e+03   -9.32685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81871e+04    3.78282e+05    9.50141e+05   -5.81910e+04   -7.31032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08050e+04   -5.86352e+06    1.18158e+06   -4.68194e+06   -4.46455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12662e+02   -2.11323e+02    3.95168e+01    5.22325e-06

           Step           Time
       11650000    23300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14815e+04    5.99502e+04    4.12113e+04    3.69091e+03   -9.50987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82147e+04    3.78394e+05    9.49614e+05   -5.82098e+04   -7.31381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06425e+04   -5.86833e+06    1.18012e+06   -4.68821e+06   -4.46450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12274e+02   -2.11459e+02    8.83222e+00    5.17672e-06

           Step           Time
       11655000    23310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14234e+04    5.97875e+04    4.09753e+04    3.65500e+03   -9.43938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81976e+04    3.78847e+05    9.46705e+05   -5.82117e+04   -7.30720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08365e+04   -5.86442e+06    1.17992e+06   -4.68450e+06   -4.46435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12221e+02   -2.11473e+02   -1.86718e+01    5.23236e-06

           Step           Time
       11660000    23320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15357e+04    6.07629e+04    4.13605e+04    3.63566e+03   -9.58115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83504e+04    3.77261e+05    9.47226e+05   -5.81321e+04   -7.30322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13190e+04   -5.85948e+06    1.18215e+06   -4.67733e+06   -4.46425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12811e+02   -2.10896e+02    2.40153e+01    5.20610e-06

           Step           Time
       11665000    23330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18633e+04    6.00444e+04    4.10540e+04    3.48749e+03   -9.58821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83702e+04    3.78053e+05    9.48650e+05   -5.81032e+04   -7.30610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08528e+04   -5.86142e+06    1.17962e+06   -4.68180e+06   -4.46416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12143e+02   -2.10686e+02    2.38402e+00    5.25688e-06

           Step           Time
       11670000    23340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15613e+04    6.01988e+04    4.08300e+04    3.59960e+03   -9.49879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82383e+04    3.78864e+05    9.46440e+05   -5.81826e+04   -7.30566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10472e+04   -5.86257e+06    1.18634e+06   -4.67623e+06   -4.46411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13921e+02   -2.11262e+02    2.39136e+00    5.16143e-06

           Step           Time
       11675000    23350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20329e+04    6.01215e+04    4.13004e+04    3.63514e+03   -9.41386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81005e+04    3.77837e+05    9.49102e+05   -5.81599e+04   -7.30590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10185e+04   -5.86032e+06    1.18037e+06   -4.67995e+06   -4.46399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12341e+02   -2.11098e+02   -1.21715e+01    5.16374e-06

           Step           Time
       11680000    23360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11599e+04    6.04757e+04    4.11417e+04    3.76991e+03   -9.57912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82204e+04    3.78065e+05    9.51116e+05   -5.81848e+04   -7.30892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07559e+04   -5.86198e+06    1.18351e+06   -4.67847e+06   -4.46402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13172e+02   -2.11278e+02    7.73547e+01    5.17058e-06

           Step           Time
       11685000    23370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14704e+04    6.00264e+04    4.11660e+04    3.56683e+03   -9.48490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84545e+04    3.77886e+05    9.52479e+05   -5.81475e+04   -7.30746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07749e+04   -5.85927e+06    1.18234e+06   -4.67693e+06   -4.46386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12861e+02   -2.11008e+02    7.62242e+01    5.28056e-06

           Step           Time
       11690000    23380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18601e+04    5.99754e+04    4.10873e+04    3.78831e+03   -9.68800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82522e+04    3.79030e+05    9.51098e+05   -5.81830e+04   -7.30877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09305e+04   -5.86062e+06    1.18343e+06   -4.67720e+06   -4.46379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13150e+02   -2.11265e+02    5.69540e+01    5.22127e-06

           Step           Time
       11695000    23390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18283e+04    5.96321e+04    4.09390e+04    3.68294e+03   -9.51702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86268e+04    3.77483e+05    9.43393e+05   -5.81441e+04   -7.30199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08956e+04   -5.86317e+06    1.18116e+06   -4.68201e+06   -4.46368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12551e+02   -2.10983e+02   -4.23066e+01    5.14681e-06

Writing checkpoint, step 11699900 at Tue Sep 10 16:05:33 2024


           Step           Time
       11700000    23400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17261e+04    6.02352e+04    4.10119e+04    3.69398e+03   -9.55019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81870e+04    3.77091e+05    9.44991e+05   -5.80937e+04   -7.30181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10226e+04   -5.86149e+06    1.18296e+06   -4.67853e+06   -4.46365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13027e+02   -2.10618e+02   -6.48544e+01    5.17587e-06

           Step           Time
       11705000    23410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16533e+04    6.02299e+04    4.09450e+04    3.82442e+03   -9.47485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82027e+04    3.77675e+05    9.46456e+05   -5.81384e+04   -7.29974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14701e+04   -5.85690e+06    1.18204e+06   -4.67486e+06   -4.46350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12783e+02   -2.10941e+02    3.80676e+00    5.16611e-06

           Step           Time
       11710000    23420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17645e+04    5.99939e+04    4.13730e+04    3.72492e+03   -9.50498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83307e+04    3.77881e+05    9.44754e+05   -5.81287e+04   -7.30166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10972e+04   -5.86037e+06    1.18087e+06   -4.67950e+06   -4.46345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12474e+02   -2.10871e+02   -4.00716e+01    5.27051e-06

           Step           Time
       11715000    23430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18535e+04    6.01535e+04    4.11614e+04    3.64225e+03   -9.69094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83335e+04    3.77818e+05    9.47613e+05   -5.81871e+04   -7.30514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12481e+04   -5.86120e+06    1.18435e+06   -4.67685e+06   -4.46337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.11295e+02    1.58771e+01    5.28717e-06

           Step           Time
       11720000    23440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17346e+04    6.07250e+04    4.12333e+04    3.74616e+03   -9.55742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83242e+04    3.77573e+05    9.50827e+05   -5.80951e+04   -7.30734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12647e+04   -5.85957e+06    1.18636e+06   -4.67320e+06   -4.46330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13927e+02   -2.10628e+02    5.88611e+01    5.27340e-06

           Step           Time
       11725000    23450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15015e+04    6.02126e+04    4.10952e+04    3.63341e+03   -9.68412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82851e+04    3.77957e+05    9.48149e+05   -5.81350e+04   -7.30654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09216e+04   -5.86261e+06    1.18098e+06   -4.68163e+06   -4.46320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12501e+02   -2.10917e+02    2.58774e+01    5.20680e-06

           Step           Time
       11730000    23460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18556e+04    6.04393e+04    4.07528e+04    3.70614e+03   -9.48458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81540e+04    3.77147e+05    9.51344e+05   -5.81633e+04   -7.31259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08015e+04   -5.86604e+06    1.18269e+06   -4.68335e+06   -4.46306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.11122e+02    4.53612e+00    5.16386e-06

           Step           Time
       11735000    23470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17029e+04    6.01228e+04    4.13789e+04    3.88953e+03   -9.56940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82286e+04    3.78111e+05    9.45436e+05   -5.81894e+04   -7.30155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12616e+04   -5.85918e+06    1.18414e+06   -4.67504e+06   -4.46312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13338e+02   -2.11311e+02   -3.85430e+01    5.16937e-06

           Step           Time
       11740000    23480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14578e+04    6.08328e+04    4.10071e+04    3.56785e+03   -9.61062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82927e+04    3.77996e+05    9.46179e+05   -5.81043e+04   -7.30109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10734e+04   -5.85840e+06    1.18200e+06   -4.67640e+06   -4.46292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12773e+02   -2.10695e+02    9.54360e+00    5.18622e-06

           Step           Time
       11745000    23490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16722e+04    6.03628e+04    4.11619e+04    3.63232e+03   -9.54334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.87002e+04    3.78266e+05    9.46962e+05   -5.82458e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08472e+04   -5.86035e+06    1.18373e+06   -4.67662e+06   -4.46288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13229e+02   -2.11721e+02    3.68623e+01    5.15956e-06

           Step           Time
       11750000    23500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12843e+04    6.02295e+04    4.12635e+04    3.58311e+03   -9.51925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85968e+04    3.78896e+05    9.48137e+05   -5.81870e+04   -7.30229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10509e+04   -5.85696e+06    1.18059e+06   -4.67636e+06   -4.46280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12400e+02   -2.11294e+02    7.00095e+01    5.13027e-06

           Step           Time
       11755000    23510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18301e+04    6.00171e+04    4.08877e+04    3.62426e+03   -9.55035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80785e+04    3.78439e+05    9.50282e+05   -5.81285e+04   -7.30763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09285e+04   -5.86122e+06    1.18249e+06   -4.67872e+06   -4.46267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12903e+02   -2.10870e+02    1.16532e+01    5.18247e-06

           Step           Time
       11760000    23520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13755e+04    5.99610e+04    4.14938e+04    3.70821e+03   -9.65030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83894e+04    3.78020e+05    9.47225e+05   -5.81137e+04   -7.30440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12200e+04   -5.86077e+06    1.18418e+06   -4.67659e+06   -4.46265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.10763e+02    1.45858e+01    5.26597e-06

           Step           Time
       11765000    23530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17547e+04    5.95662e+04    4.12948e+04    3.66335e+03   -9.62136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83977e+04    3.79808e+05    9.49007e+05   -5.81809e+04   -7.30730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11473e+04   -5.86047e+06    1.18265e+06   -4.67782e+06   -4.46256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12943e+02   -2.11250e+02    3.65550e+01    5.18031e-06

           Step           Time
       11770000    23540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16088e+04    6.02339e+04    4.10792e+04    3.78029e+03   -9.48553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85856e+04    3.78540e+05    9.42961e+05   -5.80934e+04   -7.29506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10171e+04   -5.85483e+06    1.18328e+06   -4.67155e+06   -4.46246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13112e+02   -2.10616e+02   -2.64628e+01    5.27349e-06

           Step           Time
       11775000    23550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18568e+04    5.98088e+04    4.13157e+04    3.68577e+03   -9.54102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84765e+04    3.78457e+05    9.52804e+05   -5.81647e+04   -7.31010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11648e+04   -5.86023e+06    1.18426e+06   -4.67597e+06   -4.46235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13370e+02   -2.11132e+02    1.01281e+02    5.29507e-06

           Step           Time
       11780000    23560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18226e+04    6.00468e+04    4.09279e+04    3.59168e+03   -9.55982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83905e+04    3.79015e+05    9.47050e+05   -5.82341e+04   -7.30446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07680e+04   -5.86064e+06    1.18422e+06   -4.67641e+06   -4.46229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13360e+02   -2.11636e+02    1.25251e+01    5.26577e-06

           Step           Time
       11785000    23570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17879e+04    6.01325e+04    4.15609e+04    3.68517e+03   -9.62136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83108e+04    3.78906e+05    9.45493e+05   -5.82034e+04   -7.30025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11045e+04   -5.85709e+06    1.17789e+06   -4.67920e+06   -4.46217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11685e+02   -2.11413e+02    8.81667e+00    5.20173e-06

           Step           Time
       11790000    23580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15534e+04    6.00612e+04    4.10973e+04    3.72813e+03   -9.63303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84079e+04    3.79012e+05    9.49282e+05   -5.81232e+04   -7.30591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10933e+04   -5.85943e+06    1.18222e+06   -4.67721e+06   -4.46214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12831e+02   -2.10832e+02    1.42799e+01    5.21191e-06

           Step           Time
       11795000    23590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13771e+04    6.12721e+04    4.11198e+04    3.70442e+03   -9.44782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83946e+04    3.78192e+05    9.48179e+05   -5.81247e+04   -7.29986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11823e+04   -5.85401e+06    1.18308e+06   -4.67093e+06   -4.46197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.10842e+02    3.47058e+01    5.26146e-06

           Step           Time
       11800000    23600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21391e+04    6.00521e+04    4.11454e+04    3.64479e+03   -9.76322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80880e+04    3.77888e+05    9.43077e+05   -5.81582e+04   -7.30140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09395e+04   -5.86235e+06    1.17976e+06   -4.68259e+06   -4.46188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12179e+02   -2.11085e+02   -6.99857e+01    5.20325e-06

           Step           Time
       11805000    23610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16554e+04    6.02022e+04    4.10579e+04    3.78957e+03   -9.63328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86095e+04    3.78931e+05    9.46077e+05   -5.80795e+04   -7.29890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14095e+04   -5.85488e+06    1.18737e+06   -4.66751e+06   -4.46189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14193e+02   -2.10515e+02    1.23998e+00    5.21804e-06

           Step           Time
       11810000    23620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19194e+04    5.98639e+04    4.11992e+04    3.63529e+03   -9.58217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82502e+04    3.78319e+05    9.41355e+05   -5.81105e+04   -7.29369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15282e+04   -5.85532e+06    1.18262e+06   -4.67270e+06   -4.46177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.10739e+02   -4.77915e+01    5.21647e-06

           Step           Time
       11815000    23630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22371e+04    6.09970e+04    4.08567e+04    3.58110e+03   -9.49549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81979e+04    3.77413e+05    9.46956e+05   -5.81553e+04   -7.29924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09856e+04   -5.85567e+06    1.17956e+06   -4.67611e+06   -4.46160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12127e+02   -2.11064e+02   -1.03090e+00    5.14424e-06

           Step           Time
       11820000    23640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19273e+04    6.04344e+04    4.10694e+04    3.72640e+03   -9.53398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81385e+04    3.78106e+05    9.47612e+05   -5.82440e+04   -7.30534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08696e+04   -5.86124e+06    1.18223e+06   -4.67901e+06   -4.46157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12832e+02   -2.11707e+02    4.32836e+01    5.16243e-06

           Step           Time
       11825000    23650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14428e+04    6.03302e+04    4.13158e+04    3.69227e+03   -9.61183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81833e+04    3.78833e+05    9.45987e+05   -5.81104e+04   -7.29798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14008e+04   -5.85451e+06    1.18221e+06   -4.67230e+06   -4.46151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12828e+02   -2.10739e+02    1.13929e+01    5.19881e-06

           Step           Time
       11830000    23660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13471e+04    6.00509e+04    4.13736e+04    3.66215e+03   -9.67800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80730e+04    3.78923e+05    9.45809e+05   -5.81394e+04   -7.30455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08556e+04   -5.86227e+06    1.18111e+06   -4.68116e+06   -4.46136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12536e+02   -2.10949e+02   -2.42566e+01    5.14236e-06

           Step           Time
       11835000    23670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17330e+04    5.96214e+04    4.10640e+04    3.63873e+03   -9.62594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81569e+04    3.78086e+05    9.47964e+05   -5.82059e+04   -7.30824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07538e+04   -5.86505e+06    1.18160e+06   -4.68345e+06   -4.46136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.11431e+02   -1.58105e+01    5.29875e-06

           Step           Time
       11840000    23680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15495e+04    6.10723e+04    4.13093e+04    3.72871e+03   -9.72163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81890e+04    3.78422e+05    9.48718e+05   -5.81870e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12676e+04   -5.85883e+06    1.18288e+06   -4.67595e+06   -4.46111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13006e+02   -2.11294e+02    8.24273e+00    5.25050e-06

           Step           Time
       11845000    23690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13328e+04    5.96131e+04    4.09781e+04    3.80549e+03   -9.36726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83893e+04    3.79017e+05    9.44692e+05   -5.81669e+04   -7.30211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10459e+04   -5.86077e+06    1.18058e+06   -4.68020e+06   -4.46111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.11149e+02    2.03223e+00    5.23267e-06

           Step           Time
       11850000    23700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16043e+04    6.02885e+04    4.14656e+04    3.74118e+03   -9.66967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81100e+04    3.79426e+05    9.49374e+05   -5.81812e+04   -7.30575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10296e+04   -5.85856e+06    1.18278e+06   -4.67578e+06   -4.46101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12980e+02   -2.11252e+02    5.45431e+01    5.28441e-06

           Step           Time
       11855000    23710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15726e+04    6.00607e+04    4.12993e+04    3.80068e+03   -9.63981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82673e+04    3.78902e+05    9.45928e+05   -5.81061e+04   -7.30294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11651e+04   -5.85969e+06    1.18349e+06   -4.67620e+06   -4.46094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13167e+02   -2.10708e+02   -4.83680e+00    5.32085e-06

           Step           Time
       11860000    23720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15624e+04    6.08730e+04    4.11833e+04    3.69550e+03   -9.84579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81904e+04    3.78542e+05    9.48606e+05   -5.81283e+04   -7.30483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.17280e+04   -5.85842e+06    1.18125e+06   -4.67717e+06   -4.46072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12574e+02   -2.10868e+02    1.08218e+01    5.25881e-06

           Step           Time
       11865000    23730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18413e+04    5.99218e+04    4.12010e+04    3.68216e+03   -9.39237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82490e+04    3.78790e+05    9.49461e+05   -5.82377e+04   -7.30867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10081e+04   -5.86214e+06    1.18412e+06   -4.67802e+06   -4.46074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13334e+02   -2.11662e+02    4.75931e+01    5.22937e-06

Writing checkpoint, step 11868500 at Tue Sep 10 16:20:34 2024


           Step           Time
       11870000    23740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12442e+04    6.04523e+04    4.11154e+04    3.66013e+03   -9.31076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84615e+04    3.78414e+05    9.45305e+05   -5.81284e+04   -7.30312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11746e+04   -5.86074e+06    1.18443e+06   -4.67630e+06   -4.46068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.10870e+02    1.18155e+00    5.23748e-06

           Step           Time
       11875000    23750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20745e+04    6.04150e+04    4.13801e+04    3.53407e+03   -9.66920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83110e+04    3.77914e+05    9.44560e+05   -5.81180e+04   -7.30093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08756e+04   -5.85965e+06    1.18255e+06   -4.67710e+06   -4.46055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.10794e+02   -4.49336e+01    5.17796e-06

           Step           Time
       11880000    23760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13072e+04    6.00201e+04    4.12548e+04    3.77233e+03   -9.45576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84617e+04    3.78881e+05    9.51277e+05   -5.81910e+04   -7.30991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08072e+04   -5.86178e+06    1.18003e+06   -4.68175e+06   -4.46039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12251e+02   -2.11323e+02    1.07147e+02    5.24765e-06

           Step           Time
       11885000    23770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14887e+04    6.02102e+04    4.11026e+04    3.82810e+03   -9.65596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82881e+04    3.79328e+05    9.46479e+05   -5.81543e+04   -7.30326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13126e+04   -5.85903e+06    1.18352e+06   -4.67551e+06   -4.46027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13175e+02   -2.11057e+02    1.49834e+00    5.28627e-06

           Step           Time
       11890000    23780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14342e+04    6.02951e+04    4.10223e+04    3.66577e+03   -9.51220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81940e+04    3.78372e+05    9.44544e+05   -5.81045e+04   -7.29681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14970e+04   -5.85541e+06    1.18228e+06   -4.67313e+06   -4.46023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.10696e+02   -3.17279e-01    5.19810e-06

           Step           Time
       11895000    23790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17142e+04    6.05615e+04    4.09949e+04    3.72478e+03   -9.40376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82553e+04    3.78776e+05    9.46361e+05   -5.80969e+04   -7.30415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09424e+04   -5.86032e+06    1.18347e+06   -4.67686e+06   -4.46012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13160e+02   -2.10641e+02   -3.86493e+01    5.31613e-06

           Step           Time
       11900000    23800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20535e+04    5.98136e+04    4.11638e+04    3.74707e+03   -9.63285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78572e+04    3.79221e+05    9.46441e+05   -5.81764e+04   -7.30582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09333e+04   -5.86240e+06    1.18173e+06   -4.68067e+06   -4.46001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12701e+02   -2.11217e+02   -1.85352e+01    5.21887e-06

           Step           Time
       11905000    23810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20499e+04    5.94246e+04    4.06535e+04    3.58903e+03   -9.58984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82689e+04    3.78622e+05    9.51488e+05   -5.81041e+04   -7.30698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12492e+04   -5.85933e+06    1.18557e+06   -4.67377e+06   -4.46002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13716e+02   -2.10693e+02    4.45398e+01    5.28061e-06

           Step           Time
       11910000    23820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15503e+04    5.93793e+04    4.08432e+04    3.61836e+03   -9.50990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85376e+04    3.78791e+05    9.48542e+05   -5.82088e+04   -7.31142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09258e+04   -5.86695e+06    1.18236e+06   -4.68459e+06   -4.45990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.11452e+02    5.10243e+01    5.24074e-06

           Step           Time
       11915000    23830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18778e+04    6.06411e+04    4.11051e+04    3.63613e+03   -9.66283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81765e+04    3.78103e+05    9.49986e+05   -5.81706e+04   -7.30627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12023e+04   -5.85937e+06    1.18739e+06   -4.67198e+06   -4.45986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14198e+02   -2.11175e+02    5.57571e+00    5.34911e-06

           Step           Time
       11920000    23840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18766e+04    6.01302e+04    4.14298e+04    3.89472e+03   -9.57950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82231e+04    3.77520e+05    9.43186e+05   -5.81732e+04   -7.29933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10018e+04   -5.85982e+06    1.18578e+06   -4.67405e+06   -4.45975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13772e+02   -2.11194e+02   -1.31749e+01    5.17079e-06

           Step           Time
       11925000    23850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15653e+04    5.99117e+04    4.12015e+04    3.65299e+03   -9.60690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85052e+04    3.78561e+05    9.46861e+05   -5.81904e+04   -7.30490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09591e+04   -5.86148e+06    1.18270e+06   -4.67878e+06   -4.45963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12956e+02   -2.11318e+02    5.62097e+01    5.35981e-06

           Step           Time
       11930000    23860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17316e+04    6.03272e+04    4.15625e+04    3.89693e+03   -9.60973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81596e+04    3.78988e+05    9.45797e+05   -5.82077e+04   -7.30482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10311e+04   -5.86115e+06    1.18556e+06   -4.67559e+06   -4.45951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13713e+02   -2.11444e+02   -1.90941e+01    5.13050e-06

           Step           Time
       11935000    23870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15162e+04    6.01433e+04    4.12476e+04    3.59473e+03   -9.42502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82093e+04    3.78828e+05    9.44451e+05   -5.81307e+04   -7.29644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11729e+04   -5.85483e+06    1.18502e+06   -4.66981e+06   -4.45951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13571e+02   -2.10886e+02   -4.59125e+00    5.27045e-06

           Step           Time
       11940000    23880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18987e+04    5.97415e+04    4.12687e+04    3.60934e+03   -9.61275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82772e+04    3.78975e+05    9.46222e+05   -5.81659e+04   -7.30756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09068e+04   -5.86444e+06    1.18355e+06   -4.68089e+06   -4.45935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.11141e+02   -3.61723e+01    5.26559e-06

           Step           Time
       11945000    23890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13775e+04    5.99770e+04    4.11716e+04    3.54938e+03   -9.66595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83533e+04    3.78945e+05    9.46002e+05   -5.81510e+04   -7.30132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08290e+04   -5.85893e+06    1.17967e+06   -4.67925e+06   -4.45929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12157e+02   -2.11033e+02   -1.64482e+01    5.21309e-06

           Step           Time
       11950000    23900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23447e+04    6.05036e+04    4.10092e+04    3.74301e+03   -9.61810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81451e+04    3.77712e+05    9.49877e+05   -5.81230e+04   -7.30963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08732e+04   -5.86316e+06    1.18392e+06   -4.67924e+06   -4.45915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13280e+02   -2.10830e+02   -1.46016e+01    5.21634e-06

           Step           Time
       11955000    23910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17673e+04    6.03339e+04    4.14480e+04    3.71652e+03   -9.66083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80204e+04    3.78054e+05    9.48806e+05   -5.81098e+04   -7.30814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12465e+04   -5.86251e+06    1.18391e+06   -4.67861e+06   -4.45906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13276e+02   -2.10735e+02   -2.88340e+01    5.22829e-06

           Step           Time
       11960000    23920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14215e+04    5.99493e+04    4.11338e+04    3.66000e+03   -9.58813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82056e+04    3.78352e+05    9.53278e+05   -5.81809e+04   -7.31569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10560e+04   -5.86640e+06    1.18172e+06   -4.68468e+06   -4.45901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.11250e+02    5.23466e+01    5.22930e-06

           Step           Time
       11965000    23930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16764e+04    6.00082e+04    4.11639e+04    3.63853e+03   -9.57088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83835e+04    3.78548e+05    9.47948e+05   -5.81229e+04   -7.30267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11467e+04   -5.85785e+06    1.18149e+06   -4.67636e+06   -4.45882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.10829e+02    1.38884e+01    5.34933e-06

           Step           Time
       11970000    23940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17826e+04    6.04851e+04    4.13147e+04    3.65792e+03   -9.55930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82865e+04    3.78222e+05    9.49696e+05   -5.81515e+04   -7.30658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07491e+04   -5.86009e+06    1.18398e+06   -4.67611e+06   -4.45881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13296e+02   -2.11037e+02    3.40796e+01    5.28445e-06

           Step           Time
       11975000    23950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17987e+04    6.03672e+04    4.13663e+04    3.73751e+03   -9.76400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83235e+04    3.77648e+05    9.43450e+05   -5.81810e+04   -7.29833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11653e+04   -5.85842e+06    1.18122e+06   -4.67720e+06   -4.45870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12566e+02   -2.11251e+02   -5.76694e+01    5.19262e-06

           Step           Time
       11980000    23960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12638e+04    6.03388e+04    4.12015e+04    3.76382e+03   -9.55237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84081e+04    3.77664e+05    9.40853e+05   -5.80148e+04   -7.29424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11973e+04   -5.85711e+06    1.18410e+06   -4.67302e+06   -4.45874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13327e+02   -2.10047e+02   -6.95336e+01    5.19559e-06

           Step           Time
       11985000    23970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14827e+04    5.98627e+04    4.08241e+04    3.59921e+03   -9.66880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82457e+04    3.78195e+05    9.51708e+05   -5.81280e+04   -7.31170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12278e+04   -5.86435e+06    1.18399e+06   -4.68036e+06   -4.45859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.10866e+02    2.32273e+01    5.21799e-06

           Step           Time
       11990000    23980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23141e+04    6.06659e+04    4.10972e+04    3.68762e+03   -9.53472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82523e+04    3.78138e+05    9.47155e+05   -5.81331e+04   -7.29759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11449e+04   -5.85281e+06    1.18432e+06   -4.66849e+06   -4.45844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13386e+02   -2.10903e+02    2.74769e+01    5.21099e-06

           Step           Time
       11995000    23990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15149e+04    6.00948e+04    4.11945e+04    3.70865e+03   -9.46454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83704e+04    3.77799e+05    9.45187e+05   -5.81730e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11783e+04   -5.86120e+06    1.18082e+06   -4.68038e+06   -4.45832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12459e+02   -2.11193e+02   -2.20408e+01    5.26791e-06

           Step           Time
       12000000    24000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15953e+04    6.00523e+04    4.14304e+04    3.69881e+03   -9.53831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83741e+04    3.78328e+05    9.46066e+05   -5.81051e+04   -7.30043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09141e+04   -5.85762e+06    1.18149e+06   -4.67612e+06   -4.45824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.10700e+02   -6.94383e+00    5.23433e-06

           Step           Time
       12005000    24010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13913e+04    6.09920e+04    4.12995e+04    3.73255e+03   -9.60099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82726e+04    3.77791e+05    9.44840e+05   -5.81551e+04   -7.30069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09331e+04   -5.85919e+06    1.18324e+06   -4.67595e+06   -4.45821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.11063e+02   -2.82612e+01    5.29519e-06

           Step           Time
       12010000    24020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14738e+04    6.02579e+04    4.12373e+04    3.70774e+03   -9.55439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81055e+04    3.78376e+05    9.48859e+05   -5.81239e+04   -7.30767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11965e+04   -5.86213e+06    1.18433e+06   -4.67780e+06   -4.45811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13390e+02   -2.10837e+02    3.13022e+01    5.31804e-06

           Step           Time
       12015000    24030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15977e+04    5.98852e+04    4.13298e+04    3.70892e+03   -9.62063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85121e+04    3.79122e+05    9.47376e+05   -5.81322e+04   -7.30785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09357e+04   -5.86313e+06    1.17886e+06   -4.68428e+06   -4.45796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11941e+02   -2.10897e+02   -1.54600e+01    5.25496e-06

           Step           Time
       12020000    24040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14504e+04    5.98818e+04    4.12419e+04    3.69632e+03   -9.69574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83455e+04    3.79094e+05    9.45955e+05   -5.80868e+04   -7.30488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10772e+04   -5.86192e+06    1.18253e+06   -4.67940e+06   -4.45795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12911e+02   -2.10568e+02   -8.63814e+00    5.31322e-06

           Step           Time
       12025000    24050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13699e+04    5.99369e+04    4.10180e+04    3.62602e+03   -9.66552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80621e+04    3.79273e+05    9.46558e+05   -5.82022e+04   -7.30229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10896e+04   -5.85923e+06    1.17854e+06   -4.68069e+06   -4.45786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11855e+02   -2.11404e+02    6.41940e+00    5.22203e-06

           Step           Time
       12030000    24060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17621e+04    6.07412e+04    4.13345e+04    3.93522e+03   -9.65480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82344e+04    3.78387e+05    9.45660e+05   -5.81262e+04   -7.29921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10341e+04   -5.85590e+06    1.18711e+06   -4.66880e+06   -4.45777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14123e+02   -2.10853e+02   -5.63645e+00    5.26830e-06

           Step           Time
       12035000    24070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16175e+04    6.01562e+04    4.11290e+04    3.51974e+03   -9.53576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80498e+04    3.78728e+05    9.46572e+05   -5.81077e+04   -7.30505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10183e+04   -5.86190e+06    1.18155e+06   -4.68034e+06   -4.45766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12654e+02   -2.10719e+02   -4.33647e+01    5.24611e-06

Writing checkpoint, step 12036900 at Tue Sep 10 16:35:33 2024


           Step           Time
       12040000    24080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17425e+04    6.00781e+04    4.08131e+04    3.67844e+03   -9.56089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82027e+04    3.79320e+05    9.46849e+05   -5.81384e+04   -7.30484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11784e+04   -5.86068e+06    1.18303e+06   -4.67765e+06   -4.45758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13044e+02   -2.10942e+02   -1.32625e+00    5.31313e-06

           Step           Time
       12045000    24090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20693e+04    6.08248e+04    4.08466e+04    3.51200e+03   -9.53265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80205e+04    3.77798e+05    9.43706e+05   -5.81516e+04   -7.29569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10916e+04   -5.85551e+06    1.18099e+06   -4.67452e+06   -4.45755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12505e+02   -2.11037e+02   -3.04237e+01    5.41262e-06

           Step           Time
       12050000    24100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16799e+04    6.06686e+04    4.10805e+04    3.66134e+03   -9.46896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83413e+04    3.79189e+05    9.47961e+05   -5.81237e+04   -7.30248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10119e+04   -5.85648e+06    1.18327e+06   -4.67321e+06   -4.45741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13109e+02   -2.10835e+02    2.08107e+01    5.31995e-06

           Step           Time
       12055000    24110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16065e+04    6.05458e+04    4.13156e+04    3.76059e+03   -9.76267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84890e+04    3.79551e+05    9.46159e+05   -5.81415e+04   -7.30239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09179e+04   -5.85795e+06    1.18409e+06   -4.67386e+06   -4.45729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13325e+02   -2.10964e+02    1.07264e+01    5.16740e-06

           Step           Time
       12060000    24120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19451e+04    6.01371e+04    4.09215e+04    3.82418e+03   -9.73166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82508e+04    3.79214e+05    9.48857e+05   -5.81868e+04   -7.31031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11657e+04   -5.86391e+06    1.18209e+06   -4.68182e+06   -4.45723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12796e+02   -2.11292e+02   -1.05748e+01    5.27559e-06

           Step           Time
       12065000    24130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18358e+04    6.00079e+04    4.09702e+04    3.73829e+03   -9.64885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82633e+04    3.78607e+05    9.49083e+05   -5.81730e+04   -7.30831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11201e+04   -5.86250e+06    1.18107e+06   -4.68144e+06   -4.45706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12525e+02   -2.11193e+02   -6.39715e+00    5.29536e-06

           Step           Time
       12070000    24140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15885e+04    6.00225e+04    4.09837e+04    3.59881e+03   -9.58959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83032e+04    3.78233e+05    9.47740e+05   -5.81369e+04   -7.30037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15814e+04   -5.85605e+06    1.18173e+06   -4.67432e+06   -4.45711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12701e+02   -2.10931e+02    1.86205e+01    5.30241e-06

           Step           Time
       12075000    24150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16058e+04    5.96672e+04    4.11666e+04    3.76152e+03   -9.71284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85471e+04    3.79204e+05    9.46390e+05   -5.81976e+04   -7.30162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13473e+04   -5.85784e+06    1.18414e+06   -4.67370e+06   -4.45699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13338e+02   -2.11371e+02    1.61767e+01    5.28157e-06

           Step           Time
       12080000    24160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16387e+04    5.99693e+04    4.11530e+04    3.80770e+03   -9.35431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83631e+04    3.78275e+05    9.48991e+05   -5.81571e+04   -7.30180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10145e+04   -5.85610e+06    1.18386e+06   -4.67224e+06   -4.45686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13265e+02   -2.11077e+02    2.62170e+01    5.28615e-06

           Step           Time
       12085000    24170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15554e+04    6.07508e+04    4.07855e+04    3.72387e+03   -9.50584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81163e+04    3.79501e+05    9.50944e+05   -5.82091e+04   -7.31232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10032e+04   -5.86366e+06    1.18528e+06   -4.67838e+06   -4.45673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13640e+02   -2.11454e+02    6.09810e+01    5.28705e-06

           Step           Time
       12090000    24180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20151e+04    5.99026e+04    4.07781e+04    3.74418e+03   -9.39272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82368e+04    3.78232e+05    9.51029e+05   -5.82370e+04   -7.31146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08381e+04   -5.86431e+06    1.18560e+06   -4.67871e+06   -4.45670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13726e+02   -2.11657e+02    5.88039e+01    5.30617e-06

           Step           Time
       12095000    24190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17768e+04    6.09817e+04    4.11469e+04    3.78649e+03   -9.54819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80992e+04    3.78687e+05    9.49611e+05   -5.81042e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10238e+04   -5.85794e+06    1.18402e+06   -4.67393e+06   -4.45643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13306e+02   -2.10694e+02    1.98353e+01    5.37757e-06

           Step           Time
       12100000    24200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17394e+04    5.91739e+04    4.10598e+04    3.75365e+03   -9.41847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84192e+04    3.79288e+05    9.47609e+05   -5.81520e+04   -7.30473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11021e+04   -5.86016e+06    1.18148e+06   -4.67867e+06   -4.45649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.11040e+02    4.70703e+00    5.27990e-06

           Step           Time
       12105000    24210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17755e+04    6.01825e+04    4.12516e+04    3.81932e+03   -9.63195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83276e+04    3.78881e+05    9.46124e+05   -5.81548e+04   -7.30207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07097e+04   -5.85878e+06    1.18143e+06   -4.67735e+06   -4.45638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12621e+02   -2.11060e+02    3.57917e+00    5.27705e-06

           Step           Time
       12110000    24220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18924e+04    5.95215e+04    4.08594e+04    3.64889e+03   -9.61755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81311e+04    3.78198e+05    9.48965e+05   -5.81174e+04   -7.30780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07319e+04   -5.86359e+06    1.18222e+06   -4.68137e+06   -4.45629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12829e+02   -2.10790e+02   -3.43221e+01    5.34702e-06

           Step           Time
       12115000    24230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13856e+04    6.00717e+04    4.08586e+04    3.73169e+03   -9.47807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83089e+04    3.79454e+05    9.46958e+05   -5.81258e+04   -7.30622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12219e+04   -5.86183e+06    1.18191e+06   -4.67992e+06   -4.45614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12748e+02   -2.10851e+02   -1.21236e+01    5.40531e-06

           Step           Time
       12120000    24240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23027e+04    6.03699e+04    4.07659e+04    3.61543e+03   -9.63087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80795e+04    3.77989e+05    9.45631e+05   -5.81409e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14049e+04   -5.86131e+06    1.18344e+06   -4.67788e+06   -4.45603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.10960e+02   -2.51078e+01    5.22197e-06

           Step           Time
       12125000    24250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19099e+04    6.04060e+04    4.11667e+04    3.58044e+03   -9.55171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81853e+04    3.78165e+05    9.48764e+05   -5.82035e+04   -7.30387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10593e+04   -5.85839e+06    1.18240e+06   -4.67599e+06   -4.45592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.11414e+02    1.32323e+01    5.19712e-06

           Step           Time
       12130000    24260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16341e+04    6.06640e+04    4.12620e+04    3.67345e+03   -9.66376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82518e+04    3.78720e+05    9.47626e+05   -5.80717e+04   -7.29806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12793e+04   -5.85268e+06    1.18689e+06   -4.66579e+06   -4.45587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14066e+02   -2.10458e+02    1.73840e+01    5.29064e-06

           Step           Time
       12135000    24270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16982e+04    5.95938e+04    4.12259e+04    3.79053e+03   -9.63309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82355e+04    3.78341e+05    9.39881e+05   -5.81151e+04   -7.29396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16246e+04   -5.85731e+06    1.18108e+06   -4.67624e+06   -4.45587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12528e+02   -2.10773e+02   -8.26229e+01    5.32004e-06

           Step           Time
       12140000    24280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21739e+04    6.03131e+04    4.08840e+04    3.73930e+03   -9.61491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82135e+04    3.78475e+05    9.50202e+05   -5.80800e+04   -7.30798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14745e+04   -5.86020e+06    1.18168e+06   -4.67852e+06   -4.45570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12688e+02   -2.10519e+02    2.42493e+01    5.38133e-06

           Step           Time
       12145000    24290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18541e+04    6.06260e+04    4.11710e+04    3.70166e+03   -9.62181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82117e+04    3.76782e+05    9.47986e+05   -5.81828e+04   -7.30477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07320e+04   -5.86151e+06    1.17996e+06   -4.68155e+06   -4.45550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12232e+02   -2.11264e+02   -1.66811e+01    5.32945e-06

           Step           Time
       12150000    24300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16771e+04    5.99454e+04    4.14253e+04    3.77274e+03   -9.72830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82757e+04    3.77945e+05    9.45916e+05   -5.81382e+04   -7.30089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11693e+04   -5.85863e+06    1.18406e+06   -4.67456e+06   -4.45553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13318e+02   -2.10941e+02    8.20148e+00    5.33291e-06

           Step           Time
       12155000    24310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19656e+04    5.98923e+04    4.12293e+04    3.79380e+03   -9.74404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82083e+04    3.77694e+05    9.48390e+05   -5.82356e+04   -7.30632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10445e+04   -5.86208e+06    1.18330e+06   -4.67878e+06   -4.45544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13117e+02   -2.11646e+02    3.23604e+00    5.32230e-06

           Step           Time
       12160000    24320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17824e+04    6.06195e+04    4.11966e+04    3.70745e+03   -9.68551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83208e+04    3.78832e+05    9.42243e+05   -5.81718e+04   -7.30075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09998e+04   -5.86091e+06    1.18247e+06   -4.67844e+06   -4.45524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.11184e+02   -4.41941e+01    5.26186e-06

           Step           Time
       12165000    24330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16661e+04    6.01084e+04    4.11339e+04    3.59938e+03   -9.59513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81392e+04    3.77386e+05    9.49670e+05   -5.81454e+04   -7.30684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10357e+04   -5.86185e+06    1.18300e+06   -4.67885e+06   -4.45524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.10992e+02    1.96916e+01    5.28579e-06

           Step           Time
       12170000    24340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15262e+04    5.98731e+04    4.11743e+04    3.68471e+03   -9.48126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83240e+04    3.78614e+05    9.51022e+05   -5.82220e+04   -7.31202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07176e+04   -5.86479e+06    1.18157e+06   -4.68322e+06   -4.45509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12658e+02   -2.11548e+02    6.23159e+01    5.35270e-06

           Step           Time
       12175000    24350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18184e+04    6.01685e+04    4.11888e+04    3.62756e+03   -9.60347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85932e+04    3.77284e+05    9.50701e+05   -5.82371e+04   -7.30785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06257e+04   -5.86168e+06    1.18134e+06   -4.68034e+06   -4.45496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12597e+02   -2.11658e+02    6.97331e+01    5.37903e-06

           Step           Time
       12180000    24360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14360e+04    6.00720e+04    4.08705e+04    3.76673e+03   -9.63632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83992e+04    3.78489e+05    9.51866e+05   -5.82677e+04   -7.31237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09129e+04   -5.86446e+06    1.18223e+06   -4.68223e+06   -4.45494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12834e+02   -2.11880e+02    9.40144e+01    5.36168e-06

           Step           Time
       12185000    24370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19562e+04    5.97837e+04    4.11995e+04    3.74495e+03   -9.66868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80528e+04    3.78442e+05    9.46796e+05   -5.81079e+04   -7.30589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09948e+04   -5.86269e+06    1.18116e+06   -4.68153e+06   -4.45469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12550e+02   -2.10721e+02   -6.80937e+01    5.30852e-06

           Step           Time
       12190000    24380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20852e+04    6.03878e+04    4.11811e+04    3.63667e+03   -9.39137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83731e+04    3.77804e+05    9.45153e+05   -5.80880e+04   -7.29774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09193e+04   -5.85567e+06    1.18341e+06   -4.67227e+06   -4.45470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13144e+02   -2.10577e+02   -4.13169e+01    5.25139e-06

           Step           Time
       12195000    24390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16386e+04    6.03659e+04    4.12087e+04    3.63593e+03   -9.76257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84030e+04    3.78268e+05    9.49874e+05   -5.81808e+04   -7.30701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10967e+04   -5.86047e+06    1.18191e+06   -4.67855e+06   -4.45460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12749e+02   -2.11249e+02    6.46846e+01    5.28446e-06

           Step           Time
       12200000    24400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18373e+04    6.06100e+04    4.09468e+04    3.66832e+03   -9.58054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83391e+04    3.77687e+05    9.45326e+05   -5.82466e+04   -7.30515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08632e+04   -5.86370e+06    1.18211e+06   -4.68159e+06   -4.45448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.11727e+02   -2.52552e-01    5.32713e-06

           Step           Time
       12205000    24410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13773e+04    6.04573e+04    4.11286e+04    3.69137e+03   -9.56757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82522e+04    3.77598e+05    9.44496e+05   -5.81731e+04   -7.30297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09709e+04   -5.86274e+06    1.18275e+06   -4.67999e+06   -4.45447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.11193e+02   -3.47998e+01    5.29128e-06

Writing checkpoint, step 12205100 at Tue Sep 10 16:50:33 2024


           Step           Time
       12210000    24420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13747e+04    6.02632e+04    4.10767e+04    3.64853e+03   -9.45091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82896e+04    3.77588e+05    9.49223e+05   -5.81198e+04   -7.30888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09739e+04   -5.86401e+06    1.18225e+06   -4.68176e+06   -4.45436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.10807e+02    2.03150e+01    5.34301e-06

           Step           Time
       12215000    24430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17167e+04    6.03881e+04    4.13837e+04    3.68428e+03   -9.57801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81672e+04    3.77843e+05    9.45655e+05   -5.81833e+04   -7.29951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13740e+04   -5.85706e+06    1.18313e+06   -4.67393e+06   -4.45430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.11267e+02    4.05556e+00    5.42111e-06

           Step           Time
       12220000    24440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17496e+04    5.95037e+04    4.12808e+04    3.55872e+03   -9.57516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82017e+04    3.77953e+05    9.51029e+05   -5.81607e+04   -7.30982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11013e+04   -5.86317e+06    1.18068e+06   -4.68249e+06   -4.45419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12423e+02   -2.11104e+02    3.24803e+01    5.28500e-06

           Step           Time
       12225000    24450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15582e+04    6.03641e+04    4.13238e+04    3.73176e+03   -9.50004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83860e+04    3.78008e+05    9.48972e+05   -5.81332e+04   -7.30360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10995e+04   -5.85779e+06    1.18287e+06   -4.67493e+06   -4.45412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13001e+02   -2.10904e+02    2.21618e+01    5.30162e-06

           Step           Time
       12230000    24460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20045e+04    5.98255e+04    4.11106e+04    3.68032e+03   -9.54040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81792e+04    3.77170e+05    9.50659e+05   -5.80757e+04   -7.30763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09545e+04   -5.86166e+06    1.18120e+06   -4.68046e+06   -4.45407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12561e+02   -2.10487e+02    3.95780e-01    5.25619e-06

           Step           Time
       12235000    24470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15177e+04    6.00109e+04    4.09627e+04    3.73054e+03   -9.49014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83705e+04    3.77500e+05    9.48169e+05   -5.81838e+04   -7.30954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08644e+04   -5.86609e+06    1.17911e+06   -4.68698e+06   -4.45396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12008e+02   -2.11271e+02   -6.19502e+00    5.28770e-06

           Step           Time
       12240000    24480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19436e+04    6.04266e+04    4.13089e+04    3.68065e+03   -9.61627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81143e+04    3.77756e+05    9.48744e+05   -5.81357e+04   -7.30550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13883e+04   -5.85988e+06    1.18077e+06   -4.67911e+06   -4.45374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12447e+02   -2.10922e+02   -3.10790e+00    5.23976e-06

           Step           Time
       12245000    24490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21517e+04    5.94545e+04    4.10182e+04    3.55225e+03   -9.78616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80404e+04    3.77850e+05    9.49786e+05   -5.81263e+04   -7.31222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09241e+04   -5.86736e+06    1.18215e+06   -4.68520e+06   -4.45380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.10854e+02   -2.13665e+01    5.34883e-06

           Step           Time
       12250000    24500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20560e+04    6.01581e+04    4.09366e+04    3.63954e+03   -9.58884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83806e+04    3.78416e+05    9.46620e+05   -5.80319e+04   -7.29831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12040e+04   -5.85452e+06    1.18637e+06   -4.66815e+06   -4.45365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13929e+02   -2.10170e+02   -3.99581e+00    5.40119e-06

           Step           Time
       12255000    24510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18860e+04    6.07027e+04    4.12684e+04    3.59354e+03   -9.62386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80571e+04    3.77327e+05    9.49481e+05   -5.82119e+04   -7.30410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10299e+04   -5.85859e+06    1.18062e+06   -4.67796e+06   -4.45348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12408e+02   -2.11475e+02    4.26984e+01    5.30637e-06

           Step           Time
       12260000    24520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12247e+04    6.03401e+04    4.10293e+04    3.59902e+03   -9.74291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83956e+04    3.77428e+05    9.47247e+05   -5.80932e+04   -7.30179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08763e+04   -5.85948e+06    1.18233e+06   -4.67716e+06   -4.45351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.10614e+02    1.21207e+01    5.34231e-06

           Step           Time
       12265000    24530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18368e+04    6.07881e+04    4.11713e+04    3.72249e+03   -9.60628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80741e+04    3.78117e+05    9.47100e+05   -5.80548e+04   -7.30022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09918e+04   -5.85608e+06    1.18660e+06   -4.66947e+06   -4.45334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13990e+02   -2.10336e+02   -1.33959e+01    5.29719e-06

           Step           Time
       12270000    24540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20719e+04    5.93546e+04    4.11612e+04    3.73636e+03   -9.72822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82525e+04    3.78309e+05    9.51254e+05   -5.82230e+04   -7.30954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07993e+04   -5.86255e+06    1.18338e+06   -4.67918e+06   -4.45326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13136e+02   -2.11555e+02    4.12813e+01    5.34314e-06

           Step           Time
       12275000    24550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13796e+04    6.04607e+04    4.11325e+04    3.67832e+03   -9.56827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81805e+04    3.77858e+05    9.47125e+05   -5.82218e+04   -7.30695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09278e+04   -5.86400e+06    1.18334e+06   -4.68065e+06   -4.45320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.11547e+02    1.71496e+01    5.22415e-06

           Step           Time
       12280000    24560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14850e+04    6.08295e+04    4.10987e+04    3.45682e+03   -9.62363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84990e+04    3.77557e+05    9.48219e+05   -5.82599e+04   -7.30706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10527e+04   -5.86274e+06    1.18437e+06   -4.67837e+06   -4.45308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13400e+02   -2.11823e+02    4.82434e+01    5.38547e-06

           Step           Time
       12285000    24570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17168e+04    6.05393e+04    4.12965e+04    3.62217e+03   -9.67882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84715e+04    3.77846e+05    9.50562e+05   -5.81530e+04   -7.30656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14159e+04   -5.85892e+06    1.18491e+06   -4.67401e+06   -4.45292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13543e+02   -2.11047e+02    5.57988e+01    5.34367e-06

           Step           Time
       12290000    24580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16190e+04    5.97735e+04    4.11044e+04    3.61698e+03   -9.49194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82273e+04    3.78405e+05    9.49357e+05   -5.81043e+04   -7.30791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11450e+04   -5.86226e+06    1.18181e+06   -4.68045e+06   -4.45296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12722e+02   -2.10695e+02   -5.06234e+01    5.28997e-06

           Step           Time
       12295000    24590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16945e+04    6.12981e+04    4.11761e+04    3.68347e+03   -9.64697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80846e+04    3.78301e+05    9.44728e+05   -5.81203e+04   -7.29700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10122e+04   -5.85479e+06    1.18393e+06   -4.67086e+06   -4.45282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.10811e+02   -2.28241e+01    5.32761e-06

           Step           Time
       12300000    24600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18579e+04    5.99245e+04    4.11040e+04    3.70777e+03   -9.59361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84140e+04    3.78416e+05    9.42719e+05   -5.81746e+04   -7.29946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10867e+04   -5.86000e+06    1.18425e+06   -4.67575e+06   -4.45276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.11204e+02   -5.48709e+01    5.37639e-06

           Step           Time
       12305000    24610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21056e+04    5.94956e+04    4.13953e+04    3.66181e+03   -9.53765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83672e+04    3.78412e+05    9.48423e+05   -5.81537e+04   -7.30655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11304e+04   -5.86125e+06    1.18432e+06   -4.67693e+06   -4.45267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13387e+02   -2.11052e+02   -1.23411e+01    5.27743e-06

           Step           Time
       12310000    24620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14931e+04    6.05627e+04    4.07440e+04    3.64871e+03   -9.55661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83054e+04    3.77585e+05    9.43952e+05   -5.81886e+04   -7.29788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11346e+04   -5.85820e+06    1.18095e+06   -4.67724e+06   -4.45256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12495e+02   -2.11306e+02   -6.74615e+00    5.29533e-06

           Step           Time
       12315000    24630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16474e+04    5.95797e+04    4.11534e+04    3.68506e+03   -9.48934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84202e+04    3.78117e+05    9.47084e+05   -5.80982e+04   -7.30649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11682e+04   -5.86323e+06    1.18236e+06   -4.68087e+06   -4.45254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12867e+02   -2.10650e+02   -9.91716e-01    5.32384e-06

           Step           Time
       12320000    24640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13798e+04    6.01279e+04    4.09876e+04    3.68357e+03   -9.57938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81254e+04    3.78127e+05    9.43563e+05   -5.80851e+04   -7.29678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11150e+04   -5.85733e+06    1.18035e+06   -4.67698e+06   -4.45243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12335e+02   -2.10555e+02   -3.15414e+01    5.29950e-06

           Step           Time
       12325000    24650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17361e+04    6.04213e+04    4.08109e+04    3.73820e+03   -9.43839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80728e+04    3.77685e+05    9.46681e+05   -5.81817e+04   -7.30847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09637e+04   -5.86598e+06    1.18317e+06   -4.68281e+06   -4.45228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13081e+02   -2.11255e+02   -3.49570e+01    5.28441e-06

           Step           Time
       12330000    24660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16212e+04    6.00990e+04    4.08194e+04    3.68297e+03   -9.82649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82488e+04    3.78052e+05    9.45887e+05   -5.80802e+04   -7.30175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14813e+04   -5.85977e+06    1.18012e+06   -4.67965e+06   -4.45216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12273e+02   -2.10520e+02   -1.12680e+01    5.35945e-06

           Step           Time
       12335000    24670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17076e+04    6.05395e+04    4.10842e+04    3.76392e+03   -9.64595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80016e+04    3.77006e+05    9.45461e+05   -5.81270e+04   -7.29950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09607e+04   -5.85874e+06    1.18345e+06   -4.67530e+06   -4.45215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13155e+02   -2.10859e+02   -4.70852e+01    5.24017e-06

           Step           Time
       12340000    24680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15473e+04    6.04979e+04    4.09739e+04    3.62545e+03   -9.57097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82568e+04    3.77499e+05    9.48687e+05   -5.81724e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15442e+04   -5.85852e+06    1.18252e+06   -4.67600e+06   -4.45201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.11188e+02    3.57888e+01    5.33502e-06

           Step           Time
       12345000    24690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16388e+04    5.95271e+04    4.09998e+04    3.54735e+03   -9.66531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83979e+04    3.78592e+05    9.48883e+05   -5.81074e+04   -7.30411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10315e+04   -5.85926e+06    1.18264e+06   -4.67663e+06   -4.45198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.10717e+02    3.43577e+01    5.37364e-06

           Step           Time
       12350000    24700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16195e+04    6.07642e+04    4.09498e+04    3.59231e+03   -9.45604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82174e+04    3.78760e+05    9.47081e+05   -5.81214e+04   -7.30407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10447e+04   -5.85962e+06    1.18338e+06   -4.67623e+06   -4.45185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13138e+02   -2.10818e+02   -1.74195e+01    5.34702e-06

           Step           Time
       12355000    24710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14957e+04    5.98045e+04    4.09597e+04    3.62595e+03   -9.72415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81788e+04    3.79361e+05    9.45441e+05   -5.81480e+04   -7.30447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11120e+04   -5.86237e+06    1.18292e+06   -4.67945e+06   -4.45178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.11011e+02   -2.75334e+01    5.39772e-06

           Step           Time
       12360000    24720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13367e+04    6.04599e+04    4.10988e+04    3.76202e+03   -9.74107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83852e+04    3.77994e+05    9.49059e+05   -5.81278e+04   -7.30721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07372e+04   -5.86224e+06    1.18548e+06   -4.67676e+06   -4.45175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13692e+02   -2.10865e+02    2.63327e+01    5.33111e-06

           Step           Time
       12365000    24730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15575e+04    6.06958e+04    4.08185e+04    3.58075e+03   -9.59082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82595e+04    3.78793e+05    9.48639e+05   -5.81167e+04   -7.30092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13517e+04   -5.85493e+06    1.18303e+06   -4.67190e+06   -4.45164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.10784e+02    3.01188e+01    5.38636e-06

           Step           Time
       12370000    24740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17129e+04    5.98112e+04    4.10984e+04    3.69831e+03   -9.63574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84344e+04    3.78207e+05    9.50212e+05   -5.81746e+04   -7.30996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10934e+04   -5.86350e+06    1.18272e+06   -4.68078e+06   -4.45153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.11204e+02    4.33983e+01    5.22075e-06

Writing checkpoint, step 12373700 at Tue Sep 10 17:05:33 2024


           Step           Time
       12375000    24750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18992e+04    6.01024e+04    4.07027e+04    3.83234e+03   -9.69135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81529e+04    3.78514e+05    9.49793e+05   -5.81457e+04   -7.30628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11599e+04   -5.85996e+06    1.17873e+06   -4.68123e+06   -4.45144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11907e+02   -2.10994e+02   -1.98767e+01    5.39134e-06

           Step           Time
       12380000    24760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13791e+04    6.05473e+04    4.09733e+04    3.62746e+03   -9.45422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83587e+04    3.78183e+05    9.50395e+05   -5.81224e+04   -7.30668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13532e+04   -5.85944e+06    1.18375e+06   -4.67569e+06   -4.45141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13236e+02   -2.10825e+02    3.51349e+01    5.39525e-06

           Step           Time
       12385000    24770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11861e+04    5.98809e+04    4.13599e+04    3.70076e+03   -9.63086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86146e+04    3.79361e+05    9.46755e+05   -5.81005e+04   -7.30552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09563e+04   -5.86144e+06    1.18421e+06   -4.67722e+06   -4.45136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13357e+02   -2.10667e+02    4.59994e+01    5.25865e-06

           Step           Time
       12390000    24780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16446e+04    6.05722e+04    4.11748e+04    3.57534e+03   -9.66803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82654e+04    3.78636e+05    9.47804e+05   -5.81564e+04   -7.29946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13842e+04   -5.85422e+06    1.18402e+06   -4.67020e+06   -4.45120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13306e+02   -2.11072e+02    4.66454e+01    5.38096e-06

           Step           Time
       12395000    24790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20931e+04    6.02169e+04    4.11329e+04    3.73641e+03   -9.54040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82909e+04    3.77982e+05    9.47949e+05   -5.81282e+04   -7.30539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08692e+04   -5.86079e+06    1.18026e+06   -4.68053e+06   -4.45103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12312e+02   -2.10868e+02   -3.42079e+01    5.32003e-06

           Step           Time
       12400000    24800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17173e+04    6.01362e+04    4.07731e+04    3.54252e+03   -9.43897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80156e+04    3.78604e+05    9.48164e+05   -5.81752e+04   -7.29987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11481e+04   -5.85539e+06    1.18234e+06   -4.67304e+06   -4.45105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.11209e+02    3.04318e+01    5.31596e-06

           Step           Time
       12405000    24810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11520e+04    5.99831e+04    4.12092e+04    3.70571e+03   -9.67158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83347e+04    3.78896e+05    9.50344e+05   -5.82374e+04   -7.31146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07553e+04   -5.86498e+06    1.18238e+06   -4.68260e+06   -4.45095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.11660e+02    5.99738e+01    5.32228e-06

           Step           Time
       12410000    24820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14908e+04    5.97402e+04    4.12102e+04    3.80742e+03   -9.66992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83627e+04    3.78232e+05    9.51386e+05   -5.81033e+04   -7.31041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08459e+04   -5.86311e+06    1.18190e+06   -4.68121e+06   -4.45079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12744e+02   -2.10687e+02    5.13030e+01    5.37583e-06

           Step           Time
       12415000    24830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18567e+04    6.02735e+04    4.09861e+04    3.68292e+03   -9.59169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84073e+04    3.78326e+05    9.46257e+05   -5.81803e+04   -7.30487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12294e+04   -5.86163e+06    1.18145e+06   -4.68018e+06   -4.45070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12626e+02   -2.11246e+02   -1.49360e+01    5.31409e-06

           Step           Time
       12420000    24840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10714e+04    6.06662e+04    4.08667e+04    3.77265e+03   -9.51163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83364e+04    3.78354e+05    9.44270e+05   -5.81466e+04   -7.30042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10471e+04   -5.85969e+06    1.18267e+06   -4.67702e+06   -4.45066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12949e+02   -2.11001e+02   -1.87403e+01    5.25367e-06

           Step           Time
       12425000    24850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14329e+04    5.99079e+04    4.10084e+04    3.72769e+03   -9.53829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83034e+04    3.77852e+05    9.44041e+05   -5.81662e+04   -7.30123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13434e+04   -5.86132e+06    1.17935e+06   -4.68197e+06   -4.45066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12071e+02   -2.11143e+02   -3.75536e+01    5.36145e-06

           Step           Time
       12430000    24860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18570e+04    6.01992e+04    4.10123e+04    3.72536e+03   -9.47354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81452e+04    3.76906e+05    9.41639e+05   -5.81481e+04   -7.29783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13660e+04   -5.86060e+06    1.18296e+06   -4.67765e+06   -4.45047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.11012e+02   -1.15607e+02    5.28272e-06

           Step           Time
       12435000    24870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15955e+04    5.95682e+04    4.12540e+04    3.66046e+03   -9.39926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83406e+04    3.78348e+05    9.47332e+05   -5.81498e+04   -7.30604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11618e+04   -5.86233e+06    1.18138e+06   -4.68095e+06   -4.45047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12608e+02   -2.11024e+02   -2.22887e+00    5.30092e-06

           Step           Time
       12440000    24880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15982e+04    6.02717e+04    4.08979e+04    3.59695e+03   -9.32785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82934e+04    3.77708e+05    9.48216e+05   -5.81218e+04   -7.30022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11200e+04   -5.85597e+06    1.18188e+06   -4.67409e+06   -4.45023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.10821e+02    7.65475e+00    5.25485e-06

           Step           Time
       12445000    24890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16685e+04    6.09504e+04    4.08468e+04    3.60230e+03   -9.48373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82948e+04    3.77630e+05    9.46942e+05   -5.82694e+04   -7.30320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12746e+04   -5.85974e+06    1.18067e+06   -4.67908e+06   -4.45016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12419e+02   -2.11892e+02    4.69921e+01    5.22253e-06

           Step           Time
       12450000    24900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16606e+04    6.05290e+04    4.08434e+04    3.55703e+03   -9.50769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82648e+04    3.77638e+05    9.47307e+05   -5.81437e+04   -7.30426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06860e+04   -5.86142e+06    1.18630e+06   -4.67512e+06   -4.45018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13910e+02   -2.10980e+02    1.13957e+01    5.22525e-06

           Step           Time
       12455000    24910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19071e+04    6.05909e+04    4.11149e+04    3.55877e+03   -9.55084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83175e+04    3.77819e+05    9.38381e+05   -5.81804e+04   -7.28974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12548e+04   -5.85453e+06    1.18389e+06   -4.67065e+06   -4.45001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13271e+02   -2.11246e+02   -4.42950e+01    5.27555e-06

           Step           Time
       12460000    24920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19065e+04    5.99335e+04    4.10889e+04    3.84829e+03   -9.62860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80854e+04    3.77674e+05    9.42059e+05   -5.81400e+04   -7.30003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07827e+04   -5.86242e+06    1.18012e+06   -4.68230e+06   -4.44989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12274e+02   -2.10953e+02   -7.28835e+01    5.26035e-06

           Step           Time
       12465000    24930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15469e+04    6.04159e+04    4.09097e+04    3.66056e+03   -9.49388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82878e+04    3.77804e+05    9.47686e+05   -5.80864e+04   -7.30469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12093e+04   -5.86075e+06    1.18252e+06   -4.67823e+06   -4.44992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12911e+02   -2.10565e+02   -2.72786e+01    5.34369e-06

           Step           Time
       12470000    24940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14662e+04    5.93124e+04    4.14212e+04    3.66114e+03   -9.66078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84779e+04    3.78033e+05    9.46387e+05   -5.81970e+04   -7.30201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08059e+04   -5.86031e+06    1.18385e+06   -4.67646e+06   -4.44972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.11367e+02    1.09823e+01    5.37520e-06

           Step           Time
       12475000    24950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18611e+04    6.04090e+04    4.12463e+04    3.60907e+03   -9.42015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80566e+04    3.78017e+05    9.49959e+05   -5.81332e+04   -7.30644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09834e+04   -5.85985e+06    1.18407e+06   -4.67578e+06   -4.44963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13320e+02   -2.10904e+02    1.32221e+01    5.36022e-06

           Step           Time
       12480000    24960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15114e+04    6.00206e+04    4.11344e+04    3.75280e+03   -9.60038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82985e+04    3.78446e+05    9.47725e+05   -5.81859e+04   -7.30813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11594e+04   -5.86387e+06    1.18323e+06   -4.68063e+06   -4.44956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13099e+02   -2.11286e+02    1.83297e+01    5.27562e-06

           Step           Time
       12485000    24970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14218e+04    6.04222e+04    4.13544e+04    3.69303e+03   -9.63268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84681e+04    3.78769e+05    9.46456e+05   -5.81565e+04   -7.30401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09187e+04   -5.86029e+06    1.18555e+06   -4.67474e+06   -4.44943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13712e+02   -2.11073e+02    8.67779e+00    5.39785e-06

           Step           Time
       12490000    24980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20912e+04    6.05623e+04    4.08880e+04    3.71678e+03   -9.50637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82328e+04    3.77582e+05    9.49422e+05   -5.82708e+04   -7.30760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08846e+04   -5.86200e+06    1.18323e+06   -4.67876e+06   -4.44931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.11903e+02    2.57573e+01    5.31775e-06

           Step           Time
       12495000    24990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14001e+04    5.96971e+04    4.10034e+04    3.69051e+03   -9.51597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82456e+04    3.79298e+05    9.50701e+05   -5.81235e+04   -7.31172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07433e+04   -5.86458e+06    1.18444e+06   -4.68015e+06   -4.44929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13417e+02   -2.10833e+02    2.54207e+01    5.27242e-06

           Step           Time
       12500000    25000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20315e+04    6.01927e+04    4.12479e+04    3.71581e+03   -9.73257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83191e+04    3.79261e+05    9.46254e+05   -5.81541e+04   -7.30295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11358e+04   -5.85868e+06    1.18438e+06   -4.67430e+06   -4.44910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.11056e+02   -2.25056e+00    5.31880e-06

           Step           Time
       12505000    25010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12562e+04    6.01882e+04    4.10885e+04    3.68756e+03   -9.65849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82598e+04    3.78522e+05    9.48821e+05   -5.81824e+04   -7.30855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12102e+04   -5.86336e+06    1.18331e+06   -4.68005e+06   -4.44907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.11261e+02    1.89968e+01    5.23230e-06

           Step           Time
       12510000    25020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13109e+04    6.01519e+04    4.11509e+04    3.65201e+03   -9.59867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85337e+04    3.78888e+05    9.47627e+05   -5.81457e+04   -7.30604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09579e+04   -5.86151e+06    1.18139e+06   -4.68013e+06   -4.44901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12609e+02   -2.10995e+02    4.42190e+01    5.29281e-06

           Step           Time
       12515000    25030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14237e+04    6.03938e+04    4.10640e+04    3.65086e+03   -9.58571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83229e+04    3.78785e+05    9.47795e+05   -5.82156e+04   -7.30430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09155e+04   -5.85975e+06    1.18416e+06   -4.67559e+06   -4.44889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13343e+02   -2.11501e+02    2.07740e+01    5.31474e-06

           Step           Time
       12520000    25040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15444e+04    6.03654e+04    4.11079e+04    3.52479e+03   -9.57799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83690e+04    3.78487e+05    9.48865e+05   -5.81439e+04   -7.30826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10161e+04   -5.86270e+06    1.18583e+06   -4.67687e+06   -4.44883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13786e+02   -2.10981e+02    4.10674e+01    5.27991e-06

           Step           Time
       12525000    25050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12736e+04    5.95795e+04    4.09843e+04    3.50848e+03   -9.50207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83682e+04    3.79073e+05    9.52608e+05   -5.81672e+04   -7.31424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09307e+04   -5.86559e+06    1.18243e+06   -4.68315e+06   -4.44876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.11150e+02    6.73969e+01    5.31695e-06

           Step           Time
       12530000    25060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15673e+04    6.05950e+04    4.14651e+04    3.70407e+03   -9.56152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83169e+04    3.78214e+05    9.51225e+05   -5.81694e+04   -7.30925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10652e+04   -5.86083e+06    1.18674e+06   -4.67410e+06   -4.44866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14025e+02   -2.11166e+02    3.92536e+01    5.28990e-06

           Step           Time
       12535000    25070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16002e+04    5.98000e+04    4.10997e+04    3.73210e+03   -9.33015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83579e+04    3.77643e+05    9.47115e+05   -5.80902e+04   -7.30225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12202e+04   -5.85910e+06    1.18282e+06   -4.67629e+06   -4.44859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12988e+02   -2.10592e+02   -1.31461e+01    5.34250e-06

           Step           Time
       12540000    25080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14267e+04    6.01650e+04    4.11008e+04    3.77376e+03   -9.51596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84110e+04    3.78758e+05    9.45214e+05   -5.81022e+04   -7.30158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11609e+04   -5.85919e+06    1.18198e+06   -4.67721e+06   -4.44847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.10680e+02    4.33833e-02    5.34022e-06

Writing checkpoint, step 12542300 at Tue Sep 10 17:20:33 2024


           Step           Time
       12545000    25090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12837e+04    6.08506e+04    4.09917e+04    3.53176e+03   -9.64758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81829e+04    3.77942e+05    9.48316e+05   -5.81181e+04   -7.30618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07075e+04   -5.86214e+06    1.18316e+06   -4.67898e+06   -4.44846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13079e+02   -2.10795e+02    1.09897e+01    5.29814e-06

           Step           Time
       12550000    25100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18170e+04    6.02752e+04    4.09816e+04    3.63803e+03   -9.50106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83785e+04    3.78472e+05    9.45384e+05   -5.81164e+04   -7.30411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09371e+04   -5.86184e+06    1.18134e+06   -4.68050e+06   -4.44822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.10782e+02   -6.02872e+01    5.21519e-06

           Step           Time
       12555000    25110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14929e+04    6.01569e+04    4.08985e+04    3.67883e+03   -9.57896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84213e+04    3.78252e+05    9.48400e+05   -5.80798e+04   -7.30355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11256e+04   -5.85879e+06    1.18120e+06   -4.67759e+06   -4.44814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12559e+02   -2.10517e+02    2.46750e+01    5.31870e-06

           Step           Time
       12560000    25120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15989e+04    6.02034e+04    4.10697e+04    3.71436e+03   -9.69113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83816e+04    3.77759e+05    9.45873e+05   -5.81416e+04   -7.30635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11125e+04   -5.86447e+06    1.18109e+06   -4.68338e+06   -4.44800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12530e+02   -2.10965e+02   -3.56311e+01    5.26441e-06

           Step           Time
       12565000    25130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20487e+04    6.01305e+04    4.08196e+04    3.49880e+03   -9.32839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81320e+04    3.77899e+05    9.49963e+05   -5.81937e+04   -7.30720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10513e+04   -5.86117e+06    1.18042e+06   -4.68075e+06   -4.44792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12354e+02   -2.11342e+02    1.90260e+01    5.35812e-06

           Step           Time
       12570000    25140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18642e+04    5.95252e+04    4.10976e+04    3.75980e+03   -9.55700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84317e+04    3.79098e+05    9.48906e+05   -5.81566e+04   -7.30556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15565e+04   -5.85903e+06    1.18321e+06   -4.67583e+06   -4.44780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.11074e+02    3.22634e+01    5.37734e-06

           Step           Time
       12575000    25150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16054e+04    6.02228e+04    4.12274e+04    3.64150e+03   -9.59337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82105e+04    3.78326e+05    9.41797e+05   -5.81212e+04   -7.29615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08122e+04   -5.85802e+06    1.17966e+06   -4.67836e+06   -4.44770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12153e+02   -2.10817e+02   -4.95720e+01    5.23525e-06

           Step           Time
       12580000    25160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16327e+04    6.01507e+04    4.08576e+04    3.68468e+03   -9.42800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80957e+04    3.78663e+05    9.46952e+05   -5.81181e+04   -7.30431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11969e+04   -5.86063e+06    1.18214e+06   -4.67849e+06   -4.44768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12809e+02   -2.10794e+02   -6.45280e+01    5.38268e-06

           Step           Time
       12585000    25170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17646e+04    6.00329e+04    4.10822e+04    3.65292e+03   -9.57216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84334e+04    3.78787e+05    9.47089e+05   -5.81193e+04   -7.30283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09473e+04   -5.85874e+06    1.18436e+06   -4.67438e+06   -4.44759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13396e+02   -2.10804e+02   -3.43916e+01    5.26890e-06

           Step           Time
       12590000    25180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21088e+04    6.04997e+04    4.10911e+04    3.68414e+03   -9.62006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80417e+04    3.78692e+05    9.45488e+05   -5.81528e+04   -7.30293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09043e+04   -5.86019e+06    1.18227e+06   -4.67792e+06   -4.44751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12842e+02   -2.11046e+02   -2.80191e+01    5.19847e-06

           Step           Time
       12595000    25190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14142e+04    5.98252e+04    4.06211e+04    3.62990e+03   -9.55531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84118e+04    3.78963e+05    9.45998e+05   -5.81717e+04   -7.30790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06582e+04   -5.86611e+06    1.18236e+06   -4.68375e+06   -4.44749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12867e+02   -2.11183e+02   -1.28461e+01    5.27839e-06

           Step           Time
       12600000    25200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18227e+04    6.05197e+04    4.07355e+04    3.68813e+03   -9.29395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81617e+04    3.78169e+05    9.43155e+05   -5.81590e+04   -7.29666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10784e+04   -5.85678e+06    1.18141e+06   -4.67537e+06   -4.44731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12615e+02   -2.11091e+02   -4.79708e+01    5.32307e-06

           Step           Time
       12605000    25210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13339e+04    5.98700e+04    4.12512e+04    3.64361e+03   -9.62307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81907e+04    3.78796e+05    9.49418e+05   -5.81574e+04   -7.30900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12580e+04   -5.86302e+06    1.18199e+06   -4.68102e+06   -4.44726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12771e+02   -2.11079e+02    2.19954e+01    5.38390e-06

           Step           Time
       12610000    25220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17471e+04    6.01493e+04    4.09605e+04    3.72629e+03   -9.67946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83265e+04    3.78855e+05    9.45659e+05   -5.81545e+04   -7.29834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11790e+04   -5.85557e+06    1.18805e+06   -4.66752e+06   -4.44723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14372e+02   -2.11058e+02   -1.09040e+01    5.28153e-06

           Step           Time
       12615000    25230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20476e+04    5.98616e+04    4.09918e+04    3.66299e+03   -9.27558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84117e+04    3.78457e+05    9.50792e+05   -5.81979e+04   -7.31049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07952e+04   -5.86294e+06    1.18327e+06   -4.67968e+06   -4.44710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13107e+02   -2.11373e+02    4.30507e+01    5.28656e-06

           Step           Time
       12620000    25240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16745e+04    5.91076e+04    4.12824e+04    3.54485e+03   -9.64581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84911e+04    3.79623e+05    9.48925e+05   -5.81981e+04   -7.30836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13085e+04   -5.86224e+06    1.18419e+06   -4.67805e+06   -4.44707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13352e+02   -2.11375e+02    3.22412e+01    5.31365e-06

           Step           Time
       12625000    25250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19724e+04    5.95354e+04    4.13017e+04    3.67660e+03   -9.58418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80169e+04    3.78972e+05    9.50800e+05   -5.81441e+04   -7.30773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06486e+04   -5.86054e+06    1.18142e+06   -4.67912e+06   -4.44697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.10983e+02   -4.49060e+00    5.31308e-06

           Step           Time
       12630000    25260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21024e+04    6.02288e+04    4.08328e+04    3.71985e+03   -9.32252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82811e+04    3.77898e+05    9.48173e+05   -5.80846e+04   -7.30606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10207e+04   -5.86122e+06    1.18267e+06   -4.67854e+06   -4.44680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.10552e+02   -3.20906e+01    5.27205e-06

           Step           Time
       12635000    25270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19997e+04    5.99827e+04    4.09831e+04    3.74658e+03   -9.46634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84543e+04    3.78578e+05    9.41004e+05   -5.80758e+04   -7.29559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16412e+04   -5.85675e+06    1.18224e+06   -4.67451e+06   -4.44667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12836e+02   -2.10488e+02   -7.73643e+01    5.37433e-06

           Step           Time
       12640000    25280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20254e+04    6.07704e+04    4.14395e+04    3.54992e+03   -9.54779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81604e+04    3.78110e+05    9.48439e+05   -5.81621e+04   -7.30517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11460e+04   -5.85924e+06    1.18626e+06   -4.67298e+06   -4.44662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13898e+02   -2.11114e+02    8.51662e+00    5.27080e-06

           Step           Time
       12645000    25290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17811e+04    5.98852e+04    4.10773e+04    3.65449e+03   -9.61098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81295e+04    3.79492e+05    9.45341e+05   -5.81784e+04   -7.29906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13019e+04   -5.85619e+06    1.18367e+06   -4.67251e+06   -4.44656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13215e+02   -2.11232e+02   -2.37147e+00    5.29778e-06

           Step           Time
       12650000    25300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20353e+04    5.92877e+04    4.13431e+04    3.66045e+03   -9.63528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81446e+04    3.78793e+05    9.48170e+05   -5.81354e+04   -7.30640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14298e+04   -5.86131e+06    1.18179e+06   -4.67952e+06   -4.44646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.10920e+02   -5.64051e+01    5.34410e-06

           Step           Time
       12655000    25310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19995e+04    6.00281e+04    4.11240e+04    3.72520e+03   -9.75671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84697e+04    3.79064e+05    9.49109e+05   -5.81493e+04   -7.30752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14007e+04   -5.86051e+06    1.18515e+06   -4.67536e+06   -4.44634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13606e+02   -2.11021e+02    3.22077e+01    5.31938e-06

           Step           Time
       12660000    25320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18129e+04    6.04252e+04    4.10605e+04    3.62919e+03   -9.52129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83950e+04    3.78512e+05    9.43310e+05   -5.81796e+04   -7.29529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12285e+04   -5.85461e+06    1.18499e+06   -4.66962e+06   -4.44624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13564e+02   -2.11240e+02   -6.13988e+00    5.39359e-06

           Step           Time
       12665000    25330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18979e+04    6.04380e+04    4.10731e+04    3.58857e+03   -9.41281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82661e+04    3.78166e+05    9.48151e+05   -5.81607e+04   -7.29956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14511e+04   -5.85410e+06    1.18444e+06   -4.66966e+06   -4.44614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.11103e+02    4.54241e+01    5.29430e-06

           Step           Time
       12670000    25340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15134e+04    6.03443e+04    4.11737e+04    3.69131e+03   -9.60295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84451e+04    3.78568e+05    9.46784e+05   -5.81399e+04   -7.30179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08155e+04   -5.85820e+06    1.18533e+06   -4.67287e+06   -4.44612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13654e+02   -2.10952e+02    1.17315e+01    5.32230e-06

           Step           Time
       12675000    25350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15195e+04    6.02312e+04    4.10127e+04    3.68911e+03   -9.50831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84921e+04    3.77958e+05    9.48246e+05   -5.81836e+04   -7.30634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08112e+04   -5.86207e+06    1.18293e+06   -4.67914e+06   -4.44594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.11270e+02    4.51464e+01    5.29132e-06

           Step           Time
       12680000    25360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16441e+04    6.01080e+04    4.12268e+04    3.59455e+03   -9.63841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81477e+04    3.78252e+05    9.44466e+05   -5.81558e+04   -7.30092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10070e+04   -5.86027e+06    1.17986e+06   -4.68041e+06   -4.44588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12206e+02   -2.11068e+02   -3.82281e+01    5.39572e-06

           Step           Time
       12685000    25370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19069e+04    5.98999e+04    4.09241e+04    3.61259e+03   -9.67974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82617e+04    3.78305e+05    9.50108e+05   -5.81874e+04   -7.30818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12190e+04   -5.86181e+06    1.18373e+06   -4.67808e+06   -4.44576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.11297e+02    2.49726e+00    5.26920e-06

           Step           Time
       12690000    25380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15913e+04    5.98373e+04    4.12519e+04    3.82862e+03   -9.62459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85523e+04    3.79322e+05    9.47304e+05   -5.82049e+04   -7.30568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13491e+04   -5.86048e+06    1.18287e+06   -4.67761e+06   -4.44565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13001e+02   -2.11424e+02    3.11643e+01    5.30402e-06

           Step           Time
       12695000    25390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13620e+04    6.03786e+04    4.13699e+04    3.71894e+03   -9.54654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84369e+04    3.78534e+05    9.48407e+05   -5.81184e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09271e+04   -5.85996e+06    1.17780e+06   -4.68215e+06   -4.44556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11662e+02   -2.10797e+02    3.67926e+01    5.21594e-06

           Step           Time
       12700000    25400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15194e+04    6.03612e+04    4.12678e+04    3.66415e+03   -9.61617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83539e+04    3.78343e+05    9.43701e+05   -5.81698e+04   -7.30227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08721e+04   -5.86198e+06    1.18392e+06   -4.67806e+06   -4.44546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13280e+02   -2.11169e+02   -2.56926e+01    5.28734e-06

           Step           Time
       12705000    25410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16624e+04    6.02704e+04    4.12788e+04    3.73926e+03   -9.55398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84532e+04    3.78581e+05    9.45784e+05   -5.81986e+04   -7.30091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13649e+04   -5.85753e+06    1.18297e+06   -4.67455e+06   -4.44538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13029e+02   -2.11378e+02    2.07977e+01    5.32357e-06

           Step           Time
       12710000    25420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14215e+04    6.06930e+04    4.09552e+04    3.57787e+03   -9.55820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84361e+04    3.78350e+05    9.52801e+05   -5.81710e+04   -7.31032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13543e+04   -5.86046e+06    1.18315e+06   -4.67731e+06   -4.44524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.11178e+02    1.07582e+02    5.30558e-06

Writing checkpoint, step 12710800 at Tue Sep 10 17:35:34 2024


           Step           Time
       12715000    25430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15550e+04    5.98857e+04    4.13982e+04    3.80102e+03   -9.52600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82404e+04    3.78224e+05    9.51125e+05   -5.80812e+04   -7.31122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13391e+04   -5.86326e+06    1.18299e+06   -4.68027e+06   -4.44517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.10527e+02   -4.40030e+00    5.26369e-06

           Step           Time
       12720000    25440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17544e+04    6.04456e+04    4.08007e+04    3.71879e+03   -9.47559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80278e+04    3.77580e+05    9.47897e+05   -5.82167e+04   -7.30680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08634e+04   -5.86340e+06    1.18338e+06   -4.68002e+06   -4.44504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.11510e+02    1.14357e+01    5.34651e-06

           Step           Time
       12725000    25450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21918e+04    6.05831e+04    4.14199e+04    3.73486e+03   -9.46327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82328e+04    3.77400e+05    9.47827e+05   -5.81054e+04   -7.30599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09915e+04   -5.86118e+06    1.18585e+06   -4.67534e+06   -4.44486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13790e+02   -2.10702e+02   -1.66496e+01    5.32380e-06

           Step           Time
       12730000    25460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16934e+04    6.00338e+04    4.06923e+04    3.62550e+03   -9.25463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80803e+04    3.77993e+05    9.43529e+05   -5.81491e+04   -7.30039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11440e+04   -5.86100e+06    1.18347e+06   -4.67754e+06   -4.44489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13161e+02   -2.11019e+02   -6.40834e+01    5.38030e-06

           Step           Time
       12735000    25470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20833e+04    6.04336e+04    4.09577e+04    3.58098e+03   -9.30365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83715e+04    3.77846e+05    9.48205e+05   -5.81480e+04   -7.30012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11943e+04   -5.85490e+06    1.18181e+06   -4.67308e+06   -4.44475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12723e+02   -2.11011e+02    4.97630e+01    5.30039e-06

           Step           Time
       12740000    25480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17053e+04    6.05270e+04    4.11727e+04    3.73871e+03   -9.51186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83487e+04    3.78100e+05    9.42756e+05   -5.81734e+04   -7.29962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07402e+04   -5.86022e+06    1.18413e+06   -4.67609e+06   -4.44469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13335e+02   -2.11195e+02   -4.55567e+01    5.27016e-06

           Step           Time
       12745000    25490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15716e+04    6.03628e+04    4.09858e+04    3.63541e+03   -9.31232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82674e+04    3.77526e+05    9.43636e+05   -5.80706e+04   -7.29656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15159e+04   -5.85644e+06    1.18249e+06   -4.67395e+06   -4.44454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.10451e+02   -2.78276e+01    5.27116e-06

           Step           Time
       12750000    25500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16514e+04    5.99590e+04    4.09703e+04    3.70119e+03   -9.38769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80108e+04    3.78612e+05    9.47715e+05   -5.82249e+04   -7.30646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10446e+04   -5.86240e+06    1.18625e+06   -4.67616e+06   -4.44450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13896e+02   -2.11569e+02    2.17133e+00    5.32809e-06

           Step           Time
       12755000    25510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12238e+04    5.98491e+04    4.12264e+04    3.67388e+03   -9.47138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82553e+04    3.79448e+05    9.49186e+05   -5.81748e+04   -7.30487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09209e+04   -5.85873e+06    1.18122e+06   -4.67751e+06   -4.44438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12565e+02   -2.11206e+02    5.54806e+01    5.31739e-06

           Step           Time
       12760000    25520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17669e+04    5.93211e+04    4.12071e+04    3.57640e+03   -9.44508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81630e+04    3.79645e+05    9.47031e+05   -5.81759e+04   -7.30533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11433e+04   -5.86109e+06    1.18147e+06   -4.67962e+06   -4.44423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12633e+02   -2.11214e+02    9.47352e+00    5.38782e-06

           Step           Time
       12765000    25530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17339e+04    5.99929e+04    4.07861e+04    3.78453e+03   -9.39017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82058e+04    3.78450e+05    9.41999e+05   -5.81346e+04   -7.30046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07753e+04   -5.86225e+06    1.18136e+06   -4.68090e+06   -4.44414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12602e+02   -2.10914e+02   -8.06285e+01    5.24815e-06

           Step           Time
       12770000    25540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15851e+04    6.01554e+04    4.10801e+04    3.67450e+03   -9.49576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82504e+04    3.78456e+05    9.46213e+05   -5.81345e+04   -7.30081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09831e+04   -5.85804e+06    1.18724e+06   -4.67080e+06   -4.44419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14159e+02   -2.10913e+02    1.57284e+01    5.35466e-06

           Step           Time
       12775000    25550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13433e+04    5.99622e+04    4.11805e+04    3.64421e+03   -9.37150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83203e+04    3.78836e+05    9.46235e+05   -5.81638e+04   -7.30657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12136e+04   -5.86337e+06    1.18282e+06   -4.68055e+06   -4.44407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12990e+02   -2.11126e+02    1.29204e+01    5.23717e-06

           Step           Time
       12780000    25560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16362e+04    5.97342e+04    4.10889e+04    3.74307e+03   -9.68014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83862e+04    3.79285e+05    9.48170e+05   -5.82296e+04   -7.30863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11645e+04   -5.86333e+06    1.18484e+06   -4.67849e+06   -4.44399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13524e+02   -2.11603e+02    1.02687e+01    5.30138e-06

           Step           Time
       12785000    25570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18907e+04    5.99922e+04    4.11195e+04    3.69673e+03   -9.59475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83901e+04    3.78872e+05    9.44694e+05   -5.81249e+04   -7.30219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09816e+04   -5.86028e+06    1.17904e+06   -4.68123e+06   -4.44379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11990e+02   -2.10844e+02    5.60455e+00    5.14032e-06

           Step           Time
       12790000    25580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18050e+04    6.03094e+04    4.13860e+04    3.70997e+03   -9.50065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83088e+04    3.78452e+05    9.47162e+05   -5.81720e+04   -7.30414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11596e+04   -5.85952e+06    1.18452e+06   -4.67499e+06   -4.44371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13440e+02   -2.11185e+02    9.09692e+00    5.29731e-06

           Step           Time
       12795000    25590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15370e+04    6.02522e+04    4.12857e+04    3.73007e+03   -9.45409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83496e+04    3.77890e+05    9.45359e+05   -5.81584e+04   -7.30317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09880e+04   -5.86140e+06    1.17914e+06   -4.68225e+06   -4.44367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12016e+02   -2.11087e+02    7.35914e+00    5.25498e-06

           Step           Time
       12800000    25600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18355e+04    6.03905e+04    4.10277e+04    3.70578e+03   -9.32279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83942e+04    3.78402e+05    9.47702e+05   -5.81158e+04   -7.30119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13370e+04   -5.85583e+06    1.18342e+06   -4.67241e+06   -4.44358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13149e+02   -2.10778e+02    1.60725e+01    5.23785e-06

           Step           Time
       12805000    25610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15294e+04    5.96361e+04    4.09697e+04    3.55920e+03   -9.41564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82238e+04    3.77958e+05    9.50777e+05   -5.80961e+04   -7.31158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10061e+04   -5.86543e+06    1.18110e+06   -4.68432e+06   -4.44355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.10635e+02    1.70095e+01    5.30593e-06

           Step           Time
       12810000    25620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17762e+04    6.04420e+04    4.09026e+04    3.84317e+03   -9.61798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83612e+04    3.77951e+05    9.47478e+05   -5.81081e+04   -7.30491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10762e+04   -5.86080e+06    1.18491e+06   -4.67589e+06   -4.44343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13542e+02   -2.10722e+02   -8.90404e+00    5.34273e-06

           Step           Time
       12815000    25630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18542e+04    6.04789e+04    4.09462e+04    3.69977e+03   -9.39554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81303e+04    3.77955e+05    9.50879e+05   -5.81816e+04   -7.30596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12704e+04   -5.85833e+06    1.18617e+06   -4.67215e+06   -4.44338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13876e+02   -2.11255e+02    6.18702e+01    5.25297e-06

           Step           Time
       12820000    25640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18642e+04    6.07220e+04    4.11391e+04    3.62405e+03   -9.59953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81578e+04    3.78012e+05    9.43848e+05   -5.81723e+04   -7.30006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12446e+04   -5.85922e+06    1.18194e+06   -4.67727e+06   -4.44327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12757e+02   -2.11188e+02   -4.92914e+01    5.20380e-06

           Step           Time
       12825000    25650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20739e+04    6.02542e+04    4.12555e+04    3.64201e+03   -9.51267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80940e+04    3.77588e+05    9.48343e+05   -5.81506e+04   -7.30564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10470e+04   -5.86101e+06    1.18209e+06   -4.67891e+06   -4.44322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12797e+02   -2.11030e+02   -5.96752e+00    5.29046e-06

           Step           Time
       12830000    25660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16296e+04    6.06538e+04    4.08062e+04    3.71614e+03   -9.35805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81261e+04    3.77811e+05    9.48164e+05   -5.81813e+04   -7.30462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11216e+04   -5.86014e+06    1.18315e+06   -4.67699e+06   -4.44313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13075e+02   -2.11253e+02   -1.22501e+00    5.33582e-06

           Step           Time
       12835000    25670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17474e+04    6.01226e+04    4.11742e+04    3.64420e+03   -9.40981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81496e+04    3.78470e+05    9.48163e+05   -5.81181e+04   -7.30018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12718e+04   -5.85496e+06    1.18006e+06   -4.67490e+06   -4.44303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12259e+02   -2.10794e+02    8.01260e+00    5.20135e-06

Writing checkpoint, step 12838200 at Tue Sep 10 17:50:41 2024


           Step           Time
       12840000    25680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16814e+04    6.00812e+04    4.12689e+04    3.63435e+03   -9.45112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82904e+04    3.78018e+05    9.47807e+05   -5.82058e+04   -7.30249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12289e+04   -5.85814e+06    1.18499e+06   -4.67315e+06   -4.44299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13563e+02   -2.11430e+02    4.59564e+01    5.29295e-06

Writing checkpoint, step 12844000 at Tue Sep 10 18:05:39 2024


           Step           Time
       12845000    25690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17965e+04    6.00091e+04    4.12252e+04    3.64629e+03   -9.47905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85752e+04    3.79032e+05    9.46565e+05   -5.80850e+04   -7.30180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13260e+04   -5.85719e+06    1.18468e+06   -4.67251e+06   -4.44282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13482e+02   -2.10555e+02    1.22273e+01    5.28086e-06

           Step           Time
       12850000    25700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17364e+04    6.06119e+04    4.10567e+04    3.68804e+03   -9.54038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80434e+04    3.78201e+05    9.45715e+05   -5.81446e+04   -7.30291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10463e+04   -5.86050e+06    1.18336e+06   -4.67713e+06   -4.44278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.10987e+02   -5.44069e+01    5.26818e-06

           Step           Time
       12855000    25710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17977e+04    5.94116e+04    4.09008e+04    3.65243e+03   -9.50033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80978e+04    3.78064e+05    9.49599e+05   -5.81200e+04   -7.31010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12023e+04   -5.86500e+06    1.18642e+06   -4.67858e+06   -4.44268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13940e+02   -2.10809e+02   -9.41425e+00    5.36737e-06

           Step           Time
       12860000    25720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15656e+04    5.99674e+04    4.10456e+04    3.75433e+03   -9.48387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82000e+04    3.78569e+05    9.46219e+05   -5.81424e+04   -7.30250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08063e+04   -5.86000e+06    1.18374e+06   -4.67626e+06   -4.44255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13232e+02   -2.10971e+02   -4.30443e+00    5.31571e-06

           Step           Time
       12865000    25730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21279e+04    5.98299e+04    4.09994e+04    3.71566e+03   -9.37460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81535e+04    3.78352e+05    9.46425e+05   -5.81057e+04   -7.30171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12297e+04   -5.85836e+06    1.18383e+06   -4.67453e+06   -4.44250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13257e+02   -2.10705e+02   -3.97902e+01    5.29192e-06

           Step           Time
       12870000    25740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15964e+04    5.95908e+04    4.12831e+04    3.70001e+03   -9.70975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83844e+04    3.78606e+05    9.43368e+05   -5.81531e+04   -7.30059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07380e+04   -5.86119e+06    1.18364e+06   -4.67755e+06   -4.44241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.11048e+02   -3.52895e+01    5.34183e-06

           Step           Time
       12875000    25750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17307e+04    5.96570e+04    4.09787e+04    3.57617e+03   -9.52235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81719e+04    3.78091e+05    9.47204e+05   -5.81096e+04   -7.30305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10733e+04   -5.86020e+06    1.18627e+06   -4.67393e+06   -4.44240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13902e+02   -2.10733e+02   -5.81021e+00    5.22777e-06

           Step           Time
       12880000    25760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16950e+04    5.96415e+04    4.10485e+04    3.81886e+03   -9.33984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82867e+04    3.78981e+05    9.48184e+05   -5.81135e+04   -7.30377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09922e+04   -5.85857e+06    1.18059e+06   -4.67798e+06   -4.44214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12400e+02   -2.10761e+02   -3.23429e+01    5.26307e-06

           Step           Time
       12885000    25770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12572e+04    6.05637e+04    4.11061e+04    3.76645e+03   -9.56151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81974e+04    3.78503e+05    9.45455e+05   -5.81349e+04   -7.30080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12068e+04   -5.85844e+06    1.18505e+06   -4.67339e+06   -4.44208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13578e+02   -2.10916e+02   -3.80088e+01    5.20024e-06

           Step           Time
       12890000    25780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16426e+04    6.01317e+04    4.09232e+04    3.63564e+03   -9.36864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83045e+04    3.79046e+05    9.48350e+05   -5.81236e+04   -7.30628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12019e+04   -5.86054e+06    1.18388e+06   -4.67666e+06   -4.44203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13270e+02   -2.10834e+02   -7.57061e+00    5.32471e-06

           Step           Time
       12895000    25790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18469e+04    5.97958e+04    4.14263e+04    3.79442e+03   -9.66678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83191e+04    3.79213e+05    9.46868e+05   -5.81120e+04   -7.30139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13115e+04   -5.85659e+06    1.18285e+06   -4.67374e+06   -4.44193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.10751e+02    2.75826e+01    5.34866e-06

           Step           Time
       12900000    25800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16161e+04    6.00902e+04    4.10430e+04    3.68819e+03   -9.58537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80038e+04    3.79261e+05    9.48063e+05   -5.80863e+04   -7.30970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10144e+04   -5.86460e+06    1.18307e+06   -4.68153e+06   -4.44187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.10564e+02   -5.25607e+01    5.20539e-06

           Step           Time
       12905000    25810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17852e+04    6.01446e+04    4.10550e+04    3.68825e+03   -9.33124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82296e+04    3.77426e+05    9.50085e+05   -5.81533e+04   -7.30588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06175e+04   -5.86034e+06    1.18520e+06   -4.67514e+06   -4.44181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13618e+02   -2.11050e+02    4.59232e+01    5.20157e-06

           Step           Time
       12910000    25820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14398e+04    6.01258e+04    4.12947e+04    3.60156e+03   -9.64230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82950e+04    3.78202e+05    9.43854e+05   -5.81805e+04   -7.30194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11227e+04   -5.86183e+06    1.18145e+06   -4.68037e+06   -4.44164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12628e+02   -2.11247e+02   -1.73095e+01    5.22062e-06

           Step           Time
       12915000    25830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15770e+04    6.02078e+04    4.12521e+04    3.63565e+03   -9.65740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82657e+04    3.78087e+05    9.50361e+05   -5.81574e+04   -7.30606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07803e+04   -5.85970e+06    1.18259e+06   -4.67712e+06   -4.44156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.11080e+02    3.75508e+01    5.41156e-06

           Step           Time
       12920000    25840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20265e+04    6.03708e+04    4.11066e+04    3.62763e+03   -9.44374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82429e+04    3.78232e+05    9.50750e+05   -5.82183e+04   -7.31137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10641e+04   -5.86361e+06    1.18183e+06   -4.68178e+06   -4.44144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12727e+02   -2.11521e+02    3.51660e+01    5.10920e-06

           Step           Time
       12925000    25850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16421e+04    6.01584e+04    4.12755e+04    3.79437e+03   -9.53720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82781e+04    3.79216e+05    9.47929e+05   -5.81354e+04   -7.30610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07689e+04   -5.86071e+06    1.18385e+06   -4.67687e+06   -4.44136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.10920e+02   -8.56585e+00    5.19661e-06

           Step           Time
       12930000    25860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14866e+04    5.95800e+04    4.14181e+04    3.60067e+03   -9.42994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84384e+04    3.78886e+05    9.46262e+05   -5.81514e+04   -7.30275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10985e+04   -5.85957e+06    1.18548e+06   -4.67409e+06   -4.44133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13692e+02   -2.11036e+02    3.37482e+01    5.21831e-06

           Step           Time
       12935000    25870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17951e+04    6.04789e+04    4.11992e+04    3.79156e+03   -9.57592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84189e+04    3.78460e+05    9.47842e+05   -5.81225e+04   -7.30083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11153e+04   -5.85543e+06    1.18483e+06   -4.67060e+06   -4.44117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13520e+02   -2.10826e+02    2.25266e+01    5.09087e-06

           Step           Time
       12940000    25880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14015e+04    6.00699e+04    4.07714e+04    3.79496e+03   -9.43163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84310e+04    3.77499e+05    9.49145e+05   -5.80765e+04   -7.30415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12898e+04   -5.85926e+06    1.18344e+06   -4.67582e+06   -4.44111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.10493e+02    2.70802e+01    5.26057e-06

           Step           Time
       12945000    25890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15834e+04    5.98612e+04    4.12279e+04    3.70041e+03   -9.51464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85512e+04    3.77771e+05    9.46220e+05   -5.81207e+04   -7.30447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08612e+04   -5.86232e+06    1.18051e+06   -4.68182e+06   -4.44090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12377e+02   -2.10813e+02   -8.03469e+00    5.22577e-06

           Step           Time
       12950000    25900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18679e+04    6.04763e+04    4.13172e+04    3.59422e+03   -9.58582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81060e+04    3.77087e+05    9.47329e+05   -5.81773e+04   -7.30657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06670e+04   -5.86389e+06    1.18427e+06   -4.67961e+06   -4.44086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.11224e+02   -2.09094e+01    5.26952e-06

           Step           Time
       12955000    25910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.08890e+04    5.93865e+04    4.12771e+04    3.82345e+03   -9.45978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83382e+04    3.78248e+05    9.51288e+05   -5.82796e+04   -7.31085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07624e+04   -5.86458e+06    1.17914e+06   -4.68543e+06   -4.44075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12016e+02   -2.11966e+02    5.13702e+01    5.27996e-06

           Step           Time
       12960000    25920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14532e+04    6.08442e+04    4.06685e+04    3.64563e+03   -9.45737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83768e+04    3.78030e+05    9.52735e+05   -5.81479e+04   -7.30274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12470e+04   -5.85335e+06    1.18538e+06   -4.66796e+06   -4.44072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13667e+02   -2.11011e+02    1.07153e+02    5.32870e-06

           Step           Time
       12965000    25930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15421e+04    5.97390e+04    4.13571e+04    3.72578e+03   -9.41607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82227e+04    3.78246e+05    9.52953e+05   -5.81069e+04   -7.31112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08082e+04   -5.86205e+06    1.17982e+06   -4.68224e+06   -4.44062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12194e+02   -2.10714e+02    7.23254e+01    5.23774e-06

           Step           Time
       12970000    25940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18560e+04    6.02968e+04    4.09246e+04    3.71734e+03   -9.55216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85015e+04    3.77570e+05    9.46169e+05   -5.81527e+04   -7.29790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13040e+04   -5.85526e+06    1.17948e+06   -4.67578e+06   -4.44044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12106e+02   -2.11046e+02   -5.93315e+00    5.28958e-06

           Step           Time
       12975000    25950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15516e+04    5.97591e+04    4.11450e+04    3.72701e+03   -9.56837e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82802e+04    3.77879e+05    9.48784e+05   -5.81820e+04   -7.30777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15553e+04   -5.86284e+06    1.18569e+06   -4.67715e+06   -4.44048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13748e+02   -2.11258e+02    3.21725e+01    5.26523e-06

           Step           Time
       12980000    25960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20652e+04    6.04940e+04    4.15160e+04    3.66734e+03   -9.56129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85355e+04    3.76934e+05    9.48445e+05   -5.80963e+04   -7.30409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12067e+04   -5.85889e+06    1.18148e+06   -4.67741e+06   -4.44024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.10637e+02    3.06953e+01    5.20769e-06

           Step           Time
       12985000    25970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16040e+04    6.01928e+04    4.09602e+04    3.64861e+03   -9.34295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83414e+04    3.77796e+05    9.48164e+05   -5.81630e+04   -7.30427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13607e+04   -5.85971e+06    1.18116e+06   -4.67855e+06   -4.44023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12550e+02   -2.11120e+02    5.06382e+01    5.28788e-06

           Step           Time
       12990000    25980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22775e+04    6.01527e+04    4.06724e+04    3.62982e+03   -9.41001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80783e+04    3.76937e+05    9.44064e+05   -5.81772e+04   -7.29849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09797e+04   -5.85928e+06    1.18254e+06   -4.67674e+06   -4.44021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.11223e+02   -3.57251e+01    5.27168e-06

           Step           Time
       12995000    25990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15950e+04    6.05379e+04    4.10019e+04    3.77168e+03   -9.48087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83231e+04    3.77953e+05    9.48794e+05   -5.81437e+04   -7.30796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09769e+04   -5.86263e+06    1.18255e+06   -4.68008e+06   -4.44008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.10980e+02    2.14210e+01    5.34482e-06

           Step           Time
       13000000    26000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15247e+04    5.98173e+04    4.08526e+04    3.71213e+03   -9.48514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84175e+04    3.77942e+05    9.45234e+05   -5.81414e+04   -7.30105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10594e+04   -5.86011e+06    1.18163e+06   -4.67848e+06   -4.44001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12674e+02   -2.10963e+02   -2.14341e+01    5.24995e-06

Writing checkpoint, step 13004100 at Tue Sep 10 18:20:33 2024


           Step           Time
       13005000    26010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16020e+04    6.00727e+04    4.08735e+04    3.61427e+03   -9.47243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81916e+04    3.77560e+05    9.42954e+05   -5.80909e+04   -7.30436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11105e+04   -5.86594e+06    1.18399e+06   -4.68195e+06   -4.43997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.10598e+02   -1.16782e+02    5.16402e-06

           Step           Time
       13010000    26020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13533e+04    5.99951e+04    4.12986e+04    3.68288e+03   -9.50962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83119e+04    3.77995e+05    9.48429e+05   -5.81845e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13049e+04   -5.86050e+06    1.18298e+06   -4.67752e+06   -4.43988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.11276e+02    4.16173e+01    5.26653e-06

           Step           Time
       13015000    26030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11709e+04    6.04174e+04    4.10872e+04    3.68734e+03   -9.55967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85331e+04    3.77580e+05    9.49690e+05   -5.81625e+04   -7.31051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07822e+04   -5.86528e+06    1.18472e+06   -4.68057e+06   -4.43975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13492e+02   -2.11116e+02    2.60145e+01    5.18208e-06

           Step           Time
       13020000    26040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16256e+04    6.06794e+04    4.09272e+04    3.72943e+03   -9.26620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81688e+04    3.77815e+05    9.46846e+05   -5.81001e+04   -7.29984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11396e+04   -5.85627e+06    1.18580e+06   -4.67047e+06   -4.43968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13779e+02   -2.10664e+02    1.20775e+01    5.12793e-06

           Step           Time
       13025000    26050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15171e+04    6.00591e+04    4.13386e+04    3.50529e+03   -9.76532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84159e+04    3.79088e+05    9.48433e+05   -5.81764e+04   -7.30591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10110e+04   -5.86048e+06    1.18245e+06   -4.67803e+06   -4.43955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12891e+02   -2.11217e+02    2.76727e+01    5.17686e-06

           Step           Time
       13030000    26060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14424e+04    6.00270e+04    4.11798e+04    3.69417e+03   -9.69043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81508e+04    3.78174e+05    9.44112e+05   -5.81520e+04   -7.30241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11120e+04   -5.86236e+06    1.18469e+06   -4.67767e+06   -4.43962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13485e+02   -2.11040e+02   -3.43212e+01    5.25289e-06

           Step           Time
       13035000    26070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12084e+04    5.97678e+04    4.13250e+04    3.81382e+03   -9.51162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82559e+04    3.77884e+05    9.47084e+05   -5.82045e+04   -7.30606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10673e+04   -5.86336e+06    1.18300e+06   -4.68037e+06   -4.43948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.11421e+02    2.09405e+01    5.12373e-06

           Step           Time
       13040000    26080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15932e+04    5.97139e+04    4.15461e+04    3.69182e+03   -9.47280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80599e+04    3.77998e+05    9.47441e+05   -5.80977e+04   -7.30314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15094e+04   -5.85915e+06    1.18373e+06   -4.67542e+06   -4.43950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.10647e+02    6.15924e-01    5.10995e-06

           Step           Time
       13045000    26090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18748e+04    6.04990e+04    4.10322e+04    3.74989e+03   -9.36693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81897e+04    3.77148e+05    9.48407e+05   -5.81514e+04   -7.30309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10803e+04   -5.85863e+06    1.18347e+06   -4.67516e+06   -4.43926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.11036e+02    2.36272e+01    5.15771e-06

           Step           Time
       13050000    26100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14857e+04    5.98797e+04    4.13393e+04    3.70849e+03   -9.46258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83391e+04    3.77006e+05    9.46187e+05   -5.81606e+04   -7.30391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12310e+04   -5.86235e+06    1.18492e+06   -4.67743e+06   -4.43929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13545e+02   -2.11102e+02   -2.36261e+01    5.23624e-06

           Step           Time
       13055000    26110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12815e+04    5.99456e+04    4.10796e+04    3.70106e+03   -9.47155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82973e+04    3.78619e+05    9.51478e+05   -5.81981e+04   -7.31125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12807e+04   -5.86324e+06    1.18396e+06   -4.67928e+06   -4.43915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.11374e+02    8.79986e+01    5.21865e-06

           Step           Time
       13060000    26120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21752e+04    6.04240e+04    4.10333e+04    3.72171e+03   -9.58529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82701e+04    3.77279e+05    9.51201e+05   -5.81418e+04   -7.31007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08825e+04   -5.86282e+06    1.18616e+06   -4.67665e+06   -4.43904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13873e+02   -2.10967e+02    5.27545e+01    5.22481e-06

           Step           Time
       13065000    26130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14987e+04    5.95698e+04    4.10175e+04    3.72832e+03   -9.51080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83175e+04    3.77637e+05    9.48598e+05   -5.82571e+04   -7.30932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11806e+04   -5.86554e+06    1.18321e+06   -4.68233e+06   -4.43905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.11803e+02    3.30423e+01    5.16221e-06

           Step           Time
       13070000    26140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20161e+04    6.00616e+04    4.13750e+04    3.59022e+03   -9.69977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80487e+04    3.77164e+05    9.48492e+05   -5.81400e+04   -7.30621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08155e+04   -5.86249e+06    1.18406e+06   -4.67843e+06   -4.43893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13316e+02   -2.10953e+02   -2.63731e+01    5.14243e-06

           Step           Time
       13075000    26150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11129e+04    6.05385e+04    4.11777e+04    3.72191e+03   -9.52333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84560e+04    3.77889e+05    9.51079e+05   -5.82582e+04   -7.31407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09675e+04   -5.86691e+06    1.18304e+06   -4.68387e+06   -4.43881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13047e+02   -2.11811e+02    7.99791e+01    5.19741e-06

           Step           Time
       13080000    26160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15946e+04    6.02493e+04    4.12056e+04    3.73490e+03   -9.43808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83263e+04    3.77642e+05    9.46342e+05   -5.81765e+04   -7.30437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11456e+04   -5.86175e+06    1.18133e+06   -4.68042e+06   -4.43870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12595e+02   -2.11218e+02    1.13041e+01    5.18355e-06

           Step           Time
       13085000    26170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22958e+04    6.02131e+04    4.10725e+04    3.67665e+03   -9.55978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81564e+04    3.77745e+05    9.48037e+05   -5.80713e+04   -7.30037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12041e+04   -5.85560e+06    1.18189e+06   -4.67371e+06   -4.43864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12743e+02   -2.10456e+02   -9.95806e+00    5.18928e-06

           Step           Time
       13090000    26180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17464e+04    6.03203e+04    4.09671e+04    3.60512e+03   -9.41309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83511e+04    3.78084e+05    9.47751e+05   -5.81721e+04   -7.30428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11736e+04   -5.85986e+06    1.18300e+06   -4.67687e+06   -4.43856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.11186e+02    3.02934e+01    5.10621e-06

           Step           Time
       13095000    26190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16498e+04    5.98707e+04    4.08732e+04    3.78125e+03   -9.37465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83963e+04    3.77762e+05    9.44649e+05   -5.81100e+04   -7.29620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11201e+04   -5.85558e+06    1.18198e+06   -4.67360e+06   -4.43847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.10736e+02   -2.62002e+01    5.21664e-06

           Step           Time
       13100000    26200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13194e+04    6.10948e+04    4.11936e+04    3.62269e+03   -9.47363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81229e+04    3.77577e+05    9.54951e+05   -5.81923e+04   -7.31494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08865e+04   -5.86383e+06    1.18428e+06   -4.67955e+06   -4.43835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13375e+02   -2.11333e+02    1.15255e+02    5.12874e-06

           Step           Time
       13105000    26210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14667e+04    6.01946e+04    4.12781e+04    3.78757e+03   -9.47999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84174e+04    3.77892e+05    9.44701e+05   -5.81278e+04   -7.29778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13274e+04   -5.85632e+06    1.18532e+06   -4.67100e+06   -4.43832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13652e+02   -2.10865e+02    1.71430e+01    5.19668e-06

           Step           Time
       13110000    26220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11668e+04    6.05875e+04    4.09958e+04    3.70012e+03   -9.24540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83442e+04    3.77839e+05    9.45773e+05   -5.81061e+04   -7.30281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12967e+04   -5.86046e+06    1.18068e+06   -4.67978e+06   -4.43818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12423e+02   -2.10708e+02   -1.73540e+01    5.15777e-06

           Step           Time
       13115000    26230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15278e+04    6.06378e+04    4.13215e+04    3.66380e+03   -9.60565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80620e+04    3.77585e+05    9.45867e+05   -5.81858e+04   -7.30179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10477e+04   -5.85987e+06    1.18633e+06   -4.67353e+06   -4.43818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13918e+02   -2.11285e+02    3.74677e+00    5.14268e-06

           Step           Time
       13120000    26240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19442e+04    5.99702e+04    4.14506e+04    3.74106e+03   -9.76871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81159e+04    3.78051e+05    9.49497e+05   -5.81677e+04   -7.31129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10125e+04   -5.86544e+06    1.18120e+06   -4.68424e+06   -4.43794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.11154e+02    3.22752e+00    5.16664e-06

           Step           Time
       13125000    26250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17380e+04    5.95051e+04    4.12036e+04    3.69345e+03   -9.57891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80547e+04    3.78311e+05    9.46949e+05   -5.80799e+04   -7.30288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11307e+04   -5.85996e+06    1.17762e+06   -4.68234e+06   -4.43784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11613e+02   -2.10518e+02   -4.21834e+01    5.34071e-06

           Step           Time
       13130000    26260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17365e+04    6.04354e+04    4.12864e+04    3.69247e+03   -9.70180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83969e+04    3.77443e+05    9.46581e+05   -5.81761e+04   -7.30428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09634e+04   -5.86162e+06    1.18293e+06   -4.67869e+06   -4.43783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13018e+02   -2.11215e+02   -2.15204e+01    5.26653e-06

           Step           Time
       13135000    26270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20339e+04    6.08831e+04    4.12021e+04    3.77169e+03   -9.66945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82221e+04    3.77901e+05    9.41964e+05   -5.81117e+04   -7.29930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13390e+04   -5.85976e+06    1.18559e+06   -4.67418e+06   -4.43762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13721e+02   -2.10748e+02   -8.16148e+01    5.18457e-06

           Step           Time
       13140000    26280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13260e+04    6.01886e+04    4.12341e+04    3.63662e+03   -9.66308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81198e+04    3.79080e+05    9.46301e+05   -5.81495e+04   -7.30713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10278e+04   -5.86402e+06    1.18603e+06   -4.67800e+06   -4.43764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13837e+02   -2.11022e+02   -5.71648e+00    5.20396e-06

           Step           Time
       13145000    26290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18632e+04    5.95267e+04    4.09540e+04    3.66999e+03   -9.43838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80819e+04    3.78925e+05    9.49864e+05   -5.81084e+04   -7.31060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11025e+04   -5.86416e+06    1.18191e+06   -4.68224e+06   -4.43753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12749e+02   -2.10724e+02    7.39719e+00    5.17949e-06

           Step           Time
       13150000    26300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16018e+04    6.03128e+04    4.12119e+04    3.66688e+03   -9.65086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81066e+04    3.77992e+05    9.48722e+05   -5.80880e+04   -7.30195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12246e+04   -5.85685e+06    1.18139e+06   -4.67547e+06   -4.43743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12610e+02   -2.10576e+02   -1.38956e+01    5.16580e-06

           Step           Time
       13155000    26310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14682e+04    5.98044e+04    4.11713e+04    3.73751e+03   -9.74253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81964e+04    3.78654e+05    9.45381e+05   -5.80773e+04   -7.30286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09608e+04   -5.86131e+06    1.18544e+06   -4.67587e+06   -4.43740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13682e+02   -2.10499e+02   -3.89313e+01    5.22475e-06

           Step           Time
       13160000    26320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17672e+04    6.03902e+04    4.10837e+04    3.61267e+03   -9.64884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83516e+04    3.78207e+05    9.50298e+05   -5.81918e+04   -7.30968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08771e+04   -5.86294e+06    1.18479e+06   -4.67814e+06   -4.43718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13512e+02   -2.11329e+02    2.28738e+01    5.18023e-06

           Step           Time
       13165000    26330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20709e+04    6.01056e+04    4.08325e+04    3.63198e+03   -9.50732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81633e+04    3.77932e+05    9.50457e+05   -5.82154e+04   -7.31007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06726e+04   -5.86393e+06    1.18178e+06   -4.68215e+06   -4.43710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12714e+02   -2.11500e+02    2.69849e+00    5.10902e-06

           Step           Time
       13170000    26340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14450e+04    6.02392e+04    4.11625e+04    3.78720e+03   -9.41901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82425e+04    3.77807e+05    9.49413e+05   -5.81698e+04   -7.30667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10715e+04   -5.86109e+06    1.18169e+06   -4.67940e+06   -4.43705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12690e+02   -2.11169e+02    1.89375e+01    5.11999e-06

Writing checkpoint, step 13172800 at Tue Sep 10 18:35:34 2024


           Step           Time
       13175000    26350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18858e+04    6.04181e+04    4.10895e+04    3.66697e+03   -9.50357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80845e+04    3.78208e+05    9.48723e+05   -5.82056e+04   -7.30792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10243e+04   -5.86253e+06    1.18439e+06   -4.67814e+06   -4.43691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13405e+02   -2.11429e+02   -1.81333e+00    5.18858e-06

           Step           Time
       13180000    26360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20349e+04    6.02219e+04    4.10731e+04    3.72609e+03   -9.58892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82672e+04    3.78169e+05    9.49939e+05   -5.81406e+04   -7.30821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11995e+04   -5.86131e+06    1.18449e+06   -4.67682e+06   -4.43683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.10957e+02    1.48388e+01    5.14411e-06

           Step           Time
       13185000    26370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13153e+04    6.00926e+04    4.09354e+04    3.70717e+03   -9.42620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83278e+04    3.78313e+05    9.46079e+05   -5.80826e+04   -7.30326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09863e+04   -5.86101e+06    1.18173e+06   -4.67928e+06   -4.43679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12702e+02   -2.10537e+02   -4.04040e+00    5.16221e-06

           Step           Time
       13190000    26380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13411e+04    5.98850e+04    4.11574e+04    3.66213e+03   -9.41619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82888e+04    3.78179e+05    9.46240e+05   -5.81808e+04   -7.30408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11972e+04   -5.86172e+06    1.18434e+06   -4.67739e+06   -4.43669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13391e+02   -2.11249e+02   -8.38525e+00    5.08777e-06

           Step           Time
       13195000    26390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16504e+04    6.07091e+04    4.10808e+04    3.64099e+03   -9.53665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82191e+04    3.77802e+05    9.51895e+05   -5.81299e+04   -7.30882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06082e+04   -5.86089e+06    1.18310e+06   -4.67778e+06   -4.43657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13064e+02   -2.10880e+02    5.53974e+01    5.20858e-06

           Step           Time
       13200000    26400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13705e+04    6.01846e+04    4.11157e+04    3.65386e+03   -9.85304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82972e+04    3.78270e+05    9.45330e+05   -5.81323e+04   -7.30457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08308e+04   -5.86350e+06    1.18243e+06   -4.68107e+06   -4.43647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.10897e+02   -5.13459e+01    5.17152e-06

           Step           Time
       13205000    26410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.25262e+04    6.04417e+04    4.10628e+04    3.73728e+03   -9.48376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82618e+04    3.77554e+05    9.49215e+05   -5.81991e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10210e+04   -5.85818e+06    1.18545e+06   -4.67273e+06   -4.43633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13685e+02   -2.11382e+02    3.27751e+01    5.15456e-06

           Step           Time
       13210000    26420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16382e+04    6.04806e+04    4.06181e+04    3.52118e+03   -9.48619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80265e+04    3.78752e+05    9.44772e+05   -5.81487e+04   -7.30114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13085e+04   -5.85966e+06    1.18037e+06   -4.67929e+06   -4.43632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12341e+02   -2.11016e+02   -2.59141e+01    5.21551e-06

           Step           Time
       13215000    26430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16831e+04    6.02199e+04    4.12149e+04    3.69224e+03   -9.62565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82231e+04    3.78298e+05    9.45209e+05   -5.81033e+04   -7.30386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09021e+04   -5.86214e+06    1.18376e+06   -4.67839e+06   -4.43623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13237e+02   -2.10687e+02   -3.01530e+01    5.17490e-06

           Step           Time
       13220000    26440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17537e+04    6.07331e+04    4.06939e+04    3.60405e+03   -9.46602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81149e+04    3.79143e+05    9.43622e+05   -5.81354e+04   -7.30165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08441e+04   -5.86074e+06    1.18216e+06   -4.67858e+06   -4.43608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12815e+02   -2.10920e+02   -6.60865e+01    5.11684e-06

           Step           Time
       13225000    26450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15919e+04    5.99393e+04    4.09394e+04    3.62116e+03   -9.56978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82806e+04    3.79723e+05    9.46572e+05   -5.81534e+04   -7.30605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09372e+04   -5.86217e+06    1.18528e+06   -4.67689e+06   -4.43607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13640e+02   -2.11050e+02    4.81581e+00    5.21750e-06

           Step           Time
       13230000    26460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14246e+04    5.95864e+04    4.10237e+04    3.69308e+03   -9.54038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85571e+04    3.79049e+05    9.46354e+05   -5.81602e+04   -7.30846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11716e+04   -5.86530e+06    1.17947e+06   -4.68583e+06   -4.43587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12102e+02   -2.11100e+02   -3.75747e+01    5.04121e-06

           Step           Time
       13235000    26470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18896e+04    6.04357e+04    4.11299e+04    3.72670e+03   -9.41908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81494e+04    3.77795e+05    9.44261e+05   -5.81083e+04   -7.29891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14306e+04   -5.85762e+06    1.18257e+06   -4.67504e+06   -4.43585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.10724e+02   -3.14206e+01    5.16643e-06

           Step           Time
       13240000    26480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16454e+04    5.96523e+04    4.12177e+04    3.51729e+03   -9.61004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80555e+04    3.78542e+05    9.47726e+05   -5.82054e+04   -7.31073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09755e+04   -5.86721e+06    1.18070e+06   -4.68652e+06   -4.43579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12427e+02   -2.11428e+02   -3.67539e+01    5.06202e-06

           Step           Time
       13245000    26490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20021e+04    6.00994e+04    4.11286e+04    3.60890e+03   -9.41240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82744e+04    3.78113e+05    9.51219e+05   -5.82298e+04   -7.31103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09725e+04   -5.86326e+06    1.18562e+06   -4.67763e+06   -4.43567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13731e+02   -2.11604e+02    6.03896e+01    5.16478e-06

           Step           Time
       13250000    26500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18408e+04    6.02256e+04    4.08507e+04    3.42072e+03   -9.38895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83773e+04    3.78555e+05    9.47160e+05   -5.81207e+04   -7.30177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12216e+04   -5.85763e+06    1.18341e+06   -4.67422e+06   -4.43555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13144e+02   -2.10813e+02    8.67244e+00    5.10802e-06

           Step           Time
       13255000    26510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19067e+04    6.04340e+04    4.10536e+04    3.66721e+03   -9.55186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79147e+04    3.77430e+05    9.48979e+05   -5.81650e+04   -7.30635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08668e+04   -5.86182e+06    1.18152e+06   -4.68029e+06   -4.43545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12646e+02   -2.11134e+02   -1.71673e+01    5.12677e-06

           Step           Time
       13260000    26520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20976e+04    5.97271e+04    4.12005e+04    3.70906e+03   -9.58297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82348e+04    3.78149e+05    9.45950e+05   -5.81061e+04   -7.30328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09721e+04   -5.86093e+06    1.18438e+06   -4.67655e+06   -4.43539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13403e+02   -2.10707e+02   -7.98761e+01    5.15284e-06

           Step           Time
       13265000    26530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20983e+04    6.02902e+04    4.09182e+04    3.63095e+03   -9.57654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81104e+04    3.77759e+05    9.51000e+05   -5.81800e+04   -7.30912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09957e+04   -5.86208e+06    1.18269e+06   -4.67939e+06   -4.43529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.11243e+02    6.63712e+00    5.16731e-06

           Step           Time
       13270000    26540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15331e+04    6.00228e+04    4.09473e+04    3.62397e+03   -9.44390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81911e+04    3.78606e+05    9.44514e+05   -5.82042e+04   -7.29931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11530e+04   -5.85836e+06    1.18227e+06   -4.67609e+06   -4.43522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12844e+02   -2.11419e+02   -1.92409e+00    5.20054e-06

           Step           Time
       13275000    26550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13174e+04    6.08293e+04    4.13130e+04    3.54145e+03   -9.55058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80430e+04    3.77386e+05    9.47737e+05   -5.81263e+04   -7.30415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12546e+04   -5.86041e+06    1.18319e+06   -4.67721e+06   -4.43514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.10854e+02    2.17364e+01    5.16113e-06

           Step           Time
       13280000    26560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14398e+04    6.06107e+04    4.13464e+04    3.67808e+03   -9.55278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83145e+04    3.78865e+05    9.41195e+05   -5.81385e+04   -7.29402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11582e+04   -5.85510e+06    1.18459e+06   -4.67052e+06   -4.43505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13457e+02   -2.10943e+02   -1.60019e+01    5.14329e-06

           Step           Time
       13285000    26570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14737e+04    5.99499e+04    4.05571e+04    3.53969e+03   -9.58671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82049e+04    3.78187e+05    9.50442e+05   -5.80397e+04   -7.30624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05321e+04   -5.86099e+06    1.17983e+06   -4.68116e+06   -4.43496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12197e+02   -2.10227e+02    1.64868e+01    5.21539e-06

           Step           Time
       13290000    26580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16273e+04    6.03906e+04    4.12964e+04    3.55557e+03   -9.54567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81651e+04    3.78434e+05    9.47503e+05   -5.81637e+04   -7.30794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08547e+04   -5.86382e+06    1.18623e+06   -4.67760e+06   -4.43490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13891e+02   -2.11125e+02    2.70776e+01    5.10043e-06

           Step           Time
       13295000    26590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13698e+04    6.00721e+04    4.09163e+04    3.69715e+03   -9.54872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82975e+04    3.78763e+05    9.50362e+05   -5.81272e+04   -7.31004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08903e+04   -5.86335e+06    1.18119e+06   -4.68215e+06   -4.43480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12558e+02   -2.10861e+02    3.68456e+01    5.17978e-06

           Step           Time
       13300000    26600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13480e+04    5.92235e+04    4.11916e+04    3.83978e+03   -9.32732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84044e+04    3.78688e+05    9.48848e+05   -5.81117e+04   -7.30485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09774e+04   -5.85977e+06    1.17996e+06   -4.67981e+06   -4.43474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12233e+02   -2.10748e+02    4.20784e+00    5.17731e-06

           Step           Time
       13305000    26610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14474e+04    5.98628e+04    4.10230e+04    3.76224e+03   -9.61176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81835e+04    3.79233e+05    9.48637e+05   -5.81100e+04   -7.30401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12373e+04   -5.85834e+06    1.18266e+06   -4.67569e+06   -4.43462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12946e+02   -2.10736e+02    1.54418e+01    5.14972e-06

           Step           Time
       13310000    26620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17368e+04    5.94525e+04    4.10098e+04    3.58208e+03   -9.45729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83618e+04    3.79046e+05    9.53401e+05   -5.81372e+04   -7.31397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14324e+04   -5.86354e+06    1.18328e+06   -4.68026e+06   -4.43449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13111e+02   -2.10933e+02    2.86574e+01    5.18865e-06

           Step           Time
       13315000    26630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15311e+04    6.00709e+04    4.09444e+04    3.66065e+03   -9.55204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82155e+04    3.78593e+05    9.44467e+05   -5.81093e+04   -7.30005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15491e+04   -5.85868e+06    1.17993e+06   -4.67875e+06   -4.43442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12225e+02   -2.10731e+02   -1.44792e+01    5.17765e-06

           Step           Time
       13320000    26640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15825e+04    6.00572e+04    4.12850e+04    3.67427e+03   -9.59549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82742e+04    3.78138e+05    9.46665e+05   -5.81495e+04   -7.30304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12534e+04   -5.85985e+06    1.18377e+06   -4.67608e+06   -4.43435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13242e+02   -2.11022e+02   -4.02058e+00    5.05502e-06

           Step           Time
       13325000    26650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15254e+04    5.94743e+04    4.12528e+04    3.65264e+03   -9.47804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83822e+04    3.78209e+05    9.51535e+05   -5.81677e+04   -7.31272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09791e+04   -5.86535e+06    1.18137e+06   -4.68398e+06   -4.43427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.11154e+02    4.67730e+01    5.09352e-06

           Step           Time
       13330000    26660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12641e+04    5.97793e+04    4.12312e+04    3.74931e+03   -9.48566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83053e+04    3.78659e+05    9.46859e+05   -5.82029e+04   -7.30731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08948e+04   -5.86426e+06    1.18147e+06   -4.68278e+06   -4.43414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12633e+02   -2.11409e+02    8.89126e-01    5.19174e-06

           Step           Time
       13335000    26670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14855e+04    5.98398e+04    4.14539e+04    3.77969e+03   -9.74449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79817e+04    3.78443e+05    9.45373e+05   -5.80327e+04   -7.29826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14268e+04   -5.85626e+06    1.18364e+06   -4.67262e+06   -4.43408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.10176e+02   -3.70550e+01    5.16722e-06

           Step           Time
       13340000    26680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17962e+04    6.02842e+04    4.09961e+04    3.61430e+03   -9.40956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80357e+04    3.78140e+05    9.48811e+05   -5.81631e+04   -7.30332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11487e+04   -5.85806e+06    1.18210e+06   -4.67596e+06   -4.43401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.11121e+02    1.97296e+01    5.12191e-06

Writing checkpoint, step 13341400 at Tue Sep 10 18:50:34 2024


           Step           Time
       13345000    26690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18957e+04    5.99117e+04    4.10812e+04    3.76090e+03   -9.46954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80991e+04    3.77767e+05    9.45908e+05   -5.82246e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09658e+04   -5.86366e+06    1.17947e+06   -4.68419e+06   -4.43381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12104e+02   -2.11567e+02   -2.10451e+01    5.06276e-06

           Step           Time
       13350000    26700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19527e+04    6.02078e+04    4.10654e+04    3.69850e+03   -9.24172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82696e+04    3.77873e+05    9.42756e+05   -5.81109e+04   -7.29383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10672e+04   -5.85429e+06    1.18223e+06   -4.67206e+06   -4.43375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.10742e+02   -3.43483e+01    5.26596e-06

           Step           Time
       13355000    26710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17394e+04    6.07747e+04    4.10490e+04    3.69712e+03   -9.55930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80418e+04    3.78060e+05    9.46567e+05   -5.81662e+04   -7.30137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12299e+04   -5.85794e+06    1.18314e+06   -4.67480e+06   -4.43363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.11143e+02    4.11600e+00    5.16384e-06

           Step           Time
       13360000    26720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15903e+04    6.02387e+04    4.11277e+04    3.71858e+03   -9.54633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81944e+04    3.78636e+05    9.45662e+05   -5.81699e+04   -7.30096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08630e+04   -5.85865e+06    1.18210e+06   -4.67655e+06   -4.43350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.11170e+02   -2.85098e+01    5.13319e-06

           Step           Time
       13365000    26730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18440e+04    5.99887e+04    4.11596e+04    3.69628e+03   -9.43875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81066e+04    3.78086e+05    9.48693e+05   -5.82032e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10097e+04   -5.86042e+06    1.18266e+06   -4.67776e+06   -4.43346e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.11411e+02    2.00242e+01    5.01973e-06

           Step           Time
       13370000    26740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14078e+04    5.99815e+04    4.07974e+04    3.62671e+03   -9.51004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81389e+04    3.78740e+05    9.46383e+05   -5.81638e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07485e+04   -5.86559e+06    1.18235e+06   -4.68324e+06   -4.43335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.11126e+02   -6.55756e+01    5.17623e-06

           Step           Time
       13375000    26750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18701e+04    5.97251e+04    4.07805e+04    3.78764e+03   -9.46541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80677e+04    3.78588e+05    9.48549e+05   -5.81560e+04   -7.30592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11627e+04   -5.86101e+06    1.18148e+06   -4.67953e+06   -4.43331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.11069e+02    1.78841e+01    5.15935e-06

           Step           Time
       13380000    26760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20821e+04    5.96075e+04    4.11594e+04    3.62322e+03   -9.53765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81887e+04    3.78914e+05    9.48592e+05   -5.82117e+04   -7.30932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10352e+04   -5.86387e+06    1.18468e+06   -4.67919e+06   -4.43320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13480e+02   -2.11473e+02   -1.40083e+01    5.12191e-06

           Step           Time
       13385000    26770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17215e+04    5.96109e+04    4.11504e+04    3.67103e+03   -9.47023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83395e+04    3.78453e+05    9.43753e+05   -5.81112e+04   -7.30169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10108e+04   -5.86156e+06    1.18432e+06   -4.67724e+06   -4.43317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13386e+02   -2.10745e+02   -3.73264e+01    5.23419e-06

           Step           Time
       13390000    26780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17521e+04    6.06322e+04    4.12964e+04    3.70809e+03   -9.46351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79561e+04    3.78106e+05    9.45163e+05   -5.81365e+04   -7.30271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12864e+04   -5.86041e+06    1.18188e+06   -4.67853e+06   -4.43297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.10928e+02   -4.96512e+01    5.11190e-06

           Step           Time
       13395000    26790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14425e+04    5.98045e+04    4.08774e+04    3.60202e+03   -9.56323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82850e+04    3.78637e+05    9.44430e+05   -5.81111e+04   -7.30201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08850e+04   -5.86172e+06    1.18164e+06   -4.68008e+06   -4.43296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.10744e+02   -2.48992e+01    5.06158e-06

           Step           Time
       13400000    26800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17874e+04    6.02941e+04    4.13492e+04    3.79847e+03   -9.42721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80237e+04    3.78710e+05    9.44120e+05   -5.82178e+04   -7.30019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10160e+04   -5.85874e+06    1.18422e+06   -4.67452e+06   -4.43279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13360e+02   -2.11518e+02   -2.94150e+01    5.19520e-06

           Step           Time
       13405000    26810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19874e+04    5.98787e+04    4.07819e+04    3.69455e+03   -9.45751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82228e+04    3.78453e+05    9.45933e+05   -5.81876e+04   -7.30138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12260e+04   -5.85885e+06    1.18585e+06   -4.67300e+06   -4.43280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13790e+02   -2.11299e+02   -1.11633e+00    5.23180e-06

           Step           Time
       13410000    26820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12028e+04    6.09840e+04    4.07750e+04    3.64008e+03   -9.26000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81187e+04    3.78047e+05    9.47733e+05   -5.81857e+04   -7.30467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10386e+04   -5.86057e+06    1.17862e+06   -4.68196e+06   -4.43264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11877e+02   -2.11285e+02    1.04710e+01    5.09851e-06

           Step           Time
       13415000    26830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17586e+04    6.03272e+04    4.11871e+04    3.75226e+03   -9.55597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81120e+04    3.78689e+05    9.42398e+05   -5.81063e+04   -7.29573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11636e+04   -5.85601e+06    1.18214e+06   -4.67387e+06   -4.43260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.10709e+02   -7.58630e+01    5.16303e-06

           Step           Time
       13420000    26840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20282e+04    6.05613e+04    4.12980e+04    3.68723e+03   -9.56036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84538e+04    3.78135e+05    9.46886e+05   -5.82386e+04   -7.30566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06685e+04   -5.86174e+06    1.18329e+06   -4.67845e+06   -4.43238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13115e+02   -2.11668e+02   -7.60039e+00    5.11889e-06

           Step           Time
       13425000    26850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16811e+04    6.04169e+04    4.13819e+04    3.65999e+03   -9.53929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82923e+04    3.78167e+05    9.46346e+05   -5.80337e+04   -7.29864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14061e+04   -5.85486e+06    1.18306e+06   -4.67180e+06   -4.43235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13053e+02   -2.10184e+02   -4.10371e+01    5.20227e-06

           Step           Time
       13430000    26860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13992e+04    6.00971e+04    4.10105e+04    3.73190e+03   -9.47844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85461e+04    3.78689e+05    9.43463e+05   -5.82046e+04   -7.30169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08068e+04   -5.86163e+06    1.18390e+06   -4.67773e+06   -4.43234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13275e+02   -2.11422e+02   -1.01291e+01    5.10681e-06

           Step           Time
       13435000    26870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18893e+04    6.02821e+04    4.15691e+04    3.71891e+03   -9.54144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80796e+04    3.78292e+05    9.46401e+05   -5.81897e+04   -7.30366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12513e+04   -5.85991e+06    1.18573e+06   -4.67419e+06   -4.43219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13758e+02   -2.11314e+02    9.40845e+00    5.21218e-06

           Step           Time
       13440000    26880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17128e+04    5.99197e+04    4.07612e+04    3.74398e+03   -9.62777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82290e+04    3.78520e+05    9.44320e+05   -5.81453e+04   -7.29790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10810e+04   -5.85738e+06    1.18342e+06   -4.67396e+06   -4.43213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13148e+02   -2.10992e+02    3.93611e-01    5.19606e-06

           Step           Time
       13445000    26890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18756e+04    6.04450e+04    4.10633e+04    3.76869e+03   -9.60955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84892e+04    3.78010e+05    9.48647e+05   -5.81313e+04   -7.30195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11210e+04   -5.85627e+06    1.18580e+06   -4.67048e+06   -4.43200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13776e+02   -2.10890e+02    5.63226e+01    5.15445e-06

           Step           Time
       13450000    26900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18008e+04    6.02174e+04    4.15808e+04    3.70290e+03   -9.64535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82045e+04    3.78630e+05    9.49322e+05   -5.81199e+04   -7.30497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11910e+04   -5.85809e+06    1.17970e+06   -4.67839e+06   -4.43189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12163e+02   -2.10808e+02    5.77131e+01    5.15905e-06

           Step           Time
       13455000    26910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16103e+04    6.01821e+04    4.12442e+04    3.76261e+03   -9.43791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82369e+04    3.78439e+05    9.45556e+05   -5.81022e+04   -7.30036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10546e+04   -5.85781e+06    1.18396e+06   -4.67386e+06   -4.43189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.10679e+02   -2.57620e+01    5.22463e-06

           Step           Time
       13460000    26920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12470e+04    6.02116e+04    4.13933e+04    3.53935e+03   -9.73999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80835e+04    3.78645e+05    9.46296e+05   -5.81671e+04   -7.30560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08302e+04   -5.86326e+06    1.18097e+06   -4.68229e+06   -4.43178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12500e+02   -2.11150e+02   -8.74191e+00    5.14139e-06

           Step           Time
       13465000    26930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14981e+04    5.99860e+04    4.12962e+04    3.58868e+03   -9.62733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83493e+04    3.78987e+05    9.50747e+05   -5.81823e+04   -7.31313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10174e+04   -5.86547e+06    1.18034e+06   -4.68514e+06   -4.43168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12332e+02   -2.11260e+02    6.56661e+01    5.01636e-06

           Step           Time
       13470000    26940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12727e+04    6.04344e+04    4.12742e+04    3.77573e+03   -9.55249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82691e+04    3.78799e+05    9.50064e+05   -5.82075e+04   -7.30885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10751e+04   -5.86165e+06    1.18314e+06   -4.67851e+06   -4.43154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.11443e+02    4.87260e+01    5.19358e-06

           Step           Time
       13475000    26950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23832e+04    6.01376e+04    4.10502e+04    3.69665e+03   -9.55234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81607e+04    3.78465e+05    9.45084e+05   -5.81578e+04   -7.30250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10489e+04   -5.86018e+06    1.18406e+06   -4.67612e+06   -4.43149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13318e+02   -2.11082e+02   -5.75012e+01    5.20853e-06

           Step           Time
       13480000    26960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19329e+04    6.03465e+04    4.09275e+04    3.68337e+03   -9.63562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81255e+04    3.77986e+05    9.50842e+05   -5.81453e+04   -7.31031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12485e+04   -5.86300e+06    1.18196e+06   -4.68104e+06   -4.43138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12762e+02   -2.10992e+02    3.46988e+01    5.17238e-06

           Step           Time
       13485000    26970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15149e+04    6.02938e+04    4.11731e+04    3.75382e+03   -9.51682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82441e+04    3.79036e+05    9.45639e+05   -5.81464e+04   -7.30212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12152e+04   -5.85892e+06    1.18398e+06   -4.67493e+06   -4.43144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13296e+02   -2.11000e+02    6.55967e+00    5.13808e-06

           Step           Time
       13490000    26980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13841e+04    6.01791e+04    4.11483e+04    3.64871e+03   -9.77988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80520e+04    3.78949e+05    9.45963e+05   -5.81609e+04   -7.30128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13250e+04   -5.85857e+06    1.18281e+06   -4.67576e+06   -4.43128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.11105e+02   -6.16698e+00    5.13527e-06

           Step           Time
       13495000    26990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15526e+04    6.04602e+04    4.10161e+04    3.78306e+03   -9.44688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81804e+04    3.78582e+05    9.46068e+05   -5.80543e+04   -7.30353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10597e+04   -5.86033e+06    1.18652e+06   -4.67381e+06   -4.43111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13967e+02   -2.10332e+02   -4.53791e+01    5.13245e-06

           Step           Time
       13500000    27000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15082e+04    6.04511e+04    4.11722e+04    3.76947e+03   -9.53592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82214e+04    3.78477e+05    9.51056e+05   -5.80992e+04   -7.30697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10756e+04   -5.85887e+06    1.18262e+06   -4.67624e+06   -4.43106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12937e+02   -2.10657e+02    1.14350e+01    5.23529e-06

           Step           Time
       13505000    27010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16239e+04    6.05338e+04    4.10122e+04    3.63550e+03   -9.57362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85669e+04    3.78647e+05    9.46503e+05   -5.81992e+04   -7.30244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09508e+04   -5.85874e+06    1.18218e+06   -4.67657e+06   -4.43090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.11382e+02    4.80158e+01    5.14227e-06

           Step           Time
       13510000    27020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17792e+04    6.01763e+04    4.11667e+04    3.62875e+03   -9.51536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81515e+04    3.77888e+05    9.46680e+05   -5.80930e+04   -7.30426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09112e+04   -5.86149e+06    1.18240e+06   -4.67909e+06   -4.43086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.10613e+02   -3.88646e+01    5.21194e-06

Writing checkpoint, step 13510200 at Tue Sep 10 19:05:34 2024


           Step           Time
       13515000    27030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17524e+04    6.01820e+04    4.08948e+04    3.54286e+03   -9.43709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82996e+04    3.77637e+05    9.46609e+05   -5.80608e+04   -7.30280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08095e+04   -5.86057e+06    1.18326e+06   -4.67731e+06   -4.43077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.10379e+02   -1.97701e+01    5.25261e-06

           Step           Time
       13520000    27040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19683e+04    6.10786e+04    4.11583e+04    3.60460e+03   -9.43149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80799e+04    3.77704e+05    9.45889e+05   -5.81051e+04   -7.30006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12810e+04   -5.85683e+06    1.18318e+06   -4.67365e+06   -4.43064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.10700e+02   -4.45690e+01    5.20380e-06

           Step           Time
       13525000    27050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15618e+04    6.01930e+04    4.11642e+04    3.86955e+03   -9.62064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82396e+04    3.78399e+05    9.47616e+05   -5.81824e+04   -7.30850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12498e+04   -5.86401e+06    1.18161e+06   -4.68240e+06   -4.43051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.11261e+02   -3.69099e+01    5.15943e-06

           Step           Time
       13530000    27060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19104e+04    5.94079e+04    4.12848e+04    3.70049e+03   -9.50753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84430e+04    3.77630e+05    9.51170e+05   -5.81442e+04   -7.31046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08288e+04   -5.86373e+06    1.18249e+06   -4.68124e+06   -4.43055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.10984e+02    1.91764e+01    5.15978e-06

           Step           Time
       13535000    27070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16868e+04    5.96483e+04    4.14288e+04    3.91650e+03   -9.82281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83739e+04    3.78643e+05    9.45420e+05   -5.81261e+04   -7.30185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12374e+04   -5.85944e+06    1.18263e+06   -4.67682e+06   -4.43047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.10853e+02   -4.16591e+01    5.25064e-06

           Step           Time
       13540000    27080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23790e+04    5.97668e+04    4.12962e+04    3.58097e+03   -9.58529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84662e+04    3.77941e+05    9.54976e+05   -5.81438e+04   -7.31100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12582e+04   -5.85906e+06    1.18368e+06   -4.67538e+06   -4.43028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.10980e+02    9.35921e+01    5.13803e-06

           Step           Time
       13545000    27090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19220e+04    6.01026e+04    4.10386e+04    3.58418e+03   -9.60783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82760e+04    3.78633e+05    9.47526e+05   -5.81184e+04   -7.30192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10199e+04   -5.85754e+06    1.18223e+06   -4.67531e+06   -4.43021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.10797e+02   -3.91512e+00    5.18009e-06

           Step           Time
       13550000    27100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17964e+04    6.08365e+04    4.14150e+04    3.69229e+03   -9.31175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81541e+04    3.78483e+05    9.46310e+05   -5.80721e+04   -7.29875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11982e+04   -5.85425e+06    1.18678e+06   -4.66747e+06   -4.43018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14038e+02   -2.10461e+02   -1.32741e+01    5.18242e-06

           Step           Time
       13555000    27110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17744e+04    5.98894e+04    4.09099e+04    3.51216e+03   -9.33404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81852e+04    3.78012e+05    9.44795e+05   -5.81421e+04   -7.30303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09328e+04   -5.86250e+06    1.18176e+06   -4.68074e+06   -4.43004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12708e+02   -2.10969e+02   -4.37419e+01    5.19532e-06

           Step           Time
       13560000    27120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13715e+04    5.97237e+04    4.10895e+04    3.64061e+03   -9.51088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82929e+04    3.79065e+05    9.44495e+05   -5.82396e+04   -7.30475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07111e+04   -5.86412e+06    1.17845e+06   -4.68566e+06   -4.42989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11834e+02   -2.11676e+02   -9.92563e+00    5.15819e-06

           Step           Time
       13565000    27130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17784e+04    6.01191e+04    4.12386e+04    3.77411e+03   -9.44705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84210e+04    3.78142e+05    9.50107e+05   -5.81180e+04   -7.30664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14168e+04   -5.85920e+06    1.18453e+06   -4.67468e+06   -4.42980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13441e+02   -2.10794e+02    9.07301e+00    5.15712e-06

           Step           Time
       13570000    27140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18255e+04    5.99916e+04    4.11521e+04    3.80032e+03   -9.40441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80380e+04    3.77556e+05    9.46969e+05   -5.80764e+04   -7.29836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13912e+04   -5.85512e+06    1.18195e+06   -4.67318e+06   -4.42978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.10493e+02    2.32406e+01    5.19421e-06

           Step           Time
       13575000    27150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17770e+04    5.97939e+04    4.08766e+04    3.79841e+03   -9.61920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80380e+04    3.77794e+05    9.45573e+05   -5.81396e+04   -7.30258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08323e+04   -5.86185e+06    1.18292e+06   -4.67893e+06   -4.42964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.10950e+02   -5.02604e+01    5.16936e-06

           Step           Time
       13580000    27160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11490e+04    6.04559e+04    4.10969e+04    3.65634e+03   -9.66246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84086e+04    3.78269e+05    9.50795e+05   -5.81175e+04   -7.30863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13946e+04   -5.86118e+06    1.18122e+06   -4.67996e+06   -4.42953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12565e+02   -2.10790e+02    3.15832e+01    5.17127e-06

           Step           Time
       13585000    27170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12497e+04    5.99765e+04    4.10432e+04    3.70760e+03   -9.43114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84416e+04    3.78293e+05    9.47936e+05   -5.81058e+04   -7.30361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08382e+04   -5.85966e+06    1.18190e+06   -4.67776e+06   -4.42951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12745e+02   -2.10706e+02    9.81623e+00    5.26067e-06

           Step           Time
       13590000    27180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17718e+04    5.98791e+04    4.10109e+04    3.59536e+03   -9.56062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83439e+04    3.78143e+05    9.45667e+05   -5.81596e+04   -7.30297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10083e+04   -5.86127e+06    1.18171e+06   -4.67955e+06   -4.42940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12696e+02   -2.11095e+02    1.15612e+00    5.26698e-06

           Step           Time
       13595000    27190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14160e+04    6.03653e+04    4.15087e+04    3.73492e+03   -9.64070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84245e+04    3.78756e+05    9.42353e+05   -5.80876e+04   -7.29184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14012e+04   -5.85160e+06    1.18759e+06   -4.66402e+06   -4.42931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14250e+02   -2.10574e+02   -1.61741e+01    5.18010e-06

           Step           Time
       13600000    27200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19369e+04    5.99169e+04    4.10137e+04    3.61597e+03   -9.56080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83854e+04    3.78256e+05    9.48521e+05   -5.81135e+04   -7.30820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10317e+04   -5.86320e+06    1.18418e+06   -4.67902e+06   -4.42918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.10761e+02    1.60698e+01    5.23891e-06

           Step           Time
       13605000    27210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17545e+04    6.07559e+04    4.11779e+04    3.74059e+03   -9.55134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82769e+04    3.76737e+05    9.49673e+05   -5.81583e+04   -7.30608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08508e+04   -5.86082e+06    1.18191e+06   -4.67892e+06   -4.42915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12747e+02   -2.11086e+02    3.58405e+01    5.16407e-06

           Step           Time
       13610000    27220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16948e+04    5.96261e+04    4.10854e+04    3.70021e+03   -9.36180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81578e+04    3.77556e+05    9.45939e+05   -5.80484e+04   -7.30286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10511e+04   -5.86146e+06    1.18051e+06   -4.68095e+06   -4.42900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12378e+02   -2.10290e+02   -9.24284e+01    5.18638e-06

           Step           Time
       13615000    27230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14332e+04    5.94940e+04    4.12219e+04    3.71577e+03   -9.60551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85246e+04    3.78218e+05    9.45613e+05   -5.81984e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07264e+04   -5.86302e+06    1.18079e+06   -4.68223e+06   -4.42893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12451e+02   -2.11377e+02    4.86698e-02    5.15884e-06

           Step           Time
       13620000    27240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16758e+04    6.05106e+04    4.06097e+04    3.54037e+03   -9.31098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83293e+04    3.78777e+05    9.45719e+05   -5.80824e+04   -7.29809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10769e+04   -5.85524e+06    1.18427e+06   -4.67097e+06   -4.42886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.10536e+02   -1.83248e+01    5.13733e-06

           Step           Time
       13625000    27250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18209e+04    5.98141e+04    4.13426e+04    3.57018e+03   -9.33200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82941e+04    3.77754e+05    9.47144e+05   -5.81644e+04   -7.30430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11450e+04   -5.86091e+06    1.18279e+06   -4.67811e+06   -4.42878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.11130e+02    1.98362e+01    5.11028e-06

           Step           Time
       13630000    27260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11787e+04    6.10819e+04    4.09755e+04    3.65635e+03   -9.42243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83854e+04    3.77728e+05    9.44688e+05   -5.81283e+04   -7.30043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10963e+04   -5.85919e+06    1.18434e+06   -4.67486e+06   -4.42869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13391e+02   -2.10868e+02   -8.89626e+00    5.15652e-06

           Step           Time
       13635000    27270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14766e+04    6.00276e+04    4.11104e+04    3.73963e+03   -9.51193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84826e+04    3.77713e+05    9.46475e+05   -5.81669e+04   -7.30715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08615e+04   -5.86494e+06    1.18108e+06   -4.68386e+06   -4.42861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12528e+02   -2.11148e+02   -2.26791e+01    5.08186e-06

           Step           Time
       13640000    27280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15124e+04    6.05357e+04    4.13049e+04    3.56990e+03   -9.39753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83217e+04    3.78669e+05    9.42720e+05   -5.82115e+04   -7.29458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09384e+04   -5.85462e+06    1.18295e+06   -4.67167e+06   -4.42846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.11472e+02   -8.73194e+00    5.21536e-06

           Step           Time
       13645000    27290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19308e+04    6.02832e+04    4.11480e+04    3.68587e+03   -9.50773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79178e+04    3.77996e+05    9.45363e+05   -5.81765e+04   -7.29933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12861e+04   -5.85741e+06    1.18432e+06   -4.67309e+06   -4.42847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13386e+02   -2.11218e+02   -2.85785e+01    5.24733e-06

           Step           Time
       13650000    27300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14232e+04    6.03877e+04    4.11762e+04    3.65020e+03   -9.56747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81665e+04    3.78483e+05    9.44577e+05   -5.81804e+04   -7.30099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08549e+04   -5.86002e+06    1.18363e+06   -4.67639e+06   -4.42831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.11246e+02   -6.06365e+00    5.16084e-06

           Step           Time
       13655000    27310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18398e+04    6.06207e+04    4.14347e+04    3.65898e+03   -9.68877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82524e+04    3.78248e+05    9.49481e+05   -5.81153e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11979e+04   -5.85665e+06    1.18428e+06   -4.67236e+06   -4.42824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13376e+02   -2.10774e+02    7.27348e-01    5.05872e-06

           Step           Time
       13660000    27320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15695e+04    6.03973e+04    4.11524e+04    3.71210e+03   -9.55312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81528e+04    3.78727e+05    9.43238e+05   -5.81437e+04   -7.29769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10605e+04   -5.85738e+06    1.18829e+06   -4.66909e+06   -4.42817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14436e+02   -2.10980e+02   -8.74263e+00    5.18856e-06

           Step           Time
       13665000    27330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16733e+04    6.02843e+04    4.11834e+04    3.65229e+03   -9.46367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83846e+04    3.77955e+05    9.47265e+05   -5.81587e+04   -7.30363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09044e+04   -5.85995e+06    1.18404e+06   -4.67590e+06   -4.42805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.11089e+02    9.94365e+00    5.16812e-06

           Step           Time
       13670000    27340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10309e+04    6.04206e+04    4.10878e+04    3.70683e+03   -9.51791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85070e+04    3.78868e+05    9.46629e+05   -5.81849e+04   -7.30348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07961e+04   -5.86013e+06    1.18437e+06   -4.67576e+06   -4.42798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13400e+02   -2.11279e+02    5.02693e+01    5.12291e-06

           Step           Time
       13675000    27350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18149e+04    6.00162e+04    4.13047e+04    3.82897e+03   -9.58620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80326e+04    3.77690e+05    9.43193e+05   -5.80865e+04   -7.29795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12388e+04   -5.85851e+06    1.18201e+06   -4.67650e+06   -4.42790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12775e+02   -2.10566e+02   -8.66024e+01    5.12630e-06

Writing checkpoint, step 13678900 at Tue Sep 10 19:20:34 2024


           Step           Time
       13680000    27360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15508e+04    5.94232e+04    4.10322e+04    3.79185e+03   -9.37036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81473e+04    3.79024e+05    9.45846e+05   -5.82725e+04   -7.30761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07642e+04   -5.86567e+06    1.18435e+06   -4.68133e+06   -4.42780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.11915e+02   -1.51193e+01    5.09181e-06

           Step           Time
       13685000    27370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13883e+04    6.03323e+04    4.09893e+04    3.66113e+03   -9.68499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81642e+04    3.78325e+05    9.47702e+05   -5.81515e+04   -7.30482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08413e+04   -5.86125e+06    1.18196e+06   -4.67929e+06   -4.42778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12762e+02   -2.11037e+02   -2.10078e+01    5.13828e-06

           Step           Time
       13690000    27380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14766e+04    6.03835e+04    4.09815e+04    3.73902e+03   -9.52156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84281e+04    3.78574e+05    9.42739e+05   -5.82361e+04   -7.29794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13650e+04   -5.85801e+06    1.18515e+06   -4.67286e+06   -4.42759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13606e+02   -2.11650e+02   -5.80069e+00    5.04824e-06

           Step           Time
       13695000    27390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21736e+04    6.03077e+04    4.12430e+04    3.71276e+03   -9.38866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83437e+04    3.78613e+05    9.49602e+05   -5.80848e+04   -7.30515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12986e+04   -5.85733e+06    1.18597e+06   -4.67136e+06   -4.42757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13821e+02   -2.10553e+02    2.30347e+01    5.14046e-06

           Step           Time
       13700000    27400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17005e+04    6.03737e+04    4.12732e+04    3.63779e+03   -9.51492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80854e+04    3.77983e+05    9.46818e+05   -5.81562e+04   -7.30283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09582e+04   -5.85967e+06    1.18261e+06   -4.67706e+06   -4.42749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.11071e+02   -2.76833e+00    5.18201e-06

           Step           Time
       13705000    27410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18338e+04    6.01942e+04    4.14007e+04    3.59516e+03   -9.56214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83174e+04    3.78552e+05    9.46080e+05   -5.81605e+04   -7.30098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10140e+04   -5.85771e+06    1.18188e+06   -4.67583e+06   -4.42734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.11102e+02    8.13210e+00    5.12222e-06

           Step           Time
       13710000    27420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15800e+04    5.99668e+04    4.10521e+04    3.70550e+03   -9.63393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83963e+04    3.78621e+05    9.46355e+05   -5.81325e+04   -7.30187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10211e+04   -5.85894e+06    1.18227e+06   -4.67667e+06   -4.42731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.10899e+02    2.11385e+01    5.12037e-06

           Step           Time
       13715000    27430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18860e+04    5.97324e+04    4.10387e+04    3.59856e+03   -9.45126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81699e+04    3.79024e+05    9.47077e+05   -5.81324e+04   -7.30406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11221e+04   -5.86000e+06    1.18273e+06   -4.67727e+06   -4.42723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12965e+02   -2.10898e+02   -2.74544e+01    5.08650e-06

           Step           Time
       13720000    27440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16298e+04    6.06043e+04    4.08839e+04    3.76082e+03   -9.48306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80102e+04    3.77918e+05    9.49416e+05   -5.81060e+04   -7.30214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11989e+04   -5.85630e+06    1.18214e+06   -4.67416e+06   -4.42711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.10707e+02    3.25371e+01    5.11105e-06

           Step           Time
       13725000    27450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16694e+04    6.00857e+04    4.11454e+04    3.74229e+03   -9.38021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81507e+04    3.77744e+05    9.41898e+05   -5.81113e+04   -7.29577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10777e+04   -5.85775e+06    1.18413e+06   -4.67362e+06   -4.42709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13335e+02   -2.10745e+02   -4.73312e+01    5.08769e-06

           Step           Time
       13730000    27460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13931e+04    5.99915e+04    4.13521e+04    3.71485e+03   -9.50489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86008e+04    3.78228e+05    9.46138e+05   -5.82176e+04   -7.30336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11154e+04   -5.86055e+06    1.18135e+06   -4.67920e+06   -4.42691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12601e+02   -2.11516e+02    2.27656e+01    5.01269e-06

           Step           Time
       13735000    27470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18465e+04    6.03198e+04    4.12827e+04    3.72611e+03   -9.51409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79931e+04    3.78089e+05    9.48043e+05   -5.81213e+04   -7.30813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09833e+04   -5.86349e+06    1.18280e+06   -4.68068e+06   -4.42690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.10818e+02   -2.57717e+01    5.16098e-06

           Step           Time
       13740000    27480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16692e+04    6.02297e+04    4.13502e+04    3.62697e+03   -9.47677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81367e+04    3.78452e+05    9.46160e+05   -5.81497e+04   -7.29987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13652e+04   -5.85650e+06    1.18323e+06   -4.67328e+06   -4.42682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13097e+02   -2.11023e+02   -9.72856e+00    5.15372e-06

           Step           Time
       13745000    27490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15501e+04    6.06057e+04    4.11253e+04    3.66370e+03   -9.33902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80950e+04    3.77911e+05    9.45641e+05   -5.81587e+04   -7.30330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09882e+04   -5.86122e+06    1.18405e+06   -4.67717e+06   -4.42677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13314e+02   -2.11089e+02   -2.82553e+01    5.07550e-06

           Step           Time
       13750000    27500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18886e+04    6.03352e+04    4.11218e+04    3.57447e+03   -9.59236e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84516e+04    3.78689e+05    9.48510e+05   -5.81654e+04   -7.30595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07694e+04   -5.86036e+06    1.18265e+06   -4.67772e+06   -4.42660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12943e+02   -2.11137e+02    4.67948e+01    5.00084e-06

           Step           Time
       13755000    27510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13694e+04    6.05483e+04    4.13040e+04    3.60010e+03   -9.60885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82562e+04    3.78102e+05    9.47157e+05   -5.81970e+04   -7.30291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13746e+04   -5.85900e+06    1.18806e+06   -4.67094e+06   -4.42663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14376e+02   -2.11367e+02    2.29310e+01    5.14831e-06

           Step           Time
       13760000    27520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15428e+04    6.09290e+04    4.14841e+04    3.67572e+03   -9.48639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83010e+04    3.78272e+05    9.45305e+05   -5.81246e+04   -7.29944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11543e+04   -5.85638e+06    1.17929e+06   -4.67710e+06   -4.42644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12054e+02   -2.10841e+02   -3.69861e+01    5.09465e-06

           Step           Time
       13765000    27530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15390e+04    6.00431e+04    4.12836e+04    3.66236e+03   -9.54133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82239e+04    3.78678e+05    9.43832e+05   -5.81654e+04   -7.29686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07922e+04   -5.85651e+06    1.18175e+06   -4.67476e+06   -4.42638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12707e+02   -2.11137e+02    7.49976e+00    5.13137e-06

           Step           Time
       13770000    27540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11963e+04    5.94075e+04    4.13715e+04    3.56427e+03   -9.67759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84015e+04    3.79184e+05    9.45487e+05   -5.82069e+04   -7.30668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11809e+04   -5.86477e+06    1.18536e+06   -4.67941e+06   -4.42643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13660e+02   -2.11438e+02   -1.12291e+01    5.06938e-06

           Step           Time
       13775000    27550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19385e+04    6.04249e+04    4.12766e+04    3.60229e+03   -9.55623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82955e+04    3.78081e+05    9.46030e+05   -5.80610e+04   -7.29811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10777e+04   -5.85500e+06    1.18357e+06   -4.67143e+06   -4.42629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.10381e+02   -7.64524e+00    5.09899e-06

           Step           Time
       13780000    27560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22842e+04    6.02628e+04    4.14290e+04    3.80627e+03   -9.69798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80150e+04    3.77675e+05    9.43796e+05   -5.81134e+04   -7.29698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14244e+04   -5.85610e+06    1.18246e+06   -4.67364e+06   -4.42619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12893e+02   -2.10760e+02   -5.72459e+01    5.09199e-06

           Step           Time
       13785000    27570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18949e+04    5.96723e+04    4.11354e+04    3.82961e+03   -9.52787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82414e+04    3.77809e+05    9.44798e+05   -5.81108e+04   -7.29929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10670e+04   -5.85849e+06    1.18311e+06   -4.67537e+06   -4.42613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13067e+02   -2.10741e+02   -5.57567e+01    5.13823e-06

           Step           Time
       13790000    27580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16334e+04    6.02153e+04    4.10530e+04    3.68581e+03   -9.54141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84124e+04    3.77968e+05    9.51005e+05   -5.81883e+04   -7.31087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08220e+04   -5.86381e+06    1.18114e+06   -4.68267e+06   -4.42590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12544e+02   -2.11303e+02    5.78029e+01    5.03689e-06

           Step           Time
       13795000    27590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16773e+04    6.11026e+04    4.10368e+04    3.75996e+03   -9.49768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82044e+04    3.77824e+05    9.42767e+05   -5.81776e+04   -7.29984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11766e+04   -5.85997e+06    1.18314e+06   -4.67683e+06   -4.42586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.11226e+02   -1.04678e+01    5.07152e-06

           Step           Time
       13800000    27600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15818e+04    6.04342e+04    4.10420e+04    3.68330e+03   -9.54460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80468e+04    3.78525e+05    9.45381e+05   -5.81068e+04   -7.30427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10506e+04   -5.86218e+06    1.18546e+06   -4.67672e+06   -4.42578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13687e+02   -2.10713e+02   -5.32595e+01    5.03418e-06

           Step           Time
       13805000    27610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14864e+04    5.96759e+04    4.13041e+04    3.80328e+03   -9.59417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84599e+04    3.78465e+05    9.48781e+05   -5.81866e+04   -7.31111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13285e+04   -5.86559e+06    1.18524e+06   -4.68034e+06   -4.42569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13630e+02   -2.11291e+02    2.55381e+01    5.02317e-06

           Step           Time
       13810000    27620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17238e+04    5.97360e+04    4.08590e+04    3.72845e+03   -9.58394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82184e+04    3.78355e+05    9.45595e+05   -5.80115e+04   -7.30152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11713e+04   -5.85973e+06    1.18316e+06   -4.67657e+06   -4.42568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13079e+02   -2.10023e+02   -4.82335e+01    4.99411e-06

           Step           Time
       13815000    27630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17284e+04    6.01500e+04    4.11036e+04    3.73636e+03   -9.58525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83693e+04    3.78544e+05    9.45458e+05   -5.81760e+04   -7.30462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12112e+04   -5.86208e+06    1.18299e+06   -4.67909e+06   -4.42556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.11214e+02   -2.54708e+01    5.00838e-06

           Step           Time
       13820000    27640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16269e+04    5.97970e+04    4.12305e+04    3.63649e+03   -9.45867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85052e+04    3.78695e+05    9.47234e+05   -5.81558e+04   -7.29998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08888e+04   -5.85598e+06    1.18415e+06   -4.67183e+06   -4.42541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13340e+02   -2.11068e+02    5.78893e+01    5.10208e-06

           Step           Time
       13825000    27650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18134e+04    6.01068e+04    4.11672e+04    3.75884e+03   -9.81212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83001e+04    3.77707e+05    9.47972e+05   -5.82125e+04   -7.30852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10906e+04   -5.86462e+06    1.17994e+06   -4.68468e+06   -4.42530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12228e+02   -2.11479e+02    1.34033e+01    5.06157e-06

           Step           Time
       13830000    27660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17509e+04    6.04602e+04    4.11440e+04    3.57752e+03   -9.54492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81298e+04    3.77606e+05    9.49499e+05   -5.81000e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12241e+04   -5.85795e+06    1.18259e+06   -4.67536e+06   -4.42525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.10663e+02   -1.83028e+01    5.03353e-06

           Step           Time
       13835000    27670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19058e+04    6.00660e+04    4.10043e+04    3.87354e+03   -9.43811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84514e+04    3.78278e+05    9.50190e+05   -5.81144e+04   -7.30875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11291e+04   -5.86141e+06    1.18620e+06   -4.67520e+06   -4.42518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13884e+02   -2.10768e+02    4.23721e+01    4.97363e-06

           Step           Time
       13840000    27680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19544e+04    6.00934e+04    4.13594e+04    3.75335e+03   -9.68833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83059e+04    3.78489e+05    9.45485e+05   -5.81618e+04   -7.30105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09930e+04   -5.85846e+06    1.18461e+06   -4.67386e+06   -4.42504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13462e+02   -2.11111e+02   -2.22662e+01    5.05980e-06

           Step           Time
       13845000    27690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19219e+04    6.04707e+04    4.12759e+04    3.57126e+03   -9.55550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80274e+04    3.77231e+05    9.42669e+05   -5.80908e+04   -7.29672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10027e+04   -5.85820e+06    1.17933e+06   -4.67886e+06   -4.42498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12067e+02   -2.10596e+02   -1.02457e+02    5.02421e-06

Writing checkpoint, step 13847500 at Tue Sep 10 19:35:34 2024


           Step           Time
       13850000    27700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18725e+04    5.99663e+04    4.12415e+04    3.62511e+03   -9.47347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80757e+04    3.76806e+05    9.45029e+05   -5.81670e+04   -7.30055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10766e+04   -5.86050e+06    1.18180e+06   -4.67870e+06   -4.42491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.11149e+02   -1.41907e+01    4.96373e-06

           Step           Time
       13855000    27710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14166e+04    6.04265e+04    4.10896e+04    3.43998e+03   -9.48387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83518e+04    3.78306e+05    9.48404e+05   -5.81618e+04   -7.30711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09748e+04   -5.86234e+06    1.18646e+06   -4.67589e+06   -4.42477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13951e+02   -2.11111e+02    1.83355e+01    5.04450e-06

           Step           Time
       13860000    27720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11261e+04    6.04736e+04    4.10841e+04    3.67060e+03   -9.74020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84492e+04    3.78036e+05    9.45251e+05   -5.81551e+04   -7.30396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08917e+04   -5.86287e+06    1.18403e+06   -4.67884e+06   -4.42483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13309e+02   -2.11063e+02    8.13490e+00    5.02551e-06

           Step           Time
       13865000    27730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17612e+04    6.02390e+04    4.12400e+04    3.55761e+03   -9.74003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81609e+04    3.78630e+05    9.49512e+05   -5.81536e+04   -7.30841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12251e+04   -5.86198e+06    1.18132e+06   -4.68066e+06   -4.42454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12592e+02   -2.11052e+02    1.04882e+01    5.05213e-06

           Step           Time
       13870000    27740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15552e+04    6.01882e+04    4.11404e+04    3.72912e+03   -9.62037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83663e+04    3.79269e+05    9.46254e+05   -5.81291e+04   -7.30336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12768e+04   -5.85933e+06    1.18063e+06   -4.67870e+06   -4.42458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12410e+02   -2.10874e+02   -1.01460e+01    4.99749e-06

           Step           Time
       13875000    27750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16560e+04    6.08241e+04    4.12318e+04    3.71640e+03   -9.49400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82916e+04    3.77604e+05    9.47967e+05   -5.81518e+04   -7.30376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10305e+04   -5.85909e+06    1.18488e+06   -4.67421e+06   -4.42451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13533e+02   -2.11039e+02    1.12428e+01    4.97573e-06

           Step           Time
       13880000    27760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19309e+04    6.00632e+04    4.10552e+04    3.76550e+03   -9.60584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83631e+04    3.78939e+05    9.46551e+05   -5.81209e+04   -7.30368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10912e+04   -5.85965e+06    1.18262e+06   -4.67704e+06   -4.42441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12935e+02   -2.10815e+02   -1.31996e+01    4.98982e-06

           Step           Time
       13885000    27770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17442e+04    5.99721e+04    4.12271e+04    3.69846e+03   -9.63835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82188e+04    3.78235e+05    9.50322e+05   -5.82311e+04   -7.30878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05518e+04   -5.86268e+06    1.18257e+06   -4.68011e+06   -4.42435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12922e+02   -2.11614e+02    4.39991e+01    5.01731e-06

           Step           Time
       13890000    27780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21115e+04    6.07896e+04    4.11889e+04    3.73917e+03   -9.43645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81571e+04    3.78143e+05    9.43890e+05   -5.81558e+04   -7.29976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07412e+04   -5.85859e+06    1.18273e+06   -4.67586e+06   -4.42422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12965e+02   -2.11067e+02   -5.72506e+01    4.92280e-06

           Step           Time
       13895000    27790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12631e+04    6.05419e+04    4.10868e+04    3.71047e+03   -9.55185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82019e+04    3.77695e+05    9.43549e+05   -5.80812e+04   -7.29714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13240e+04   -5.85740e+06    1.18302e+06   -4.67438e+06   -4.42426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13042e+02   -2.10527e+02   -3.09714e+01    5.06402e-06

           Step           Time
       13900000    27800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22131e+04    6.06161e+04    4.12535e+04    3.59554e+03   -9.44244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80667e+04    3.77288e+05    9.41083e+05   -5.81311e+04   -7.29452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10285e+04   -5.85695e+06    1.18480e+06   -4.67215e+06   -4.42411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13513e+02   -2.10889e+02   -9.58494e+01    4.95318e-06

           Step           Time
       13905000    27810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15986e+04    6.06496e+04    4.10083e+04    3.58534e+03   -9.50609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84412e+04    3.77935e+05    9.48076e+05   -5.81602e+04   -7.30552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11595e+04   -5.86073e+06    1.18092e+06   -4.67981e+06   -4.42392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12486e+02   -2.11100e+02    2.03417e+01    4.97412e-06

           Step           Time
       13910000    27820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16631e+04    6.04170e+04    4.12142e+04    3.57116e+03   -9.49927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84534e+04    3.77928e+05    9.49361e+05   -5.82106e+04   -7.30573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09435e+04   -5.85988e+06    1.18191e+06   -4.67798e+06   -4.42395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12747e+02   -2.11465e+02    5.17826e+01    4.85998e-06

           Step           Time
       13915000    27830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14703e+04    6.08164e+04    4.13003e+04    3.77826e+03   -9.62864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83404e+04    3.77333e+05    9.43309e+05   -5.81591e+04   -7.29751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13530e+04   -5.85760e+06    1.18495e+06   -4.67265e+06   -4.42379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13553e+02   -2.11092e+02   -3.34975e+01    4.93883e-06

           Step           Time
       13920000    27840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17939e+04    6.04915e+04    4.07206e+04    3.53279e+03   -9.43668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80586e+04    3.77870e+05    9.50551e+05   -5.81249e+04   -7.31008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08280e+04   -5.86380e+06    1.18366e+06   -4.68014e+06   -4.42374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13210e+02   -2.10844e+02   -1.11498e+01    4.95767e-06

           Step           Time
       13925000    27850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18094e+04    5.99300e+04    4.11225e+04    3.53142e+03   -9.42204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82750e+04    3.77990e+05    9.45385e+05   -5.81389e+04   -7.30237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09980e+04   -5.86089e+06    1.18459e+06   -4.67630e+06   -4.42369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13458e+02   -2.10945e+02   -4.35618e+01    4.93720e-06

           Step           Time
       13930000    27860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14471e+04    6.03706e+04    4.12753e+04    3.61763e+03   -9.50533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83765e+04    3.77377e+05    9.51264e+05   -5.82206e+04   -7.30773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10611e+04   -5.86066e+06    1.18429e+06   -4.67637e+06   -4.42353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13379e+02   -2.11538e+02    5.62548e+01    4.94613e-06

           Step           Time
       13935000    27870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13042e+04    6.01423e+04    4.09734e+04    3.66481e+03   -9.50868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82163e+04    3.77836e+05    9.43633e+05   -5.81630e+04   -7.29884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09775e+04   -5.85977e+06    1.18250e+06   -4.67727e+06   -4.42356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12904e+02   -2.11120e+02   -2.72567e+01    5.05175e-06

           Step           Time
       13940000    27880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17443e+04    5.97518e+04    4.11293e+04    3.56735e+03   -9.47104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82119e+04    3.78151e+05    9.48622e+05   -5.81666e+04   -7.30698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10547e+04   -5.86239e+06    1.17892e+06   -4.68347e+06   -4.42338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11957e+02   -2.11146e+02   -9.18029e+00    4.90354e-06

           Step           Time
       13945000    27890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16981e+04    6.03005e+04    4.09963e+04    3.76519e+03   -9.59972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80711e+04    3.77775e+05    9.49019e+05   -5.82185e+04   -7.30685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10019e+04   -5.86204e+06    1.18585e+06   -4.67619e+06   -4.42325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13792e+02   -2.11523e+02    9.05823e+00    4.97907e-06

           Step           Time
       13950000    27900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17125e+04    5.95852e+04    4.08940e+04    3.79931e+03   -9.40688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81813e+04    3.78262e+05    9.49621e+05   -5.82184e+04   -7.31003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11683e+04   -5.86443e+06    1.18338e+06   -4.68105e+06   -4.42322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13138e+02   -2.11522e+02    2.36150e+01    4.90163e-06

           Step           Time
       13955000    27910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12176e+04    5.99029e+04    4.10758e+04    3.61193e+03   -9.64736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84075e+04    3.78648e+05    9.45221e+05   -5.81689e+04   -7.30480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07768e+04   -5.86375e+06    1.18395e+06   -4.67980e+06   -4.42317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13287e+02   -2.11163e+02    6.36438e+00    4.99723e-06

           Step           Time
       13960000    27920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16162e+04    6.08152e+04    4.10437e+04    3.74905e+03   -9.65050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82581e+04    3.76961e+05    9.52713e+05   -5.81564e+04   -7.30817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13252e+04   -5.85949e+06    1.18628e+06   -4.67321e+06   -4.42308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13905e+02   -2.11072e+02    6.36789e+01    4.97844e-06

           Step           Time
       13965000    27930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17058e+04    6.02278e+04    4.08938e+04    3.66627e+03   -9.58412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83496e+04    3.77519e+05    9.41732e+05   -5.80913e+04   -7.29802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07117e+04   -5.86089e+06    1.18294e+06   -4.67795e+06   -4.42296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.10601e+02   -7.63820e+01    4.92546e-06

           Step           Time
       13970000    27940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15210e+04    5.99160e+04    4.12472e+04    3.68492e+03   -9.44738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80949e+04    3.78278e+05    9.46158e+05   -5.81671e+04   -7.30379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11465e+04   -5.86136e+06    1.18113e+06   -4.68022e+06   -4.42287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12542e+02   -2.11150e+02   -2.73742e+01    4.88080e-06

           Step           Time
       13975000    27950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17397e+04    6.01815e+04    4.11775e+04    3.74809e+03   -9.68643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83606e+04    3.77937e+05    9.52874e+05   -5.81313e+04   -7.30966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08966e+04   -5.86056e+06    1.18276e+06   -4.67780e+06   -4.42277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12973e+02   -2.10890e+02    8.33571e+01    4.85907e-06

           Step           Time
       13980000    27960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19719e+04    6.09469e+04    4.15088e+04    3.57491e+03   -9.67738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84209e+04    3.77647e+05    9.53221e+05   -5.81785e+04   -7.31046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12016e+04   -5.85982e+06    1.18304e+06   -4.67678e+06   -4.42259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.11233e+02    9.04690e+01    4.88040e-06

           Step           Time
       13985000    27970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17103e+04    6.01427e+04    4.10636e+04    3.73559e+03   -9.71907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82224e+04    3.76770e+05    9.46449e+05   -5.81645e+04   -7.30091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10016e+04   -5.85970e+06    1.18341e+06   -4.67629e+06   -4.42261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13144e+02   -2.11131e+02   -1.24266e+01    4.92215e-06

           Step           Time
       13990000    27980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17924e+04    6.06281e+04    4.12339e+04    3.75752e+03   -9.40351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83645e+04    3.77775e+05    9.45762e+05   -5.81682e+04   -7.29918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10946e+04   -5.85635e+06    1.18346e+06   -4.67289e+06   -4.42241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13158e+02   -2.11158e+02    2.89687e+01    4.90079e-06

           Step           Time
       13995000    27990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11878e+04    5.97496e+04    4.13449e+04    3.61267e+03   -9.49174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83084e+04    3.77575e+05    9.44196e+05   -5.81576e+04   -7.30067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09743e+04   -5.86137e+06    1.18178e+06   -4.67959e+06   -4.42245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12714e+02   -2.11081e+02   -4.53840e+01    4.99051e-06

           Step           Time
       14000000    28000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20395e+04    5.98679e+04    4.12311e+04    3.59968e+03   -9.58579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85588e+04    3.77438e+05    9.50550e+05   -5.81629e+04   -7.30788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12769e+04   -5.86107e+06    1.18503e+06   -4.67604e+06   -4.42232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13573e+02   -2.11119e+02    4.74789e+01    4.97450e-06

           Step           Time
       14005000    28010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19622e+04    6.04514e+04    4.13412e+04    3.41860e+03   -9.62334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81152e+04    3.77014e+05    9.44309e+05   -5.81379e+04   -7.30008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10768e+04   -5.86015e+06    1.18378e+06   -4.67637e+06   -4.42221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.10938e+02   -7.71704e+01    5.03093e-06

           Step           Time
       14010000    28020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13772e+04    6.00485e+04    4.10873e+04    3.87177e+03   -9.54976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83641e+04    3.76978e+05    9.51851e+05   -5.82249e+04   -7.30888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12429e+04   -5.86183e+06    1.18523e+06   -4.67660e+06   -4.42217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13627e+02   -2.11569e+02    6.51119e+01    5.02565e-06

           Step           Time
       14015000    28030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18328e+04    6.01166e+04    4.09167e+04    3.71642e+03   -9.39422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83458e+04    3.77054e+05    9.47118e+05   -5.82185e+04   -7.30342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12742e+04   -5.86066e+06    1.18316e+06   -4.67751e+06   -4.42208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13078e+02   -2.11523e+02    1.70425e+01    4.95924e-06

Writing checkpoint, step 14016200 at Tue Sep 10 19:50:33 2024


           Step           Time
       14020000    28040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17233e+04    6.05751e+04    4.11681e+04    3.73456e+03   -9.78321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85329e+04    3.77067e+05    9.47576e+05   -5.81310e+04   -7.30319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07224e+04   -5.86001e+06    1.18190e+06   -4.67811e+06   -4.42191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12745e+02   -2.10888e+02    8.11002e+00    5.03359e-06

           Step           Time
       14025000    28050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17049e+04    5.96804e+04    4.13989e+04    3.58033e+03   -9.60137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81729e+04    3.77806e+05    9.45067e+05   -5.80545e+04   -7.29838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11135e+04   -5.85751e+06    1.18435e+06   -4.67316e+06   -4.42184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.10334e+02   -2.31207e+01    4.97310e-06

           Step           Time
       14030000    28060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17236e+04    6.06428e+04    4.11954e+04    3.74479e+03   -9.47533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82294e+04    3.77522e+05    9.50203e+05   -5.81518e+04   -7.30815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11197e+04   -5.86140e+06    1.18593e+06   -4.67547e+06   -4.42164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13813e+02   -2.11039e+02    2.82945e+01    4.89416e-06

           Step           Time
       14035000    28070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17172e+04    5.97032e+04    4.08529e+04    3.68480e+03   -9.52109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82906e+04    3.78144e+05    9.47917e+05   -5.81743e+04   -7.30080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09465e+04   -5.85724e+06    1.18053e+06   -4.67671e+06   -4.42162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12383e+02   -2.11202e+02    5.54152e+01    4.94204e-06

           Step           Time
       14040000    28080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16519e+04    6.01191e+04    4.07473e+04    3.65601e+03   -9.35693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81375e+04    3.77440e+05    9.48816e+05   -5.82134e+04   -7.30779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10663e+04   -5.86372e+06    1.18223e+06   -4.68150e+06   -4.42154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12832e+02   -2.11485e+02   -8.96996e+00    5.05585e-06

           Step           Time
       14045000    28090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22647e+04    5.95686e+04    4.10338e+04    3.63875e+03   -9.33088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80293e+04    3.78076e+05    9.49153e+05   -5.81178e+04   -7.31113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13529e+04   -5.86546e+06    1.18059e+06   -4.68487e+06   -4.42141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12399e+02   -2.10792e+02   -5.85080e+01    4.90853e-06

           Step           Time
       14050000    28100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22130e+04    6.03124e+04    4.09882e+04    3.75119e+03   -9.49618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83117e+04    3.77163e+05    9.51520e+05   -5.80719e+04   -7.30682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10449e+04   -5.85908e+06    1.18051e+06   -4.67857e+06   -4.42129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12379e+02   -2.10460e+02    1.25126e+01    4.98566e-06

           Step           Time
       14055000    28110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.08507e+04    6.03917e+04    4.11238e+04    3.78304e+03   -9.47548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82683e+04    3.77601e+05    9.50244e+05   -5.82614e+04   -7.31243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10705e+04   -5.86683e+06    1.18428e+06   -4.68255e+06   -4.42134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13375e+02   -2.11834e+02    3.64553e+01    4.91163e-06

           Step           Time
       14060000    28120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17792e+04    5.95768e+04    4.12066e+04    3.73777e+03   -9.63162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82505e+04    3.77917e+05    9.50330e+05   -5.81580e+04   -7.30888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11485e+04   -5.86272e+06    1.18108e+06   -4.68164e+06   -4.42117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12528e+02   -2.11084e+02   -2.92194e-01    5.00261e-06

           Step           Time
       14065000    28130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21414e+04    6.01637e+04    4.10825e+04    3.48207e+03   -9.59607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82805e+04    3.78050e+05    9.43755e+05   -5.80397e+04   -7.29285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11944e+04   -5.85233e+06    1.18166e+06   -4.67067e+06   -4.42108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12682e+02   -2.10227e+02   -3.28624e+01    4.94796e-06

           Step           Time
       14070000    28140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17855e+04    6.07320e+04    4.10019e+04    3.56057e+03   -9.66025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82187e+04    3.77326e+05    9.43500e+05   -5.80318e+04   -7.29683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09249e+04   -5.85747e+06    1.18173e+06   -4.67574e+06   -4.42091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12700e+02   -2.10170e+02   -8.33016e+01    4.89174e-06

           Step           Time
       14075000    28150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20538e+04    6.01243e+04    4.09454e+04    3.64894e+03   -9.67038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83545e+04    3.77878e+05    9.50672e+05   -5.82717e+04   -7.30816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10928e+04   -5.86133e+06    1.18083e+06   -4.68050e+06   -4.42086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12463e+02   -2.11909e+02    4.29296e+01    4.86789e-06

           Step           Time
       14080000    28160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11262e+04    6.01377e+04    4.14344e+04    3.71074e+03   -9.62842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83484e+04    3.78002e+05    9.50773e+05   -5.81778e+04   -7.31038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11530e+04   -5.86350e+06    1.18206e+06   -4.68144e+06   -4.42081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.11227e+02    3.36811e+01    4.97899e-06

           Step           Time
       14085000    28170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15048e+04    5.98343e+04    4.13902e+04    3.56407e+03   -9.54072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81366e+04    3.78217e+05    9.45614e+05   -5.81082e+04   -7.30594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08600e+04   -5.86446e+06    1.18011e+06   -4.68436e+06   -4.42068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12271e+02   -2.10723e+02   -7.28220e+01    4.88053e-06

           Step           Time
       14090000    28180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13632e+04    5.97716e+04    4.10241e+04    3.57884e+03   -9.60560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84552e+04    3.78789e+05    9.46654e+05   -5.81314e+04   -7.30515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11774e+04   -5.86207e+06    1.18715e+06   -4.67492e+06   -4.42062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14135e+02   -2.10891e+02    2.63270e+00    4.83336e-06

           Step           Time
       14095000    28190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14791e+04    6.00952e+04    4.13497e+04    3.69079e+03   -9.61349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82216e+04    3.78144e+05    9.46584e+05   -5.81876e+04   -7.31048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08969e+04   -5.86782e+06    1.18079e+06   -4.68703e+06   -4.42052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12451e+02   -2.11298e+02   -2.15237e+01    4.99420e-06

           Step           Time
       14100000    28200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16352e+04    5.96395e+04    4.12322e+04    3.81030e+03   -9.41944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82520e+04    3.78023e+05    9.48794e+05   -5.81150e+04   -7.30751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10231e+04   -5.86263e+06    1.18123e+06   -4.68140e+06   -4.42049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12568e+02   -2.10772e+02   -1.21467e+01    4.87514e-06

           Step           Time
       14105000    28210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15774e+04    6.03404e+04    4.08600e+04    3.73221e+03   -9.65142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82646e+04    3.78777e+05    9.45056e+05   -5.81236e+04   -7.30100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10965e+04   -5.85907e+06    1.18147e+06   -4.67760e+06   -4.42039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12633e+02   -2.10835e+02   -5.01508e+01    4.86199e-06

           Step           Time
       14110000    28220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15644e+04    5.95437e+04    4.15862e+04    3.80318e+03   -9.58288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82404e+04    3.78479e+05    9.42548e+05   -5.81859e+04   -7.29877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12295e+04   -5.85954e+06    1.18387e+06   -4.67567e+06   -4.42028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13266e+02   -2.11286e+02   -4.27870e+01    4.91360e-06

           Step           Time
       14115000    28230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15665e+04    6.00358e+04    4.11694e+04    3.69802e+03   -9.50716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84139e+04    3.78076e+05    9.52226e+05   -5.81306e+04   -7.31086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09372e+04   -5.86238e+06    1.18125e+06   -4.68113e+06   -4.42014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12574e+02   -2.10885e+02    6.09902e+01    4.88911e-06

           Step           Time
       14120000    28240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13233e+04    6.00918e+04    4.11930e+04    3.70369e+03   -9.64196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84534e+04    3.77707e+05    9.53904e+05   -5.81622e+04   -7.31380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11564e+04   -5.86407e+06    1.18038e+06   -4.68370e+06   -4.42009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12342e+02   -2.11114e+02    8.48441e+01    4.90769e-06

           Step           Time
       14125000    28250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19151e+04    5.96027e+04    4.11996e+04    3.57155e+03   -9.45312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81543e+04    3.78211e+05    9.50555e+05   -5.81556e+04   -7.30960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11711e+04   -5.86283e+06    1.18567e+06   -4.67716e+06   -4.42006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13742e+02   -2.11067e+02    5.31361e+01    4.89325e-06

           Step           Time
       14130000    28260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18546e+04    6.02524e+04    4.09901e+04    3.60061e+03   -9.28537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81365e+04    3.78099e+05    9.48735e+05   -5.82124e+04   -7.30586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09941e+04   -5.86070e+06    1.18500e+06   -4.67570e+06   -4.41986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13566e+02   -2.11479e+02    6.18465e+01    4.95519e-06

           Step           Time
       14135000    28270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14828e+04    6.06660e+04    4.11775e+04    3.72098e+03   -9.70840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83546e+04    3.78327e+05    9.53011e+05   -5.82451e+04   -7.31047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11402e+04   -5.86055e+06    1.18307e+06   -4.67748e+06   -4.41977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.11715e+02    1.14536e+02    4.99080e-06

           Step           Time
       14140000    28280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16746e+04    6.08046e+04    4.15944e+04    3.73120e+03   -9.57374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82306e+04    3.79145e+05    9.44514e+05   -5.81874e+04   -7.29973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12977e+04   -5.85650e+06    1.18510e+06   -4.67140e+06   -4.41975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13592e+02   -2.11297e+02    5.80483e+00    4.95599e-06

           Step           Time
       14145000    28290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13779e+04    5.96233e+04    4.08731e+04    3.64866e+03   -9.54478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84424e+04    3.78141e+05    9.49220e+05   -5.82524e+04   -7.30973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11033e+04   -5.86509e+06    1.17912e+06   -4.68597e+06   -4.41961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12010e+02   -2.11769e+02    5.45442e+01    5.00017e-06

           Step           Time
       14150000    28300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15129e+04    6.01814e+04    4.11843e+04    3.65121e+03   -9.44754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83232e+04    3.78333e+05    9.41391e+05   -5.80356e+04   -7.29744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10682e+04   -5.85927e+06    1.18152e+06   -4.67776e+06   -4.41952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12644e+02   -2.10197e+02   -1.04387e+02    4.89060e-06

           Step           Time
       14155000    28310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13460e+04    6.06445e+04    4.13741e+04    3.74251e+03   -9.49187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80159e+04    3.78305e+05    9.45510e+05   -5.81489e+04   -7.30403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09002e+04   -5.86184e+06    1.18414e+06   -4.67769e+06   -4.41953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13339e+02   -2.11018e+02   -3.23877e+01    4.93814e-06

           Step           Time
       14160000    28320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18392e+04    6.02766e+04    4.13224e+04    3.71626e+03   -9.71753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81510e+04    3.78709e+05    9.45029e+05   -5.81498e+04   -7.30648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08073e+04   -5.86450e+06    1.18408e+06   -4.68042e+06   -4.41945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13321e+02   -2.11024e+02   -4.50406e+01    5.02166e-06

           Step           Time
       14165000    28330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17534e+04    6.01802e+04    4.16597e+04    3.65708e+03   -9.56202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83493e+04    3.78694e+05    9.46004e+05   -5.81611e+04   -7.30233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10491e+04   -5.85870e+06    1.18545e+06   -4.67325e+06   -4.41934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13686e+02   -2.11107e+02    2.83910e+00    4.90928e-06

           Step           Time
       14170000    28340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17912e+04    5.96025e+04    4.12579e+04    3.73662e+03   -9.54253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82512e+04    3.77666e+05    9.48888e+05   -5.81653e+04   -7.30248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12713e+04   -5.85772e+06    1.18048e+06   -4.67724e+06   -4.41921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12370e+02   -2.11137e+02    4.48955e+01    5.00239e-06

           Step           Time
       14175000    28350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14915e+04    6.00768e+04    4.13702e+04    3.61778e+03   -9.57300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81463e+04    3.77849e+05    9.45206e+05   -5.81725e+04   -7.30407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11931e+04   -5.86286e+06    1.18217e+06   -4.68070e+06   -4.41915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.11189e+02   -1.68274e+01    4.97780e-06

           Step           Time
       14180000    28360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17260e+04    6.00049e+04    4.13523e+04    3.59228e+03   -9.45125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83804e+04    3.77498e+05    9.45444e+05   -5.81209e+04   -7.30164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11257e+04   -5.86009e+06    1.18329e+06   -4.67680e+06   -4.41909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13112e+02   -2.10815e+02   -3.97843e+01    4.90153e-06

Writing checkpoint, step 14184800 at Tue Sep 10 20:05:33 2024


           Step           Time
       14185000    28370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22144e+04    6.02060e+04    4.10145e+04    3.67945e+03   -9.67413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80632e+04    3.77684e+05    9.44586e+05   -5.81102e+04   -7.30347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08931e+04   -5.86291e+06    1.17926e+06   -4.68366e+06   -4.41900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12046e+02   -2.10737e+02   -9.47768e+01    4.98299e-06

           Step           Time
       14190000    28380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14618e+04    6.00113e+04    4.11374e+04    3.72722e+03   -9.44106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84583e+04    3.78100e+05    9.44203e+05   -5.80962e+04   -7.29796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13358e+04   -5.85706e+06    1.18125e+06   -4.67581e+06   -4.41891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12575e+02   -2.10636e+02   -3.64443e+01    4.94825e-06

           Step           Time
       14195000    28390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19453e+04    6.01107e+04    4.12259e+04    3.65510e+03   -9.34657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81133e+04    3.78015e+05    9.44025e+05   -5.81320e+04   -7.30164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08708e+04   -5.86115e+06    1.18235e+06   -4.67881e+06   -4.41882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12864e+02   -2.10895e+02   -7.14437e+01    4.90727e-06

           Step           Time
       14200000    28400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21045e+04    6.04396e+04    4.11599e+04    3.68846e+03   -9.30158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82339e+04    3.78227e+05    9.49589e+05   -5.81296e+04   -7.30667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08120e+04   -5.85984e+06    1.18296e+06   -4.67688e+06   -4.41872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13027e+02   -2.10878e+02    2.07654e+01    5.02091e-06

           Step           Time
       14205000    28410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20904e+04    6.04124e+04    4.10966e+04    3.69348e+03   -9.41887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81957e+04    3.78558e+05    9.47670e+05   -5.82054e+04   -7.30595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13313e+04   -5.86052e+06    1.18644e+06   -4.67408e+06   -4.41864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13947e+02   -2.11427e+02    9.60665e-01    4.98444e-06

           Step           Time
       14210000    28420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19810e+04    5.94772e+04    4.09782e+04    3.68735e+03   -9.33796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82892e+04    3.77765e+05    9.47885e+05   -5.82151e+04   -7.30481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09722e+04   -5.86133e+06    1.18018e+06   -4.68115e+06   -4.41861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12290e+02   -2.11498e+02    2.22751e+01    4.98173e-06

           Step           Time
       14215000    28430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16984e+04    5.96479e+04    4.08542e+04    3.68486e+03   -9.43633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82222e+04    3.77836e+05    9.46997e+05   -5.81070e+04   -7.30413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10271e+04   -5.86170e+06    1.18071e+06   -4.68099e+06   -4.41850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12431e+02   -2.10714e+02   -3.10854e+01    4.93619e-06

           Step           Time
       14220000    28440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12831e+04    6.01918e+04    4.12609e+04    3.72865e+03   -9.67657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82670e+04    3.77754e+05    9.46286e+05   -5.82046e+04   -7.30000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08423e+04   -5.85827e+06    1.18144e+06   -4.67682e+06   -4.41845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.11422e+02    1.64281e+01    5.11249e-06

           Step           Time
       14225000    28450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11482e+04    6.02807e+04    4.08774e+04    3.75740e+03   -9.63946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82401e+04    3.78398e+05    9.46117e+05   -5.81010e+04   -7.30211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09537e+04   -5.86007e+06    1.18139e+06   -4.67868e+06   -4.41829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12611e+02   -2.10671e+02    1.83905e+01    5.00380e-06

           Step           Time
       14230000    28460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15410e+04    5.98621e+04    4.11537e+04    3.60343e+03   -9.40964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83969e+04    3.78137e+05    9.48381e+05   -5.82457e+04   -7.30736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07476e+04   -5.86320e+06    1.18479e+06   -4.67841e+06   -4.41824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13509e+02   -2.11720e+02    3.84069e+01    5.01264e-06

           Step           Time
       14235000    28470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14630e+04    6.00335e+04    4.10882e+04    3.59529e+03   -9.46827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83147e+04    3.77811e+05    9.45264e+05   -5.81574e+04   -7.30088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10924e+04   -5.85984e+06    1.18533e+06   -4.67451e+06   -4.41814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13653e+02   -2.11079e+02   -2.32493e+01    5.00297e-06

           Step           Time
       14240000    28480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18180e+04    6.04704e+04    4.14514e+04    3.83426e+03   -9.58563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81231e+04    3.78210e+05    9.45771e+05   -5.81220e+04   -7.29926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10961e+04   -5.85620e+06    1.18020e+06   -4.67599e+06   -4.41796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12297e+02   -2.10823e+02   -1.94005e+01    4.94878e-06

           Step           Time
       14245000    28490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15789e+04    6.00315e+04    4.09368e+04    3.63377e+03   -9.37855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83086e+04    3.79270e+05    9.48156e+05   -5.82113e+04   -7.31085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08836e+04   -5.86564e+06    1.18086e+06   -4.68478e+06   -4.41786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12470e+02   -2.11470e+02    8.68142e+00    4.97483e-06

           Step           Time
       14250000    28500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15871e+04    6.01165e+04    4.12317e+04    3.73165e+03   -9.55177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82431e+04    3.78773e+05    9.45554e+05   -5.81828e+04   -7.30459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12248e+04   -5.86187e+06    1.18848e+06   -4.67338e+06   -4.41792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14488e+02   -2.11264e+02    8.42777e+00    5.02511e-06

           Step           Time
       14255000    28510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15173e+04    6.03122e+04    4.15542e+04    3.81471e+03   -9.54004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80665e+04    3.78016e+05    9.41353e+05   -5.80815e+04   -7.29609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11706e+04   -5.85791e+06    1.18123e+06   -4.67668e+06   -4.41773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12567e+02   -2.10530e+02   -1.01499e+02    5.06333e-06

           Step           Time
       14260000    28520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20851e+04    5.94780e+04    4.13228e+04    3.71195e+03   -9.76586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79512e+04    3.78462e+05    9.47827e+05   -5.81665e+04   -7.31090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08095e+04   -5.86719e+06    1.17971e+06   -4.68748e+06   -4.41769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12166e+02   -2.11145e+02   -5.44229e+01    4.98948e-06

           Step           Time
       14265000    28530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15345e+04    6.07415e+04    4.08238e+04    3.69408e+03   -9.56618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82101e+04    3.77128e+05    9.48095e+05   -5.81866e+04   -7.30636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10773e+04   -5.86281e+06    1.18069e+06   -4.68212e+06   -4.41746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12426e+02   -2.11291e+02    3.72650e+00    4.90611e-06

           Step           Time
       14270000    28540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13359e+04    6.04994e+04    4.10825e+04    3.64545e+03   -9.59445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81328e+04    3.78006e+05    9.43945e+05   -5.81283e+04   -7.30185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08551e+04   -5.86207e+06    1.18425e+06   -4.67781e+06   -4.41747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.10868e+02   -1.85255e+01    4.93133e-06

           Step           Time
       14275000    28550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12971e+04    6.02213e+04    4.13827e+04    3.72250e+03   -9.64305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83201e+04    3.77905e+05    9.52283e+05   -5.81754e+04   -7.30805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10614e+04   -5.85968e+06    1.18848e+06   -4.67120e+06   -4.41741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14487e+02   -2.11210e+02    7.84954e+01    4.94257e-06

           Step           Time
       14280000    28560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15268e+04    6.02019e+04    4.10397e+04    3.78109e+03   -9.46492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83814e+04    3.78338e+05    9.50223e+05   -5.81875e+04   -7.30857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09750e+04   -5.86176e+06    1.18163e+06   -4.68012e+06   -4.41723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12675e+02   -2.11298e+02    3.85324e+01    5.06772e-06

           Step           Time
       14285000    28570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16111e+04    6.08357e+04    4.08525e+04    3.72956e+03   -9.61446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81629e+04    3.78713e+05    9.41684e+05   -5.81132e+04   -7.29473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06851e+04   -5.85618e+06    1.17892e+06   -4.67726e+06   -4.41712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11958e+02   -2.10759e+02   -4.52283e+01    5.03596e-06

           Step           Time
       14290000    28580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15920e+04    6.03095e+04    4.09639e+04    3.60665e+03   -9.55164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80423e+04    3.78254e+05    9.44042e+05   -5.81422e+04   -7.30317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09395e+04   -5.86311e+06    1.18040e+06   -4.68271e+06   -4.41699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12348e+02   -2.10969e+02   -6.18100e+01    5.01434e-06

           Step           Time
       14295000    28590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13507e+04    6.00986e+04    4.09960e+04    3.74208e+03   -9.47812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82825e+04    3.77767e+05    9.45741e+05   -5.81596e+04   -7.29940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13254e+04   -5.85774e+06    1.18464e+06   -4.67310e+06   -4.41704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13469e+02   -2.11095e+02    2.28470e+01    4.99008e-06

           Step           Time
       14300000    28600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19716e+04    5.97477e+04    4.10432e+04    3.67655e+03   -9.36336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81466e+04    3.78068e+05    9.41480e+05   -5.81228e+04   -7.29732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11951e+04   -5.85947e+06    1.18260e+06   -4.67687e+06   -4.41693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.10829e+02   -8.50727e+01    4.97530e-06

           Step           Time
       14305000    28610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10605e+04    5.99971e+04    4.13837e+04    3.73754e+03   -9.53199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82584e+04    3.78126e+05    9.44782e+05   -5.81490e+04   -7.30139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11580e+04   -5.86057e+06    1.18039e+06   -4.68018e+06   -4.41680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12346e+02   -2.11018e+02    1.66376e+01    5.00222e-06

           Step           Time
       14310000    28620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16023e+04    6.01685e+04    4.11044e+04    3.57117e+03   -9.50456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80874e+04    3.78112e+05    9.46062e+05   -5.81287e+04   -7.30282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12407e+04   -5.86050e+06    1.18324e+06   -4.67726e+06   -4.41677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13099e+02   -2.10871e+02   -3.07638e+01    5.00528e-06

           Step           Time
       14315000    28630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15553e+04    6.01042e+04    4.10668e+04    3.69384e+03   -9.48928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82704e+04    3.78755e+05    9.46394e+05   -5.81508e+04   -7.30105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08369e+04   -5.85801e+06    1.18194e+06   -4.67607e+06   -4.41669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12755e+02   -2.11032e+02   -1.94455e+01    5.08388e-06

           Step           Time
       14320000    28640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12096e+04    6.04319e+04    4.12746e+04    3.69395e+03   -9.70033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81191e+04    3.78380e+05    9.42802e+05   -5.81322e+04   -7.29954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13025e+04   -5.86016e+06    1.18465e+06   -4.67550e+06   -4.41664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13474e+02   -2.10897e+02   -4.74647e+01    5.00027e-06

           Step           Time
       14325000    28650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15204e+04    6.08968e+04    4.12050e+04    3.64245e+03   -9.55009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82757e+04    3.78166e+05    9.48627e+05   -5.81338e+04   -7.30486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09294e+04   -5.85928e+06    1.18368e+06   -4.67560e+06   -4.41650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13217e+02   -2.10909e+02    1.04543e+01    4.99181e-06

           Step           Time
       14330000    28660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19163e+04    5.95939e+04    4.11732e+04    3.67907e+03   -9.58372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82631e+04    3.77816e+05    9.44509e+05   -5.82118e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07957e+04   -5.86266e+06    1.17962e+06   -4.68305e+06   -4.41644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12141e+02   -2.11474e+02   -8.67166e+00    4.94033e-06

           Step           Time
       14335000    28670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15202e+04    5.98662e+04    4.10140e+04    3.69493e+03   -9.43000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82147e+04    3.78028e+05    9.46641e+05   -5.80746e+04   -7.30334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11607e+04   -5.86070e+06    1.18279e+06   -4.67791e+06   -4.41635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.10479e+02   -1.99724e+01    5.07762e-06

           Step           Time
       14340000    28680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19923e+04    6.04806e+04    4.08924e+04    3.62501e+03   -9.52123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80521e+04    3.77522e+05    9.41780e+05   -5.81838e+04   -7.29603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08361e+04   -5.85855e+06    1.18408e+06   -4.67447e+06   -4.41632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13323e+02   -2.11271e+02   -4.91130e+01    5.00377e-06

           Step           Time
       14345000    28690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15471e+04    6.01833e+04    4.10533e+04    3.53043e+03   -9.44775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81828e+04    3.77804e+05    9.45223e+05   -5.81967e+04   -7.30038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11730e+04   -5.85933e+06    1.18086e+06   -4.67847e+06   -4.41625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12470e+02   -2.11364e+02    5.99605e+00    5.01363e-06

           Step           Time
       14350000    28700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17133e+04    5.99808e+04    4.09842e+04    3.66134e+03   -9.58388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82080e+04    3.78150e+05    9.48449e+05   -5.81431e+04   -7.30716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10707e+04   -5.86267e+06    1.18244e+06   -4.68024e+06   -4.41612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.10976e+02    5.15555e+00    4.99043e-06

Writing checkpoint, step 14353500 at Tue Sep 10 20:20:33 2024


           Step           Time
       14355000    28710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13418e+04    5.99569e+04    4.10653e+04    3.62527e+03   -9.49717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80435e+04    3.79355e+05    9.45409e+05   -5.81406e+04   -7.30262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10125e+04   -5.86044e+06    1.17927e+06   -4.68118e+06   -4.41607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12049e+02   -2.10958e+02   -1.71437e+01    4.99408e-06

           Step           Time
       14360000    28720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15579e+04    5.99304e+04    4.12868e+04    3.67345e+03   -9.57392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82385e+04    3.78646e+05    9.46171e+05   -5.81247e+04   -7.30455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12662e+04   -5.86148e+06    1.18234e+06   -4.67914e+06   -4.41597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12861e+02   -2.10843e+02   -4.27689e+01    5.05042e-06

           Step           Time
       14365000    28730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15733e+04    6.05293e+04    4.08851e+04    3.56660e+03   -9.51228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80849e+04    3.78218e+05    9.44625e+05   -5.81868e+04   -7.30201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12238e+04   -5.86100e+06    1.18211e+06   -4.67889e+06   -4.41589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.11293e+02   -5.80929e+01    5.06507e-06

           Step           Time
       14370000    28740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14757e+04    6.04768e+04    4.09327e+04    3.68114e+03   -9.54835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81649e+04    3.78232e+05    9.41921e+05   -5.81121e+04   -7.29637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12314e+04   -5.85792e+06    1.18163e+06   -4.67629e+06   -4.41581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12674e+02   -2.10751e+02   -9.07940e+01    4.96984e-06

           Step           Time
       14375000    28750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15569e+04    5.98041e+04    4.13452e+04    3.72279e+03   -9.50947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83475e+04    3.78538e+05    9.47277e+05   -5.81392e+04   -7.30426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12315e+04   -5.86009e+06    1.18662e+06   -4.67346e+06   -4.41579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13995e+02   -2.10947e+02    1.26936e+01    4.99783e-06

           Step           Time
       14380000    28760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15010e+04    6.00200e+04    4.11692e+04    3.63748e+03   -9.63848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82040e+04    3.77994e+05    9.46415e+05   -5.81112e+04   -7.30378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10131e+04   -5.86157e+06    1.18177e+06   -4.67980e+06   -4.41565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12712e+02   -2.10745e+02   -2.58194e+01    5.04570e-06

           Step           Time
       14385000    28770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19922e+04    6.00215e+04    4.12772e+04    3.64477e+03   -9.64897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83064e+04    3.78874e+05    9.46739e+05   -5.81882e+04   -7.30118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09611e+04   -5.85720e+06    1.18416e+06   -4.67305e+06   -4.41554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13343e+02   -2.11303e+02    4.59231e+01    5.06925e-06

           Step           Time
       14390000    28780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16115e+04    5.99737e+04    4.09016e+04    3.51923e+03   -9.44347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83269e+04    3.77771e+05    9.48150e+05   -5.81039e+04   -7.30879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06947e+04   -5.86539e+06    1.18364e+06   -4.68174e+06   -4.41550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13207e+02   -2.10692e+02   -2.55479e+01    4.99966e-06

           Step           Time
       14395000    28790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16494e+04    5.95125e+04    4.10247e+04    3.66050e+03   -9.49430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82409e+04    3.78351e+05    9.47118e+05   -5.82037e+04   -7.30439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11873e+04   -5.86134e+06    1.18162e+06   -4.67972e+06   -4.41542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12672e+02   -2.11415e+02    1.11944e+01    5.06933e-06

           Step           Time
       14400000    28800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13557e+04    6.00467e+04    4.11727e+04    3.70622e+03   -9.59992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82979e+04    3.77965e+05    9.46192e+05   -5.81632e+04   -7.30405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08490e+04   -5.86222e+06    1.18363e+06   -4.67859e+06   -4.41534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13204e+02   -2.11122e+02   -3.31012e+00    5.01710e-06

           Step           Time
       14405000    28810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19925e+04    6.05973e+04    4.11059e+04    3.75830e+03   -9.51193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85230e+04    3.77835e+05    9.46472e+05   -5.81652e+04   -7.29831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12773e+04   -5.85442e+06    1.18506e+06   -4.66937e+06   -4.41517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13581e+02   -2.11136e+02    4.11790e+01    5.00221e-06

           Step           Time
       14410000    28820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13699e+04    6.04572e+04    4.13081e+04    3.90436e+03   -9.50879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84698e+04    3.78527e+05    9.46425e+05   -5.79971e+04   -7.30228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.17602e+04   -5.85757e+06    1.18361e+06   -4.67396e+06   -4.41509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13197e+02   -2.09918e+02   -1.81744e+01    5.11751e-06

           Step           Time
       14415000    28830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17158e+04    6.02220e+04    4.10714e+04    3.66131e+03   -9.36641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81902e+04    3.78593e+05    9.44406e+05   -5.80929e+04   -7.30096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09930e+04   -5.85956e+06    1.17944e+06   -4.68012e+06   -4.41498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12094e+02   -2.10612e+02   -5.50102e+01    4.96798e-06

           Step           Time
       14420000    28840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14785e+04    5.98544e+04    4.12631e+04    3.73415e+03   -9.54369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83791e+04    3.78959e+05    9.48828e+05   -5.81644e+04   -7.30365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09451e+04   -5.85792e+06    1.18339e+06   -4.67453e+06   -4.41497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13139e+02   -2.11130e+02    5.68631e+01    5.10350e-06

           Step           Time
       14425000    28850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13405e+04    6.02239e+04    4.09696e+04    3.66441e+03   -9.47354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82087e+04    3.78252e+05    9.52143e+05   -5.81436e+04   -7.31360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08961e+04   -5.86551e+06    1.18089e+06   -4.68462e+06   -4.41484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12479e+02   -2.10980e+02    4.31173e+01    5.03375e-06

           Step           Time
       14430000    28860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.08041e+04    6.03408e+04    4.10051e+04    3.72634e+03   -9.48098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83760e+04    3.78407e+05    9.48384e+05   -5.81555e+04   -7.30619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09396e+04   -5.86184e+06    1.18595e+06   -4.67589e+06   -4.41479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13817e+02   -2.11066e+02    4.43742e+01    5.07701e-06

           Step           Time
       14435000    28870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16654e+04    6.02680e+04    4.09721e+04    3.80350e+03   -9.32479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82866e+04    3.77880e+05    9.49004e+05   -5.80708e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07186e+04   -5.86160e+06    1.18285e+06   -4.67875e+06   -4.41463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12997e+02   -2.10452e+02    4.69247e+00    4.97867e-06

           Step           Time
       14440000    28880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15894e+04    5.95180e+04    4.11777e+04    3.71763e+03   -9.39187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84109e+04    3.78628e+05    9.42621e+05   -5.80137e+04   -7.29924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11951e+04   -5.85979e+06    1.18516e+06   -4.67463e+06   -4.41463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13608e+02   -2.10039e+02   -7.97416e+01    5.15788e-06

           Step           Time
       14445000    28890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17006e+04    6.01100e+04    4.12168e+04    3.68907e+03   -9.53693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81845e+04    3.77506e+05    9.45656e+05   -5.82139e+04   -7.30873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09647e+04   -5.86745e+06    1.18044e+06   -4.68701e+06   -4.41445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.11489e+02   -5.26278e+01    4.93215e-06

           Step           Time
       14450000    28900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14796e+04    5.95230e+04    4.12899e+04    3.76777e+03   -9.35152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81224e+04    3.77955e+05    9.46245e+05   -5.81455e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08968e+04   -5.86401e+06    1.18050e+06   -4.68351e+06   -4.41447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12374e+02   -2.10993e+02   -3.84626e+01    5.00410e-06

           Step           Time
       14455000    28910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17794e+04    6.03786e+04    4.10194e+04    3.55749e+03   -9.45125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82208e+04    3.78213e+05    9.44549e+05   -5.81116e+04   -7.29917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09847e+04   -5.85803e+06    1.18424e+06   -4.67380e+06   -4.41442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13364e+02   -2.10747e+02   -2.12568e+00    5.08901e-06

           Step           Time
       14460000    28920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12504e+04    5.97991e+04    4.11563e+04    3.71660e+03   -9.41387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85468e+04    3.78116e+05    9.50395e+05   -5.81471e+04   -7.30721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09942e+04   -5.86080e+06    1.18329e+06   -4.67751e+06   -4.41434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13113e+02   -2.11005e+02    7.70911e+01    5.03101e-06

           Step           Time
       14465000    28930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17233e+04    5.96260e+04    4.07430e+04    3.56468e+03   -9.47690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83104e+04    3.77974e+05    9.41860e+05   -5.81272e+04   -7.29943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11971e+04   -5.86204e+06    1.18068e+06   -4.68136e+06   -4.41420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12422e+02   -2.10861e+02   -7.57662e+01    5.01156e-06

           Step           Time
       14470000    28940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13889e+04    6.03264e+04    4.10826e+04    3.60114e+03   -9.57522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84129e+04    3.78343e+05    9.49947e+05   -5.82516e+04   -7.30872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11317e+04   -5.86231e+06    1.18122e+06   -4.68109e+06   -4.41403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12565e+02   -2.11763e+02    4.16712e+01    5.03620e-06

           Step           Time
       14475000    28950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16997e+04    6.06382e+04    4.11500e+04    3.61320e+03   -9.56660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81450e+04    3.77287e+05    9.48673e+05   -5.81204e+04   -7.30393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12106e+04   -5.85920e+06    1.18348e+06   -4.67572e+06   -4.41398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.10811e+02    1.00017e+01    5.08237e-06

           Step           Time
       14480000    28960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19599e+04    5.99804e+04    4.11008e+04    3.59755e+03   -9.50460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80898e+04    3.78344e+05    9.46984e+05   -5.81404e+04   -7.30332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08451e+04   -5.86007e+06    1.18356e+06   -4.67650e+06   -4.41387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13186e+02   -2.10956e+02   -1.39422e+01    4.98714e-06

           Step           Time
       14485000    28970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13065e+04    6.01815e+04    4.15985e+04    3.68209e+03   -9.63045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81331e+04    3.78143e+05    9.51706e+05   -5.81700e+04   -7.31381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12801e+04   -5.86558e+06    1.18328e+06   -4.68230e+06   -4.41379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.11171e+02    3.32257e+01    5.03405e-06

           Step           Time
       14490000    28980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17552e+04    5.99567e+04    4.08622e+04    3.62343e+03   -9.53133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82277e+04    3.77647e+05    9.52660e+05   -5.82241e+04   -7.30933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07178e+04   -5.86163e+06    1.18565e+06   -4.67598e+06   -4.41380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13739e+02   -2.11563e+02    8.91311e+01    5.00172e-06

           Step           Time
       14495000    28990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13857e+04    6.01791e+04    4.11906e+04    3.64530e+03   -9.53693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80851e+04    3.78106e+05    9.46045e+05   -5.81502e+04   -7.30573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06742e+04   -5.86411e+06    1.18196e+06   -4.68215e+06   -4.41367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12761e+02   -2.11027e+02   -2.14536e+01    5.12169e-06

           Step           Time
       14500000    29000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14077e+04    5.99304e+04    4.11692e+04    3.63011e+03   -9.55007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82790e+04    3.79062e+05    9.49379e+05   -5.82007e+04   -7.30969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08879e+04   -5.86370e+06    1.18177e+06   -4.68192e+06   -4.41360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12712e+02   -2.11393e+02    2.52293e+01    5.12870e-06

           Step           Time
       14505000    29010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16488e+04    5.99433e+04    4.11590e+04    3.77651e+03   -9.62791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83294e+04    3.78851e+05    9.46821e+05   -5.81919e+04   -7.30233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11392e+04   -5.85848e+06    1.18632e+06   -4.67216e+06   -4.41350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13915e+02   -2.11330e+02    7.23363e+01    5.02939e-06

           Step           Time
       14510000    29020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14728e+04    5.99632e+04    4.11406e+04    3.71917e+03   -9.58620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83226e+04    3.78551e+05    9.45633e+05   -5.81087e+04   -7.30028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11633e+04   -5.85801e+06    1.18273e+06   -4.67528e+06   -4.41347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12965e+02   -2.10726e+02   -3.76394e+01    5.07334e-06

           Step           Time
       14515000    29030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12638e+04    6.00919e+04    4.11371e+04    3.71873e+03   -9.49815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82788e+04    3.77671e+05    9.48733e+05   -5.82208e+04   -7.30738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08274e+04   -5.86337e+06    1.18519e+06   -4.67818e+06   -4.41340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13616e+02   -2.11539e+02    4.33654e+01    5.02925e-06

           Step           Time
       14520000    29040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18615e+04    6.03443e+04    4.13220e+04    3.77062e+03   -9.50029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82107e+04    3.77830e+05    9.52305e+05   -5.81812e+04   -7.31391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12441e+04   -5.86470e+06    1.18351e+06   -4.68119e+06   -4.41318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.11252e+02    6.01345e+01    5.03735e-06

Writing checkpoint, step 14522500 at Tue Sep 10 20:35:33 2024


           Step           Time
       14525000    29050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18619e+04    6.00708e+04    4.15953e+04    3.62577e+03   -9.68821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84959e+04    3.78409e+05    9.46232e+05   -5.81390e+04   -7.30111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08369e+04   -5.85781e+06    1.18307e+06   -4.67474e+06   -4.41314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.10946e+02   -7.15293e+00    5.03679e-06

           Step           Time
       14530000    29060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16870e+04    6.00363e+04    4.11203e+04    3.67974e+03   -9.47405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84492e+04    3.78532e+05    9.46789e+05   -5.81678e+04   -7.30124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11385e+04   -5.85745e+06    1.18301e+06   -4.67444e+06   -4.41306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13038e+02   -2.11155e+02   -1.21347e+01    5.06776e-06

           Step           Time
       14535000    29070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13092e+04    5.94428e+04    4.10896e+04    3.67823e+03   -9.53054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82694e+04    3.78229e+05    9.50175e+05   -5.81200e+04   -7.30534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10604e+04   -5.85974e+06    1.18245e+06   -4.67729e+06   -4.41306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12891e+02   -2.10808e+02    2.37134e+01    5.08469e-06

           Step           Time
       14540000    29080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15605e+04    6.03730e+04    4.12049e+04    3.60972e+03   -9.61683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82403e+04    3.78658e+05    9.53064e+05   -5.81026e+04   -7.30977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13743e+04   -5.85940e+06    1.18642e+06   -4.67298e+06   -4.41295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13942e+02   -2.10682e+02    7.16389e+01    5.06176e-06

           Step           Time
       14545000    29090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15270e+04    6.05618e+04    4.09767e+04    3.75463e+03   -9.52353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81110e+04    3.78253e+05    9.45436e+05   -5.81182e+04   -7.30191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09142e+04   -5.86001e+06    1.18265e+06   -4.67736e+06   -4.41284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12944e+02   -2.10795e+02   -2.52465e+01    5.00040e-06

           Step           Time
       14550000    29100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17833e+04    5.96289e+04    4.09329e+04    3.54766e+03   -9.47958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83621e+04    3.78892e+05    9.52869e+05   -5.81227e+04   -7.31131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08772e+04   -5.86202e+06    1.18245e+06   -4.67957e+06   -4.41281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12892e+02   -2.10828e+02    4.49456e+01    5.04709e-06

           Step           Time
       14555000    29110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18862e+04    5.95109e+04    4.11817e+04    3.65673e+03   -9.52719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82723e+04    3.78914e+05    9.50931e+05   -5.82433e+04   -7.31070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09999e+04   -5.86312e+06    1.18162e+06   -4.68150e+06   -4.41268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12671e+02   -2.11703e+02    6.03545e+01    4.97468e-06

           Step           Time
       14560000    29120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20116e+04    6.02601e+04    4.13282e+04    3.70995e+03   -9.60175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82296e+04    3.78297e+05    9.45890e+05   -5.81480e+04   -7.30182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13585e+04   -5.85848e+06    1.18596e+06   -4.67252e+06   -4.41252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13820e+02   -2.11011e+02   -2.02946e+01    5.00089e-06

           Step           Time
       14565000    29130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18259e+04    5.98979e+04    4.14580e+04    3.75828e+03   -9.59046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83571e+04    3.78486e+05    9.47366e+05   -5.81178e+04   -7.30429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09377e+04   -5.85991e+06    1.18343e+06   -4.67648e+06   -4.41245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13150e+02   -2.10792e+02    2.24346e+01    5.02338e-06

           Step           Time
       14570000    29140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14394e+04    6.00959e+04    4.06920e+04    3.52798e+03   -9.77355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82144e+04    3.79078e+05    9.48540e+05   -5.81022e+04   -7.30919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10750e+04   -5.86441e+06    1.17965e+06   -4.68475e+06   -4.41236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12151e+02   -2.10680e+02    2.24820e+01    5.03983e-06

           Step           Time
       14575000    29150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16183e+04    5.97396e+04    4.13598e+04    3.69377e+03   -9.70215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85368e+04    3.78725e+05    9.48556e+05   -5.81484e+04   -7.30454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09429e+04   -5.85922e+06    1.18172e+06   -4.67750e+06   -4.41239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.11014e+02    9.45614e+00    5.01205e-06

           Step           Time
       14580000    29160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18256e+04    6.01945e+04    4.12344e+04    3.71203e+03   -9.62947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81061e+04    3.78260e+05    9.48188e+05   -5.81093e+04   -7.30195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09382e+04   -5.85723e+06    1.18198e+06   -4.67525e+06   -4.41228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.10731e+02   -3.19093e+01    5.08380e-06

           Step           Time
       14585000    29170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18433e+04    5.98411e+04    4.12829e+04    3.65065e+03   -9.62280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83425e+04    3.77717e+05    9.53022e+05   -5.82006e+04   -7.31414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12550e+04   -5.86501e+06    1.18272e+06   -4.68229e+06   -4.41214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12964e+02   -2.11393e+02    6.77587e+01    5.01432e-06

           Step           Time
       14590000    29180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14153e+04    6.07986e+04    4.10716e+04    3.79432e+03   -9.47586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82583e+04    3.78576e+05    9.50406e+05   -5.81406e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12088e+04   -5.85625e+06    1.18265e+06   -4.67360e+06   -4.41207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12944e+02   -2.10958e+02    3.05897e+01    4.97435e-06

           Step           Time
       14595000    29190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15918e+04    6.01538e+04    4.09466e+04    3.76398e+03   -9.49144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82206e+04    3.78380e+05    9.50144e+05   -5.80738e+04   -7.30671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10543e+04   -5.86002e+06    1.18133e+06   -4.67869e+06   -4.41190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12595e+02   -2.10474e+02    1.18602e+00    4.94667e-06

           Step           Time
       14600000    29200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16100e+04    5.99143e+04    4.11465e+04    3.60078e+03   -9.60071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83546e+04    3.78678e+05    9.44252e+05   -5.81529e+04   -7.30132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09009e+04   -5.86061e+06    1.18322e+06   -4.67740e+06   -4.41190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13094e+02   -2.11047e+02   -7.87059e+00    5.10063e-06

           Step           Time
       14605000    29210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19100e+04    5.99910e+04    4.09268e+04    3.86116e+03   -9.52826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82322e+04    3.77959e+05    9.49817e+05   -5.82964e+04   -7.30944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08310e+04   -5.86374e+06    1.18163e+06   -4.68210e+06   -4.41170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12675e+02   -2.12088e+02    4.36657e+01    4.96464e-06

           Step           Time
       14610000    29220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15561e+04    6.04005e+04    4.13586e+04    3.58705e+03   -9.56995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84709e+04    3.77543e+05    9.45834e+05   -5.82238e+04   -7.30247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10006e+04   -5.86052e+06    1.18234e+06   -4.67817e+06   -4.41165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.11561e+02    4.74257e+01    4.93557e-06

           Step           Time
       14615000    29230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15336e+04    5.97039e+04    4.11992e+04    3.64639e+03   -9.44186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86000e+04    3.77777e+05    9.52085e+05   -5.81410e+04   -7.30757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10541e+04   -5.85956e+06    1.18306e+06   -4.67649e+06   -4.41158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13053e+02   -2.10961e+02    7.91466e+01    5.02125e-06

           Step           Time
       14620000    29240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18135e+04    5.97009e+04    4.11616e+04    3.46403e+03   -9.53434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83176e+04    3.78284e+05    9.43963e+05   -5.81793e+04   -7.30327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09884e+04   -5.86329e+06    1.18274e+06   -4.68055e+06   -4.41151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.11238e+02   -3.32913e+01    4.92659e-06

           Step           Time
       14625000    29250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20797e+04    5.91713e+04    4.13564e+04    3.63558e+03   -9.59139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82452e+04    3.77171e+05    9.47301e+05   -5.82080e+04   -7.30567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11717e+04   -5.86334e+06    1.18458e+06   -4.67876e+06   -4.41144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.11447e+02   -1.80923e+01    4.94561e-06

           Step           Time
       14630000    29260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18091e+04    5.99727e+04    4.11351e+04    3.71115e+03   -9.69476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81246e+04    3.77911e+05    9.42606e+05   -5.82170e+04   -7.29647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12187e+04   -5.85789e+06    1.18276e+06   -4.67513e+06   -4.41123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.11512e+02   -1.13434e+01    4.94177e-06

           Step           Time
       14635000    29270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14496e+04    6.08521e+04    4.09027e+04    3.58817e+03   -9.49410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82540e+04    3.77612e+05    9.44464e+05   -5.81252e+04   -7.30366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09735e+04   -5.86319e+06    1.18475e+06   -4.67843e+06   -4.41115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13500e+02   -2.10846e+02   -5.74966e+01    4.98995e-06

           Step           Time
       14640000    29280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16977e+04    6.02571e+04    4.11034e+04    3.67738e+03   -9.49013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81285e+04    3.78423e+05    9.43289e+05   -5.81524e+04   -7.29967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09254e+04   -5.85981e+06    1.18063e+06   -4.67918e+06   -4.41110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12409e+02   -2.11043e+02   -6.11846e+01    5.06533e-06

           Step           Time
       14645000    29290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13690e+04    6.02614e+04    4.08992e+04    3.69651e+03   -9.57914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83285e+04    3.77616e+05    9.45905e+05   -5.81005e+04   -7.30478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11927e+04   -5.86319e+06    1.18397e+06   -4.67922e+06   -4.41103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13293e+02   -2.10667e+02   -3.36418e+01    5.00986e-06

           Step           Time
       14650000    29300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18817e+04    6.01931e+04    4.09169e+04    3.69452e+03   -9.54456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84738e+04    3.77438e+05    9.50974e+05   -5.81497e+04   -7.31031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08922e+04   -5.86354e+06    1.18081e+06   -4.68273e+06   -4.41084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12457e+02   -2.11023e+02    2.90281e+01    4.97119e-06

           Step           Time
       14655000    29310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16945e+04    6.03454e+04    4.09763e+04    3.62800e+03   -9.57442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82354e+04    3.77312e+05    9.50026e+05   -5.81719e+04   -7.30909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09450e+04   -5.86368e+06    1.18733e+06   -4.67635e+06   -4.41087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14183e+02   -2.11185e+02    3.74385e+01    4.98983e-06

           Step           Time
       14660000    29320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14892e+04    6.00277e+04    4.09025e+04    3.73977e+03   -9.52020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83125e+04    3.77430e+05    9.44745e+05   -5.81186e+04   -7.30244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10941e+04   -5.86234e+06    1.18108e+06   -4.68126e+06   -4.41074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12528e+02   -2.10798e+02   -5.05978e+01    4.95190e-06

           Step           Time
       14665000    29330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21087e+04    6.08187e+04    4.11195e+04    3.69112e+03   -9.50209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80976e+04    3.77020e+05    9.48406e+05   -5.80965e+04   -7.30045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10404e+04   -5.85575e+06    1.18411e+06   -4.67164e+06   -4.41070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13329e+02   -2.10638e+02   -1.56162e+01    5.06519e-06

           Step           Time
       14670000    29340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20413e+04    5.98729e+04    4.12066e+04    3.60120e+03   -9.49813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81769e+04    3.78250e+05    9.49076e+05   -5.81508e+04   -7.30222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06178e+04   -5.85703e+06    1.18437e+06   -4.67266e+06   -4.41067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13398e+02   -2.11032e+02    9.29033e-01    4.92199e-06

           Step           Time
       14675000    29350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17858e+04    6.00962e+04    4.10552e+04    3.82665e+03   -9.55620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80163e+04    3.77343e+05    9.49477e+05   -5.81615e+04   -7.30955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11535e+04   -5.86451e+06    1.18276e+06   -4.68175e+06   -4.41052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.11109e+02   -2.79118e+01    4.98152e-06

           Step           Time
       14680000    29360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16789e+04    6.00681e+04    4.10841e+04    3.53437e+03   -9.76263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85731e+04    3.77961e+05    9.49754e+05   -5.81609e+04   -7.30700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10055e+04   -5.86127e+06    1.18102e+06   -4.68025e+06   -4.41038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12512e+02   -2.11105e+02    6.95404e+01    4.95511e-06

           Step           Time
       14685000    29370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16345e+04    6.02504e+04    4.11137e+04    3.70439e+03   -9.57226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83596e+04    3.77738e+05    9.46117e+05   -5.81304e+04   -7.30194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07608e+04   -5.85996e+06    1.18633e+06   -4.67363e+06   -4.41043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13918e+02   -2.10884e+02    1.32096e+01    4.89550e-06

           Step           Time
       14690000    29380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17746e+04    6.02925e+04    4.10031e+04    3.63176e+03   -9.27678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81686e+04    3.79052e+05    9.48948e+05   -5.82248e+04   -7.30707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10575e+04   -5.86064e+06    1.18057e+06   -4.68007e+06   -4.41020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12393e+02   -2.11568e+02    1.74434e+01    4.95618e-06

Writing checkpoint, step 14691400 at Tue Sep 10 20:50:33 2024


           Step           Time
       14695000    29390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15445e+04    6.06040e+04    4.10283e+04    3.69404e+03   -9.49508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81560e+04    3.78037e+05    9.51120e+05   -5.80951e+04   -7.30832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07123e+04   -5.86101e+06    1.18365e+06   -4.67736e+06   -4.41022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13209e+02   -2.10628e+02   -6.51677e+00    5.02660e-06

           Step           Time
       14700000    29400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17835e+04    6.02153e+04    4.12870e+04    3.63972e+03   -9.70654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80132e+04    3.77620e+05    9.49149e+05   -5.80920e+04   -7.30613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13299e+04   -5.86089e+06    1.18342e+06   -4.67747e+06   -4.41017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13149e+02   -2.10605e+02   -2.16005e+01    4.98365e-06

           Step           Time
       14705000    29410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13936e+04    5.95815e+04    4.14476e+04    3.71617e+03   -9.57958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81865e+04    3.78514e+05    9.48032e+05   -5.81284e+04   -7.30617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10661e+04   -5.86194e+06    1.18474e+06   -4.67721e+06   -4.41015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13496e+02   -2.10869e+02   -4.38197e+01    5.05330e-06

           Step           Time
       14710000    29420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16320e+04    6.05574e+04    4.12063e+04    3.67367e+03   -9.56570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81009e+04    3.78591e+05    9.48639e+05   -5.81978e+04   -7.30923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12298e+04   -5.86337e+06    1.18293e+06   -4.68044e+06   -4.40989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13018e+02   -2.11373e+02    3.25950e+01    5.00308e-06

           Step           Time
       14715000    29430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12926e+04    6.02688e+04    4.14076e+04    3.80621e+03   -9.63264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81624e+04    3.77439e+05    9.49498e+05   -5.81604e+04   -7.31152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09388e+04   -5.86650e+06    1.18343e+06   -4.68307e+06   -4.40989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13151e+02   -2.11101e+02   -5.64777e-01    4.96770e-06

           Step           Time
       14720000    29440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17245e+04    6.00287e+04    4.11479e+04    3.78522e+03   -9.60593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83694e+04    3.79038e+05    9.50892e+05   -5.82238e+04   -7.31074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08570e+04   -5.86273e+06    1.18220e+06   -4.68053e+06   -4.40979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12825e+02   -2.11561e+02    5.32174e+01    4.94535e-06

           Step           Time
       14725000    29450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15526e+04    5.98048e+04    4.07299e+04    3.64157e+03   -9.48020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82910e+04    3.77945e+05    9.49249e+05   -5.81871e+04   -7.30545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12290e+04   -5.86067e+06    1.18489e+06   -4.67579e+06   -4.40972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13536e+02   -2.11295e+02    3.39498e+01    4.99576e-06

           Step           Time
       14730000    29460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14554e+04    5.99258e+04    4.13817e+04    3.61605e+03   -9.64687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82989e+04    3.78960e+05    9.45140e+05   -5.80873e+04   -7.30135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12461e+04   -5.85907e+06    1.18303e+06   -4.67603e+06   -4.40969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.10571e+02   -4.00235e+01    4.96217e-06

           Step           Time
       14735000    29470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17602e+04    5.93743e+04    4.11895e+04    3.71378e+03   -9.25720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82417e+04    3.77866e+05    9.49828e+05   -5.81506e+04   -7.30865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06300e+04   -5.86346e+06    1.18301e+06   -4.68044e+06   -4.40956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13040e+02   -2.11030e+02   -4.20801e+00    4.98999e-06

           Step           Time
       14740000    29480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20667e+04    6.01249e+04    4.13335e+04    3.58232e+03   -9.76019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82214e+04    3.77619e+05    9.49325e+05   -5.82033e+04   -7.30326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11035e+04   -5.85785e+06    1.18626e+06   -4.67159e+06   -4.40947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13900e+02   -2.11413e+02    4.30358e+01    5.01341e-06

           Step           Time
       14745000    29490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16545e+04    6.05004e+04    4.10505e+04    3.54372e+03   -9.62752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83277e+04    3.78268e+05    9.47466e+05   -5.81137e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08871e+04   -5.86136e+06    1.18048e+06   -4.68088e+06   -4.40932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12370e+02   -2.10763e+02   -8.92285e+00    4.95292e-06

           Step           Time
       14750000    29500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20917e+04    5.98277e+04    4.09555e+04    3.67281e+03   -9.57106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81320e+04    3.78538e+05    9.43365e+05   -5.81751e+04   -7.29895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12689e+04   -5.85884e+06    1.18512e+06   -4.67372e+06   -4.40933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13597e+02   -2.11208e+02   -4.32476e+01    4.94880e-06

           Step           Time
       14755000    29510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17036e+04    6.07808e+04    4.09479e+04    3.77582e+03   -9.52553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81994e+04    3.77348e+05    9.43107e+05   -5.82140e+04   -7.29916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09302e+04   -5.86011e+06    1.18710e+06   -4.67301e+06   -4.40922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14123e+02   -2.11490e+02   -3.72384e+01    5.03153e-06

           Step           Time
       14760000    29520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14682e+04    6.03207e+04    4.14982e+04    3.58592e+03   -9.56817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83803e+04    3.78267e+05    9.45565e+05   -5.81339e+04   -7.30001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11954e+04   -5.85743e+06    1.18415e+06   -4.67328e+06   -4.40913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13340e+02   -2.10909e+02    4.22461e+00    4.91122e-06

           Step           Time
       14765000    29530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17115e+04    5.94118e+04    4.10206e+04    3.71057e+03   -9.46026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83265e+04    3.77845e+05    9.50623e+05   -5.81555e+04   -7.31199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14030e+04   -5.86555e+06    1.18053e+06   -4.68502e+06   -4.40899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12383e+02   -2.11065e+02    1.67910e+01    5.03858e-06

           Step           Time
       14770000    29540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16891e+04    6.05836e+04    4.09967e+04    3.66273e+03   -9.59859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82003e+04    3.77705e+05    9.50730e+05   -5.82137e+04   -7.30928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07533e+04   -5.86278e+06    1.17924e+06   -4.68354e+06   -4.40879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12042e+02   -2.11488e+02    2.29899e+01    4.90136e-06

           Step           Time
       14775000    29550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17492e+04    6.00622e+04    4.12930e+04    3.57355e+03   -9.46791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82420e+04    3.77312e+05    9.46201e+05   -5.81360e+04   -7.30498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11011e+04   -5.86305e+06    1.18245e+06   -4.68060e+06   -4.40882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12891e+02   -2.10924e+02   -3.32943e+01    4.91065e-06

           Step           Time
       14780000    29560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21416e+04    5.98593e+04    4.10616e+04    3.47836e+03   -9.67505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82942e+04    3.78362e+05    9.46768e+05   -5.80492e+04   -7.30149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12947e+04   -5.85796e+06    1.18342e+06   -4.67453e+06   -4.40867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13149e+02   -2.10296e+02   -3.39817e+01    4.94947e-06

           Step           Time
       14785000    29570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16120e+04    5.94281e+04    4.13012e+04    3.66205e+03   -9.41066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83949e+04    3.78236e+05    9.49858e+05   -5.81172e+04   -7.30566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10578e+04   -5.85964e+06    1.18146e+06   -4.67818e+06   -4.40858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12629e+02   -2.10788e+02    2.40513e+01    4.94267e-06

           Step           Time
       14790000    29580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17632e+04    6.02980e+04    4.11686e+04    3.60231e+03   -9.53683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82716e+04    3.76884e+05    9.47876e+05   -5.81526e+04   -7.30731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08374e+04   -5.86430e+06    1.18510e+06   -4.67920e+06   -4.40851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13592e+02   -2.11045e+02    8.30394e+00    5.00471e-06

           Step           Time
       14795000    29590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17879e+04    6.07762e+04    4.13335e+04    3.85274e+03   -9.54685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81365e+04    3.78287e+05    9.52900e+05   -5.81363e+04   -7.30815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15457e+04   -5.85722e+06    1.18358e+06   -4.67363e+06   -4.40835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.10927e+02    4.52040e+01    4.94810e-06

           Step           Time
       14800000    29600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14582e+04    6.08425e+04    4.14162e+04    3.67185e+03   -9.68025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84367e+04    3.77870e+05    9.47356e+05   -5.81728e+04   -7.30744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09655e+04   -5.86328e+06    1.18364e+06   -4.67964e+06   -4.40831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13205e+02   -2.11191e+02    1.85821e+01    4.97192e-06

           Step           Time
       14805000    29610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17440e+04    6.02648e+04    4.09770e+04    3.65467e+03   -9.35868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82098e+04    3.78062e+05    9.51961e+05   -5.82121e+04   -7.31039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12976e+04   -5.86179e+06    1.18279e+06   -4.67900e+06   -4.40825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.11476e+02    7.52490e+01    5.00994e-06

           Step           Time
       14810000    29620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15832e+04    6.02385e+04    4.11911e+04    3.66897e+03   -9.44627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83669e+04    3.78231e+05    9.46941e+05   -5.81625e+04   -7.30025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10679e+04   -5.85657e+06    1.18652e+06   -4.67005e+06   -4.40821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13969e+02   -2.11117e+02    2.75480e+01    5.04561e-06

           Step           Time
       14815000    29630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15544e+04    5.95140e+04    4.10950e+04    3.85605e+03   -9.47984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81975e+04    3.78676e+05    9.50803e+05   -5.82360e+04   -7.31005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11739e+04   -5.86290e+06    1.18122e+06   -4.68168e+06   -4.40806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12565e+02   -2.11650e+02    4.62509e+01    4.98811e-06

           Step           Time
       14820000    29640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18402e+04    5.89793e+04    4.12165e+04    3.61803e+03   -9.55327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82545e+04    3.79581e+05    9.50238e+05   -5.81714e+04   -7.31076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10047e+04   -5.86375e+06    1.18111e+06   -4.68264e+06   -4.40801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12537e+02   -2.11181e+02    2.67421e+01    4.96677e-06

           Step           Time
       14825000    29650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17866e+04    6.02750e+04    4.12959e+04    3.77197e+03   -9.66718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82491e+04    3.78098e+05    9.47612e+05   -5.81116e+04   -7.30234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08329e+04   -5.85820e+06    1.18162e+06   -4.67658e+06   -4.40794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12671e+02   -2.10748e+02   -1.22464e+01    5.01888e-06

           Step           Time
       14830000    29660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15493e+04    6.05166e+04    4.10805e+04    3.61564e+03   -9.60695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83787e+04    3.78772e+05    9.48828e+05   -5.81658e+04   -7.30242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10670e+04   -5.85638e+06    1.18222e+06   -4.67416e+06   -4.40780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12831e+02   -2.11140e+02    6.91084e+01    5.03005e-06

           Step           Time
       14835000    29670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18440e+04    5.95283e+04    4.07621e+04    3.69337e+03   -9.58244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83390e+04    3.78684e+05    9.47069e+05   -5.81128e+04   -7.30462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10289e+04   -5.86136e+06    1.18489e+06   -4.67648e+06   -4.40781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13536e+02   -2.10756e+02   -2.14203e+01    5.01541e-06

           Step           Time
       14840000    29680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19864e+04    5.98685e+04    4.10007e+04    3.80229e+03   -9.59238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81975e+04    3.77919e+05    9.43622e+05   -5.81492e+04   -7.29815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10223e+04   -5.85848e+06    1.18417e+06   -4.67431e+06   -4.40771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13345e+02   -2.11020e+02   -3.67470e+01    4.98327e-06

           Step           Time
       14845000    29690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17779e+04    5.98490e+04    4.11650e+04    3.60802e+03   -9.49848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82233e+04    3.78364e+05    9.44836e+05   -5.81745e+04   -7.29946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11262e+04   -5.85818e+06    1.18001e+06   -4.67817e+06   -4.40762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12245e+02   -2.11203e+02   -1.99343e+01    4.96163e-06

           Step           Time
       14850000    29700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14997e+04    5.98736e+04    4.08688e+04    3.74550e+03   -9.66746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82624e+04    3.77547e+05    9.45150e+05   -5.81251e+04   -7.29900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10394e+04   -5.85880e+06    1.18288e+06   -4.67592e+06   -4.40752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.10845e+02   -3.93594e+01    4.91008e-06

           Step           Time
       14855000    29710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22325e+04    5.95995e+04    4.10491e+04    3.80356e+03   -9.65137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81443e+04    3.77786e+05    9.51268e+05   -5.82245e+04   -7.31396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11893e+04   -5.86676e+06    1.18356e+06   -4.68320e+06   -4.40746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13186e+02   -2.11566e+02   -3.31315e+00    5.02306e-06

           Step           Time
       14860000    29720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16179e+04    6.06386e+04    4.15838e+04    3.73687e+03   -9.62466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81744e+04    3.78383e+05    9.47991e+05   -5.81379e+04   -7.30602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13117e+04   -5.86034e+06    1.18313e+06   -4.67722e+06   -4.40734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.10938e+02    1.67173e+01    4.96308e-06

Writing checkpoint, step 14860200 at Tue Sep 10 21:05:34 2024


           Step           Time
       14865000    29730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16492e+04    5.96089e+04    4.12149e+04    3.68640e+03   -9.49065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83261e+04    3.78747e+05    9.44270e+05   -5.81213e+04   -7.30008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14080e+04   -5.85879e+06    1.18265e+06   -4.67613e+06   -4.40722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12945e+02   -2.10818e+02   -3.94774e+01    5.01851e-06

           Step           Time
       14870000    29740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16713e+04    6.05817e+04    4.12943e+04    3.70591e+03   -9.62140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82301e+04    3.78624e+05    9.47600e+05   -5.81206e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09838e+04   -5.86008e+06    1.18340e+06   -4.67668e+06   -4.40715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.10813e+02   -1.67224e+01    4.94795e-06

           Step           Time
       14875000    29750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19798e+04    5.96682e+04    4.15505e+04    3.81119e+03   -9.60151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81762e+04    3.77170e+05    9.47585e+05   -5.81314e+04   -7.30472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11846e+04   -5.86133e+06    1.18162e+06   -4.67971e+06   -4.40704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12671e+02   -2.10891e+02   -2.06952e+01    4.90425e-06

           Step           Time
       14880000    29760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15941e+04    5.93935e+04    4.12150e+04    3.82032e+03   -9.52168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82237e+04    3.78656e+05    9.48037e+05   -5.81610e+04   -7.30589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10730e+04   -5.86156e+06    1.18106e+06   -4.68050e+06   -4.40698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12523e+02   -2.11106e+02    2.60346e+01    5.02191e-06

           Step           Time
       14885000    29770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18421e+04    6.03205e+04    4.11034e+04    3.73470e+03   -9.59640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80388e+04    3.78103e+05    9.43074e+05   -5.80650e+04   -7.29779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10268e+04   -5.85820e+06    1.17994e+06   -4.67826e+06   -4.40690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12228e+02   -2.10410e+02   -7.40150e+01    4.93087e-06

           Step           Time
       14890000    29780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15348e+04    5.96937e+04    4.09296e+04    3.79189e+03   -9.39820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84020e+04    3.78236e+05    9.47741e+05   -5.82013e+04   -7.30232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13160e+04   -5.85828e+06    1.18069e+06   -4.67759e+06   -4.40683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12426e+02   -2.11398e+02    5.62951e+01    5.05869e-06

           Step           Time
       14895000    29790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19661e+04    6.04910e+04    4.14185e+04    3.62342e+03   -9.64362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82480e+04    3.77628e+05    9.47750e+05   -5.82456e+04   -7.30678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12981e+04   -5.86224e+06    1.18062e+06   -4.68163e+06   -4.40670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12406e+02   -2.11719e+02    1.80102e+01    4.92554e-06

           Step           Time
       14900000    29800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15193e+04    6.04779e+04    4.10947e+04    3.60187e+03   -9.47458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83954e+04    3.77035e+05    9.47867e+05   -5.81821e+04   -7.30054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12980e+04   -5.85690e+06    1.18031e+06   -4.67659e+06   -4.40668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12324e+02   -2.11258e+02    5.33219e+01    4.95603e-06

           Step           Time
       14905000    29810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16003e+04    5.94233e+04    4.13575e+04    3.66746e+03   -9.54913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80476e+04    3.78052e+05    9.55418e+05   -5.81793e+04   -7.32045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09300e+04   -5.86968e+06    1.18321e+06   -4.68647e+06   -4.40659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.11238e+02    5.91011e+01    5.10191e-06

           Step           Time
       14910000    29820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17392e+04    6.06842e+04    4.14221e+04    3.84248e+03   -9.68714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81995e+04    3.77735e+05    9.45358e+05   -5.81360e+04   -7.30303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13651e+04   -5.86051e+06    1.18536e+06   -4.67515e+06   -4.40643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13661e+02   -2.10925e+02   -4.34206e+01    4.97391e-06

           Step           Time
       14915000    29830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16260e+04    6.03051e+04    4.13488e+04    3.74290e+03   -9.59965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86017e+04    3.77598e+05    9.44232e+05   -5.80872e+04   -7.30054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11531e+04   -5.85962e+06    1.18243e+06   -4.67719e+06   -4.40634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.10571e+02    7.28656e-01    5.14847e-06

           Step           Time
       14920000    29840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18476e+04    6.01724e+04    4.12866e+04    3.83403e+03   -9.66749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79234e+04    3.77531e+05    9.44077e+05   -5.81616e+04   -7.29886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10391e+04   -5.85898e+06    1.18428e+06   -4.67470e+06   -4.40637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13375e+02   -2.11110e+02   -5.28211e+01    5.04655e-06

           Step           Time
       14925000    29850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16135e+04    6.06402e+04    4.10827e+04    3.56712e+03   -9.43307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81539e+04    3.77998e+05    9.46483e+05   -5.81391e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09219e+04   -5.86081e+06    1.18284e+06   -4.67797e+06   -4.40619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12994e+02   -2.10947e+02   -2.78742e+01    4.98275e-06

           Step           Time
       14930000    29860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15552e+04    5.98491e+04    4.14890e+04    3.71973e+03   -9.59918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80074e+04    3.78066e+05    9.46398e+05   -5.81892e+04   -7.30583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08103e+04   -5.86372e+06    1.18495e+06   -4.67877e+06   -4.40623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13552e+02   -2.11310e+02   -3.79792e+01    5.03655e-06

           Step           Time
       14935000    29870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20334e+04    5.98741e+04    4.13036e+04    3.61891e+03   -9.53184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82583e+04    3.77012e+05    9.42794e+05   -5.81135e+04   -7.29966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10597e+04   -5.86135e+06    1.18188e+06   -4.67948e+06   -4.40599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.10761e+02   -5.91802e+01    4.97435e-06

           Step           Time
       14940000    29880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20665e+04    6.01584e+04    4.07665e+04    3.65650e+03   -9.55186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80765e+04    3.77515e+05    9.45107e+05   -5.81236e+04   -7.30105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12102e+04   -5.86017e+06    1.18152e+06   -4.67865e+06   -4.40591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12645e+02   -2.10835e+02   -7.48011e+01    5.01368e-06

           Step           Time
       14945000    29890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19832e+04    5.97566e+04    4.13519e+04    3.63989e+03   -9.57117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83821e+04    3.78130e+05    9.46175e+05   -5.81770e+04   -7.30423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07916e+04   -5.86177e+06    1.18109e+06   -4.68068e+06   -4.40581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12531e+02   -2.11222e+02    1.66018e+01    5.00266e-06

           Step           Time
       14950000    29900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15262e+04    6.00240e+04    4.12124e+04    3.62814e+03   -9.47505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83472e+04    3.78019e+05    9.48194e+05   -5.81225e+04   -7.30707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08668e+04   -5.86285e+06    1.18124e+06   -4.68160e+06   -4.40569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12571e+02   -2.10826e+02   -6.03060e+00    4.99740e-06

           Step           Time
       14955000    29910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18461e+04    6.04550e+04    4.13475e+04    3.79365e+03   -9.56913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83124e+04    3.76964e+05    9.50267e+05   -5.81230e+04   -7.30717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12234e+04   -5.86065e+06    1.18140e+06   -4.67925e+06   -4.40558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12613e+02   -2.10830e+02    9.39231e+00    5.01593e-06

           Step           Time
       14960000    29920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16208e+04    5.97364e+04    4.13526e+04    3.75862e+03   -9.54567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81648e+04    3.77567e+05    9.49034e+05   -5.80983e+04   -7.30953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10334e+04   -5.86491e+06    1.18143e+06   -4.68348e+06   -4.40558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12620e+02   -2.10651e+02   -5.99664e+00    4.98983e-06

           Step           Time
       14965000    29930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15731e+04    6.01323e+04    4.10598e+04    3.67529e+03   -9.48321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80695e+04    3.78212e+05    9.51176e+05   -5.81769e+04   -7.31195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08865e+04   -5.86483e+06    1.18247e+06   -4.68236e+06   -4.40543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.11221e+02    2.64725e+01    5.00121e-06

           Step           Time
       14970000    29940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19140e+04    6.03067e+04    4.15587e+04    3.84690e+03   -9.47993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83463e+04    3.77705e+05    9.42244e+05   -5.80868e+04   -7.29442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14947e+04   -5.85457e+06    1.18714e+06   -4.66742e+06   -4.40536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14133e+02   -2.10568e+02   -9.21231e+01    4.88776e-06

           Step           Time
       14975000    29950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17214e+04    6.04910e+04    4.11712e+04    3.60254e+03   -9.51283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83628e+04    3.77794e+05    9.41278e+05   -5.80772e+04   -7.29427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12662e+04   -5.85618e+06    1.18267e+06   -4.67350e+06   -4.40525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12951e+02   -2.10499e+02   -4.88511e+01    4.90490e-06

           Step           Time
       14980000    29960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16623e+04    5.93385e+04    4.12892e+04    3.59102e+03   -9.70375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83309e+04    3.78315e+05    9.45698e+05   -5.82186e+04   -7.30396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11947e+04   -5.86246e+06    1.18305e+06   -4.67941e+06   -4.40515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.11524e+02   -1.45940e+01    4.92090e-06

           Step           Time
       14985000    29970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13248e+04    6.06662e+04    4.11595e+04    3.83971e+03   -9.52278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84388e+04    3.78374e+05    9.45739e+05   -5.81491e+04   -7.30098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12854e+04   -5.85782e+06    1.18338e+06   -4.67445e+06   -4.40497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.11019e+02    2.57927e+01    4.91823e-06

           Step           Time
       14990000    29980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13802e+04    5.99662e+04    4.12725e+04    3.77672e+03   -9.53054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82832e+04    3.78499e+05    9.50916e+05   -5.81843e+04   -7.30828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12073e+04   -5.86070e+06    1.18158e+06   -4.67912e+06   -4.40490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12660e+02   -2.11275e+02    5.55179e+01    5.11686e-06

           Step           Time
       14995000    29990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13594e+04    5.99016e+04    4.10863e+04    3.77616e+03   -9.60601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85526e+04    3.78339e+05    9.41573e+05   -5.81095e+04   -7.29695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08467e+04   -5.85923e+06    1.18708e+06   -4.67215e+06   -4.40495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14117e+02   -2.10732e+02   -3.56963e+01    4.96651e-06

           Step           Time
       15000000    30000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15864e+04    6.05323e+04    4.11579e+04    3.61482e+03   -9.44208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81442e+04    3.77494e+05    9.47333e+05   -5.80743e+04   -7.30364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14662e+04   -5.85983e+06    1.18254e+06   -4.67728e+06   -4.40479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.10477e+02   -5.17897e+01    4.96026e-06

           Step           Time
       15005000    30010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18562e+04    5.91072e+04    4.11157e+04    3.61159e+03   -9.42930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79877e+04    3.78138e+05    9.44692e+05   -5.81489e+04   -7.30126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11785e+04   -5.86116e+06    1.18104e+06   -4.68012e+06   -4.40470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12518e+02   -2.11018e+02   -5.95575e+01    5.03682e-06

           Step           Time
       15010000    30020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18437e+04    5.98856e+04    4.12157e+04    3.67956e+03   -9.47379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82875e+04    3.77552e+05    9.48246e+05   -5.81823e+04   -7.30421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10015e+04   -5.86016e+06    1.18235e+06   -4.67781e+06   -4.40462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.11260e+02   -5.14965e+00    4.95605e-06

           Step           Time
       15015000    30030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16293e+04    5.99559e+04    4.10399e+04    3.63639e+03   -9.55164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82588e+04    3.77331e+05    9.49791e+05   -5.81665e+04   -7.30998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09594e+04   -5.86510e+06    1.18606e+06   -4.67904e+06   -4.40451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13847e+02   -2.11146e+02    4.83470e+01    4.99218e-06

           Step           Time
       15020000    30040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19619e+04    6.03733e+04    4.11770e+04    3.78556e+03   -9.36864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83695e+04    3.77965e+05    9.47463e+05   -5.80554e+04   -7.30185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12349e+04   -5.85694e+06    1.18511e+06   -4.67183e+06   -4.40439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13595e+02   -2.10340e+02   -4.32295e+00    5.02522e-06

           Step           Time
       15025000    30050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18437e+04    6.02489e+04    4.14218e+04    3.68800e+03   -9.59699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82172e+04    3.78168e+05    9.51100e+05   -5.81325e+04   -7.30425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08325e+04   -5.85646e+06    1.17822e+06   -4.67823e+06   -4.40431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11773e+02   -2.10899e+02    6.27760e+01    5.01357e-06

Writing checkpoint, step 15029100 at Tue Sep 10 21:20:34 2024


           Step           Time
       15030000    30060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17029e+04    6.07586e+04    4.14314e+04    3.72778e+03   -9.47700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81037e+04    3.76986e+05    9.44639e+05   -5.81200e+04   -7.30291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06967e+04   -5.86246e+06    1.18452e+06   -4.67794e+06   -4.40429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13440e+02   -2.10808e+02   -3.98947e+01    4.97706e-06

           Step           Time
       15035000    30070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19899e+04    6.03931e+04    4.13256e+04    3.69691e+03   -9.75784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81237e+04    3.77719e+05    9.44084e+05   -5.81390e+04   -7.29960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09893e+04   -5.85918e+06    1.18017e+06   -4.67901e+06   -4.40416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12289e+02   -2.10946e+02   -3.69992e+01    4.93956e-06

           Step           Time
       15040000    30080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17260e+04    6.04726e+04    4.10845e+04    3.84413e+03   -9.46789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83365e+04    3.77026e+05    9.48118e+05   -5.81725e+04   -7.30570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09967e+04   -5.86173e+06    1.18448e+06   -4.67725e+06   -4.40414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.11189e+02    1.33348e+01    4.99416e-06

           Step           Time
       15045000    30090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15499e+04    6.04114e+04    4.12900e+04    3.58606e+03   -9.69112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81455e+04    3.77734e+05    9.42907e+05   -5.80927e+04   -7.30022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12757e+04   -5.86111e+06    1.17931e+06   -4.68180e+06   -4.40397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12060e+02   -2.10611e+02   -9.70887e+01    4.91747e-06

           Step           Time
       15050000    30100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18072e+04    6.01041e+04    4.11045e+04    3.68867e+03   -9.29529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82433e+04    3.77110e+05    9.48550e+05   -5.81306e+04   -7.30800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11399e+04   -5.86368e+06    1.18431e+06   -4.67937e+06   -4.40400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13383e+02   -2.10885e+02   -3.67434e+01    4.94754e-06

           Step           Time
       15055000    30110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11564e+04    6.04157e+04    4.11154e+04    3.62286e+03   -9.49925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83577e+04    3.77884e+05    9.41552e+05   -5.81557e+04   -7.29408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10022e+04   -5.85662e+06    1.18435e+06   -4.67228e+06   -4.40392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.11067e+02   -2.84939e+01    4.96574e-06

           Step           Time
       15060000    30120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18835e+04    6.00526e+04    4.13523e+04    3.79381e+03   -9.68294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81548e+04    3.77206e+05    9.38914e+05   -5.81445e+04   -7.29283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07828e+04   -5.85852e+06    1.18516e+06   -4.67336e+06   -4.40384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13607e+02   -2.10986e+02   -1.29105e+02    4.97557e-06

           Step           Time
       15065000    30130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15401e+04    6.02699e+04    4.11528e+04    3.73682e+03   -9.61706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82142e+04    3.78068e+05    9.48137e+05   -5.81740e+04   -7.30425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08652e+04   -5.86006e+06    1.18085e+06   -4.67921e+06   -4.40367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12468e+02   -2.11200e+02    2.51173e+01    4.93622e-06

           Step           Time
       15070000    30140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14482e+04    5.93481e+04    4.13541e+04    3.65287e+03   -9.70686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81750e+04    3.78391e+05    9.44033e+05   -5.81205e+04   -7.30308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11798e+04   -5.86333e+06    1.18139e+06   -4.68194e+06   -4.40366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12610e+02   -2.10812e+02   -7.19734e+01    5.02268e-06

           Step           Time
       15075000    30150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13282e+04    6.00435e+04    4.13042e+04    3.79140e+03   -9.68711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82117e+04    3.79158e+05    9.45936e+05   -5.82031e+04   -7.30718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10722e+04   -5.86423e+06    1.18320e+06   -4.68103e+06   -4.40355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.11411e+02   -2.98129e+01    4.90214e-06

           Step           Time
       15080000    30160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14392e+04    5.92168e+04    4.13799e+04    3.77738e+03   -9.59260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83855e+04    3.77983e+05    9.49222e+05   -5.81482e+04   -7.30550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11662e+04   -5.86067e+06    1.18245e+06   -4.67822e+06   -4.40349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12891e+02   -2.11013e+02    4.02297e+01    4.91784e-06

           Step           Time
       15085000    30170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16293e+04    6.02148e+04    4.15600e+04    3.70280e+03   -9.46667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80795e+04    3.77559e+05    9.48267e+05   -5.81401e+04   -7.30535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11906e+04   -5.86075e+06    1.18477e+06   -4.67598e+06   -4.40341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13504e+02   -2.10954e+02   -3.11176e+01    4.97532e-06

           Step           Time
       15090000    30180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20116e+04    6.02016e+04    4.13853e+04    3.85317e+03   -9.63925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78771e+04    3.77778e+05    9.46760e+05   -5.81739e+04   -7.30521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09915e+04   -5.86217e+06    1.18214e+06   -4.68003e+06   -4.40326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12809e+02   -2.11199e+02   -6.25587e+01    5.00598e-06

           Step           Time
       15095000    30190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18507e+04    6.02845e+04    4.14964e+04    3.65349e+03   -9.56006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81753e+04    3.77651e+05    9.49431e+05   -5.82006e+04   -7.30629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10032e+04   -5.86050e+06    1.18234e+06   -4.67816e+06   -4.40313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12862e+02   -2.11393e+02    4.44544e+01    5.00902e-06

           Step           Time
       15100000    30200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20557e+04    5.96321e+04    4.09962e+04    3.62404e+03   -9.43247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81628e+04    3.77759e+05    9.47630e+05   -5.81932e+04   -7.30715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09341e+04   -5.86398e+06    1.18040e+06   -4.68359e+06   -4.40306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12347e+02   -2.11339e+02    1.91935e+01    4.95650e-06

           Step           Time
       15105000    30210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15630e+04    5.98818e+04    4.12705e+04    3.74167e+03   -9.34115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81779e+04    3.77551e+05    9.46849e+05   -5.81069e+04   -7.29985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10430e+04   -5.85722e+06    1.18414e+06   -4.67308e+06   -4.40306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13337e+02   -2.10713e+02    7.36523e+00    4.95037e-06

           Step           Time
       15110000    30220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17424e+04    6.00292e+04    4.13771e+04    3.70749e+03   -9.29109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82273e+04    3.77806e+05    9.48056e+05   -5.80861e+04   -7.30864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11112e+04   -5.86397e+06    1.18287e+06   -4.68110e+06   -4.40293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13001e+02   -2.10563e+02   -2.43418e+01    4.95819e-06

           Step           Time
       15115000    30230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20097e+04    6.03676e+04    4.13437e+04    3.76469e+03   -9.64754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80798e+04    3.77396e+05    9.45681e+05   -5.81253e+04   -7.30030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10273e+04   -5.85840e+06    1.18519e+06   -4.67321e+06   -4.40286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13616e+02   -2.10847e+02   -2.62073e+01    4.89640e-06

           Step           Time
       15120000    30240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17191e+04    6.00502e+04    4.11598e+04    3.72702e+03   -9.44211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81058e+04    3.77826e+05    9.50938e+05   -5.81758e+04   -7.31102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08497e+04   -5.86426e+06    1.18219e+06   -4.68207e+06   -4.40279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.11213e+02    3.68208e+01    4.84501e-06

           Step           Time
       15125000    30250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16985e+04    6.00194e+04    4.13183e+04    3.75422e+03   -9.59449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81246e+04    3.78252e+05    9.47118e+05   -5.81174e+04   -7.30132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10468e+04   -5.85770e+06    1.18578e+06   -4.67192e+06   -4.40270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13773e+02   -2.10790e+02    2.72670e-01    4.92294e-06

           Step           Time
       15130000    30260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17510e+04    6.05174e+04    4.12644e+04    3.70749e+03   -9.60899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83623e+04    3.77334e+05    9.48759e+05   -5.81870e+04   -7.30855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07488e+04   -5.86390e+06    1.18499e+06   -4.67891e+06   -4.40258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13564e+02   -2.11294e+02    7.96618e+00    4.92220e-06

           Step           Time
       15135000    30270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15690e+04    5.99166e+04    4.15761e+04    3.55610e+03   -9.64581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80484e+04    3.78099e+05    9.50204e+05   -5.80820e+04   -7.30813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12459e+04   -5.86164e+06    1.18223e+06   -4.67942e+06   -4.40247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12832e+02   -2.10533e+02   -1.00698e+01    4.95898e-06

           Step           Time
       15140000    30280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17807e+04    6.02822e+04    4.12141e+04    3.64662e+03   -9.71735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81097e+04    3.76904e+05    9.54845e+05   -5.82085e+04   -7.31048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10851e+04   -5.86054e+06    1.18018e+06   -4.68036e+06   -4.40234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12290e+02   -2.11450e+02    7.23013e+01    5.01096e-06

           Step           Time
       15145000    30290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15033e+04    5.91335e+04    4.15229e+04    3.89151e+03   -9.62299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84120e+04    3.78311e+05    9.45775e+05   -5.81706e+04   -7.30331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11523e+04   -5.86140e+06    1.18385e+06   -4.67755e+06   -4.40229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.11175e+02   -9.64164e+00    5.01157e-06

           Step           Time
       15150000    30300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16737e+04    5.97885e+04    4.11001e+04    3.77376e+03   -9.46229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80741e+04    3.77525e+05    9.51754e+05   -5.81512e+04   -7.31303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08753e+04   -5.86607e+06    1.18125e+06   -4.68482e+06   -4.40215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12574e+02   -2.11034e+02    1.74322e+00    4.87112e-06

           Step           Time
       15155000    30310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15683e+04    5.98914e+04    4.12969e+04    3.65339e+03   -9.56347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83228e+04    3.78055e+05    9.52188e+05   -5.81932e+04   -7.30879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08049e+04   -5.86076e+06    1.18155e+06   -4.67922e+06   -4.40210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12653e+02   -2.11339e+02    7.27881e+01    4.87442e-06

           Step           Time
       15160000    30320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19787e+04    5.99640e+04    4.11067e+04    3.69597e+03   -9.48964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82560e+04    3.78009e+05    9.51656e+05   -5.81653e+04   -7.30768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13412e+04   -5.85933e+06    1.18390e+06   -4.67543e+06   -4.40196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13274e+02   -2.11137e+02    3.80482e+01    5.06478e-06

           Step           Time
       15165000    30330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17067e+04    5.96904e+04    4.09675e+04    3.60208e+03   -9.46783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81177e+04    3.78254e+05    9.45753e+05   -5.80229e+04   -7.30239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12963e+04   -5.86050e+06    1.18110e+06   -4.67939e+06   -4.40193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.10105e+02   -5.21131e+01    4.97607e-06

           Step           Time
       15170000    30340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14522e+04    6.01941e+04    4.13092e+04    3.71043e+03   -9.66934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80783e+04    3.77620e+05    9.50065e+05   -5.81758e+04   -7.30349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12686e+04   -5.85764e+06    1.18113e+06   -4.67650e+06   -4.40182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12543e+02   -2.11212e+02    2.05174e+01    4.83760e-06

           Step           Time
       15175000    30350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19624e+04    6.01150e+04    4.11687e+04    3.59712e+03   -9.62335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80995e+04    3.78097e+05    9.45321e+05   -5.82013e+04   -7.30305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09166e+04   -5.86160e+06    1.18272e+06   -4.67888e+06   -4.40172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.11398e+02   -2.76069e+01    4.91939e-06

           Step           Time
       15180000    30360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15241e+04    6.01095e+04    4.10012e+04    3.64205e+03   -9.39383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81842e+04    3.78235e+05    9.49725e+05   -5.81022e+04   -7.30567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10021e+04   -5.85974e+06    1.18508e+06   -4.67466e+06   -4.40170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13588e+02   -2.10679e+02    2.68022e+01    4.92991e-06

           Step           Time
       15185000    30370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11073e+04    6.08036e+04    4.10221e+04    3.72546e+03   -9.52678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82965e+04    3.78683e+05    9.44350e+05   -5.81101e+04   -7.29941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12390e+04   -5.85782e+06    1.18135e+06   -4.67647e+06   -4.40159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12599e+02   -2.10737e+02   -2.59186e+01    4.98436e-06

           Step           Time
       15190000    30380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14326e+04    5.96870e+04    4.13015e+04    3.55971e+03   -9.54733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82790e+04    3.78083e+05    9.47691e+05   -5.81738e+04   -7.30160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16627e+04   -5.85762e+06    1.18240e+06   -4.67522e+06   -4.40158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.11198e+02    2.48804e+01    5.03354e-06

           Step           Time
       15195000    30390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15715e+04    6.02339e+04    4.12651e+04    3.77902e+03   -9.58044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81237e+04    3.78371e+05    9.47073e+05   -5.81604e+04   -7.30182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14241e+04   -5.85772e+06    1.18129e+06   -4.67642e+06   -4.40143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12585e+02   -2.11101e+02   -5.07227e-01    4.97707e-06

Writing checkpoint, step 15197900 at Tue Sep 10 21:35:34 2024


           Step           Time
       15200000    30400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10611e+04    6.00252e+04    4.11024e+04    3.59221e+03   -9.49910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81099e+04    3.78026e+05    9.39824e+05   -5.81174e+04   -7.29548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09620e+04   -5.86039e+06    1.17896e+06   -4.68143e+06   -4.40143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11967e+02   -2.10790e+02   -9.16841e+01    4.93429e-06

           Step           Time
       15205000    30410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18022e+04    6.02939e+04    4.07798e+04    3.70524e+03   -9.62143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79538e+04    3.77911e+05    9.44312e+05   -5.81901e+04   -7.30399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09499e+04   -5.86410e+06    1.18101e+06   -4.68309e+06   -4.40125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.11316e+02   -6.52898e+01    4.91978e-06

           Step           Time
       15210000    30420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20285e+04    6.00776e+04    4.09966e+04    3.62235e+03   -9.49654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81112e+04    3.77555e+05    9.45706e+05   -5.80851e+04   -7.30115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12388e+04   -5.85939e+06    1.18242e+06   -4.67697e+06   -4.40121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.10556e+02   -4.82673e+01    4.92489e-06

           Step           Time
       15215000    30430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15538e+04    6.01216e+04    4.09438e+04    3.49433e+03   -9.57154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82608e+04    3.77872e+05    9.53023e+05   -5.82002e+04   -7.31750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09075e+04   -5.86910e+06    1.18167e+06   -4.68743e+06   -4.40109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12684e+02   -2.11390e+02    4.99895e+01    4.81437e-06

           Step           Time
       15220000    30440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17154e+04    6.00940e+04    4.11728e+04    3.77475e+03   -9.51199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82677e+04    3.77231e+05    9.48368e+05   -5.81412e+04   -7.30414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12502e+04   -5.85992e+06    1.18574e+06   -4.67418e+06   -4.40104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13762e+02   -2.10962e+02   -4.18679e+00    4.86376e-06

           Step           Time
       15225000    30450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14477e+04    6.03106e+04    4.12121e+04    3.70093e+03   -9.58703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83785e+04    3.78701e+05    9.47341e+05   -5.81931e+04   -7.30242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10244e+04   -5.85808e+06    1.18264e+06   -4.67544e+06   -4.40091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12943e+02   -2.11338e+02    3.11787e+01    4.94606e-06

           Step           Time
       15230000    30460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16806e+04    6.05352e+04    4.12172e+04    3.61315e+03   -9.74492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82310e+04    3.77951e+05    9.46083e+05   -5.81784e+04   -7.29888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12209e+04   -5.85627e+06    1.18336e+06   -4.67291e+06   -4.40082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.11231e+02   -7.35600e+00    4.95316e-06

           Step           Time
       15235000    30470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13588e+04    5.98466e+04    4.12491e+04    3.80241e+03   -9.42952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83877e+04    3.77806e+05    9.52196e+05   -5.82173e+04   -7.30663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10117e+04   -5.85862e+06    1.18122e+06   -4.67740e+06   -4.40080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12565e+02   -2.11514e+02    4.20901e+01    4.93878e-06

           Step           Time
       15240000    30480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17722e+04    6.02774e+04    4.11840e+04    3.74759e+03   -9.63957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82556e+04    3.78278e+05    9.52682e+05   -5.81823e+04   -7.31396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10426e+04   -5.86454e+06    1.18225e+06   -4.68229e+06   -4.40066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.11260e+02    3.91094e+01    5.00911e-06

           Step           Time
       15245000    30490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16850e+04    6.06309e+04    4.09173e+04    3.74352e+03   -9.65812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83630e+04    3.78212e+05    9.46808e+05   -5.81987e+04   -7.30221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06182e+04   -5.85909e+06    1.18677e+06   -4.67232e+06   -4.40059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14035e+02   -2.11379e+02   -7.06397e-01    4.99298e-06

           Step           Time
       15250000    30500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19749e+04    5.98675e+04    4.07835e+04    3.61041e+03   -9.43995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83410e+04    3.78173e+05    9.49252e+05   -5.81714e+04   -7.30634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08728e+04   -5.86108e+06    1.18382e+06   -4.67726e+06   -4.40046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.11181e+02    1.46586e+01    4.87898e-06

           Step           Time
       15255000    30510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17817e+04    5.97574e+04    4.13294e+04    3.71486e+03   -9.68265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84166e+04    3.78844e+05    9.44844e+05   -5.81929e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08201e+04   -5.86178e+06    1.18090e+06   -4.68088e+06   -4.40044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12480e+02   -2.11337e+02   -2.78159e+01    4.85876e-06

           Step           Time
       15260000    30520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14739e+04    6.06509e+04    4.13266e+04    3.61201e+03   -9.60178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82896e+04    3.78805e+05    9.47055e+05   -5.81641e+04   -7.30344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12074e+04   -5.85879e+06    1.18544e+06   -4.67335e+06   -4.40040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13681e+02   -2.11128e+02    2.29477e+01    4.95987e-06

           Step           Time
       15265000    30530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14643e+04    6.04051e+04    4.14486e+04    3.64059e+03   -9.60050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82562e+04    3.78202e+05    9.47441e+05   -5.80894e+04   -7.30425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11570e+04   -5.85993e+06    1.18172e+06   -4.67821e+06   -4.40030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12698e+02   -2.10587e+02   -2.65939e+00    4.86100e-06

           Step           Time
       15270000    30540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19097e+04    5.99648e+04    4.11245e+04    3.60617e+03   -9.68385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83591e+04    3.77282e+05    9.46856e+05   -5.80837e+04   -7.30020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11411e+04   -5.85772e+06    1.17985e+06   -4.67787e+06   -4.40021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12204e+02   -2.10545e+02   -2.18320e+01    4.93252e-06

           Step           Time
       15275000    30550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17636e+04    6.00952e+04    4.13677e+04    3.57161e+03   -9.51988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80662e+04    3.77084e+05    9.46380e+05   -5.81591e+04   -7.30373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10509e+04   -5.86203e+06    1.18500e+06   -4.67703e+06   -4.40024e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13566e+02   -2.11092e+02   -5.04083e+01    5.03366e-06

           Step           Time
       15280000    30560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15136e+04    6.01080e+04    4.12324e+04    3.76591e+03   -9.57866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83542e+04    3.77762e+05    9.52361e+05   -5.81875e+04   -7.30764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09065e+04   -5.85941e+06    1.18293e+06   -4.67648e+06   -4.40007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13018e+02   -2.11298e+02    1.02421e+02    4.97109e-06

           Step           Time
       15285000    30570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10661e+04    6.08046e+04    4.11596e+04    3.59818e+03   -9.59256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84240e+04    3.77318e+05    9.44658e+05   -5.81112e+04   -7.29978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10392e+04   -5.85941e+06    1.18630e+06   -4.67311e+06   -4.40000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13910e+02   -2.10745e+02   -1.14221e+01    4.93582e-06

           Step           Time
       15290000    30580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17931e+04    5.98520e+04    4.10727e+04    3.74608e+03   -9.40594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80645e+04    3.78066e+05    9.46530e+05   -5.81797e+04   -7.30768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11353e+04   -5.86501e+06    1.18071e+06   -4.68430e+06   -4.39989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12430e+02   -2.11241e+02   -4.37264e+01    4.94926e-06

           Step           Time
       15295000    30590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16300e+04    6.00000e+04    4.12730e+04    3.70201e+03   -9.76859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80576e+04    3.78239e+05    9.46278e+05   -5.81693e+04   -7.30061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10991e+04   -5.85827e+06    1.18323e+06   -4.67504e+06   -4.39990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.11166e+02    5.48102e+00    4.91627e-06

           Step           Time
       15300000    30600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14148e+04    6.08938e+04    4.12113e+04    3.59835e+03   -9.58224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83375e+04    3.77175e+05    9.45325e+05   -5.82539e+04   -7.30345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12162e+04   -5.86212e+06    1.18220e+06   -4.67992e+06   -4.39972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12825e+02   -2.11780e+02    1.84803e+01    4.89649e-06

           Step           Time
       15305000    30610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17427e+04    5.91632e+04    4.13126e+04    3.72651e+03   -9.36183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83216e+04    3.78206e+05    9.47919e+05   -5.81385e+04   -7.30435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09019e+04   -5.86056e+06    1.18283e+06   -4.67773e+06   -4.39968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.10942e+02   -3.42906e+00    4.92601e-06

           Step           Time
       15310000    30620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19059e+04    6.03748e+04    4.14520e+04    3.62465e+03   -9.54689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82911e+04    3.78093e+05    9.48850e+05   -5.81556e+04   -7.30471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16305e+04   -5.85819e+06    1.18581e+06   -4.67238e+06   -4.39954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13780e+02   -2.11066e+02    2.43478e+01    4.87410e-06

           Step           Time
       15315000    30630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13314e+04    5.94037e+04    4.16476e+04    3.62872e+03   -9.61690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86329e+04    3.77932e+05    9.48959e+05   -5.82055e+04   -7.30769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07673e+04   -5.86321e+06    1.18078e+06   -4.68243e+06   -4.39951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12448e+02   -2.11428e+02    6.60110e+01    4.95140e-06

           Step           Time
       15320000    30640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19078e+04    5.93833e+04    4.10996e+04    3.72160e+03   -9.46127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82774e+04    3.78202e+05    9.46241e+05   -5.81577e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07282e+04   -5.86206e+06    1.18100e+06   -4.68106e+06   -4.39948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12506e+02   -2.11081e+02   -2.16967e+01    4.94875e-06

           Step           Time
       15325000    30650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17880e+04    6.02847e+04    4.15446e+04    3.65430e+03   -9.68804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82559e+04    3.77240e+05    9.46953e+05   -5.80944e+04   -7.30534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10542e+04   -5.86235e+06    1.18344e+06   -4.67891e+06   -4.39941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.10623e+02   -3.24564e+01    4.91593e-06

           Step           Time
       15330000    30660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17874e+04    6.08875e+04    4.13116e+04    3.76745e+03   -9.52083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83556e+04    3.77494e+05    9.50727e+05   -5.81614e+04   -7.30807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11772e+04   -5.86025e+06    1.18623e+06   -4.67402e+06   -4.39924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13892e+02   -2.11109e+02    9.08279e+01    4.98920e-06

           Step           Time
       15335000    30670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17382e+04    6.01560e+04    4.12433e+04    3.74270e+03   -9.60155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82397e+04    3.77678e+05    9.50099e+05   -5.81617e+04   -7.30504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09768e+04   -5.85892e+06    1.18234e+06   -4.67659e+06   -4.39912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12862e+02   -2.11110e+02    2.44951e+01    4.87255e-06

           Step           Time
       15340000    30680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18132e+04    6.07732e+04    4.09610e+04    3.48888e+03   -9.45127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82304e+04    3.77376e+05    9.42990e+05   -5.81275e+04   -7.29962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09009e+04   -5.86066e+06    1.18331e+06   -4.67735e+06   -4.39905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.10862e+02   -7.44261e+01    4.90220e-06

           Step           Time
       15345000    30690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15992e+04    5.95750e+04    4.11339e+04    3.71509e+03   -9.37340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81057e+04    3.78196e+05    9.46512e+05   -5.82536e+04   -7.30577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08552e+04   -5.86371e+06    1.18269e+06   -4.68102e+06   -4.39909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.11777e+02   -4.35769e+01    5.03177e-06

           Step           Time
       15350000    30700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19224e+04    5.98178e+04    4.11799e+04    3.75452e+03   -9.72782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83304e+04    3.77419e+05    9.46801e+05   -5.80833e+04   -7.29975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11688e+04   -5.85717e+06    1.18669e+06   -4.67048e+06   -4.39899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14013e+02   -2.10542e+02   -6.12361e+00    4.96620e-06

           Step           Time
       15355000    30710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17601e+04    5.97758e+04    4.12374e+04    3.66485e+03   -9.44672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82644e+04    3.78026e+05    9.50420e+05   -5.81906e+04   -7.30886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09646e+04   -5.86239e+06    1.18304e+06   -4.67934e+06   -4.39891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.11320e+02    5.50108e+01    4.92775e-06

           Step           Time
       15360000    30720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22029e+04    5.98038e+04    4.11156e+04    3.59731e+03   -9.49397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82817e+04    3.77408e+05    9.48097e+05   -5.80815e+04   -7.30338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09644e+04   -5.85949e+06    1.18518e+06   -4.67431e+06   -4.39882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13613e+02   -2.10529e+02   -3.43171e+01    4.92108e-06

           Step           Time
       15365000    30730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19013e+04    6.04580e+04    4.12515e+04    3.55233e+03   -9.46059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81942e+04    3.78048e+05    9.43000e+05   -5.80936e+04   -7.29763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12994e+04   -5.85748e+06    1.18424e+06   -4.67324e+06   -4.39870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13365e+02   -2.10617e+02   -7.15403e+01    4.91894e-06

Writing checkpoint, step 15366800 at Tue Sep 10 21:50:34 2024


           Step           Time
       15370000    30740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13632e+04    6.09662e+04    4.14856e+04    3.70871e+03   -9.50793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82840e+04    3.78129e+05    9.47916e+05   -5.80911e+04   -7.30619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10294e+04   -5.86091e+06    1.18401e+06   -4.67690e+06   -4.39852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13304e+02   -2.10599e+02    3.76980e+00    4.94995e-06

           Step           Time
       15375000    30750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16215e+04    5.98413e+04    4.11891e+04    3.63986e+03   -9.59596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82022e+04    3.78238e+05    9.55515e+05   -5.82365e+04   -7.31770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08627e+04   -5.86642e+06    1.18221e+06   -4.68421e+06   -4.39845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12827e+02   -2.11653e+02    8.94881e+01    4.94515e-06

           Step           Time
       15380000    30760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14286e+04    6.04768e+04    4.10642e+04    3.74912e+03   -9.33311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80960e+04    3.77188e+05    9.45277e+05   -5.80571e+04   -7.29881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13547e+04   -5.85757e+06    1.17961e+06   -4.67795e+06   -4.39847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12140e+02   -2.10353e+02   -7.48659e+01    4.88332e-06

           Step           Time
       15385000    30770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13336e+04    6.03953e+04    4.10359e+04    3.66168e+03   -9.46031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82887e+04    3.77812e+05    9.55205e+05   -5.81681e+04   -7.31645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09781e+04   -5.86537e+06    1.18080e+06   -4.68457e+06   -4.39827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12454e+02   -2.11157e+02    8.67344e+01    4.97703e-06

           Step           Time
       15390000    30780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20167e+04    6.07349e+04    4.16822e+04    3.80064e+03   -9.63528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81984e+04    3.77328e+05    9.48457e+05   -5.80660e+04   -7.30614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12427e+04   -5.86038e+06    1.18438e+06   -4.67600e+06   -4.39819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13402e+02   -2.10418e+02    5.85842e+00    4.98806e-06

           Step           Time
       15395000    30790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17312e+04    6.05191e+04    4.06687e+04    3.63981e+03   -9.50126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83451e+04    3.78343e+05    9.47990e+05   -5.82156e+04   -7.30339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10675e+04   -5.85880e+06    1.18543e+06   -4.67337e+06   -4.39816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13680e+02   -2.11502e+02    7.16088e+01    5.00297e-06

           Step           Time
       15400000    30800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16179e+04    5.97265e+04    4.14483e+04    3.69954e+03   -9.63953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82700e+04    3.78055e+05    9.47969e+05   -5.80960e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10362e+04   -5.86131e+06    1.18440e+06   -4.67691e+06   -4.39813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13408e+02   -2.10634e+02   -1.22469e+01    4.94190e-06

           Step           Time
       15405000    30810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16223e+04    6.03417e+04    4.10119e+04    3.75018e+03   -9.54775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83578e+04    3.77338e+05    9.55320e+05   -5.82375e+04   -7.31704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11532e+04   -5.86593e+06    1.18212e+06   -4.68381e+06   -4.39795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12804e+02   -2.11661e+02    8.50965e+01    4.91306e-06

           Step           Time
       15410000    30820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15646e+04    5.98233e+04    4.13408e+04    3.64986e+03   -9.67013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82224e+04    3.77710e+05    9.48940e+05   -5.82039e+04   -7.30640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13440e+04   -5.86168e+06    1.18437e+06   -4.67731e+06   -4.39794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13399e+02   -2.11417e+02    2.96675e+01    4.97398e-06

           Step           Time
       15415000    30830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18314e+04    5.99899e+04    4.10161e+04    3.62832e+03   -9.49160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81749e+04    3.78164e+05    9.47143e+05   -5.81300e+04   -7.30672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08970e+04   -5.86350e+06    1.18236e+06   -4.68115e+06   -4.39785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.10881e+02   -1.83572e+01    4.98427e-06

           Step           Time
       15420000    30840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15424e+04    6.01054e+04    4.11586e+04    3.65432e+03   -9.47384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82768e+04    3.77722e+05    9.48287e+05   -5.81956e+04   -7.30659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10035e+04   -5.86251e+06    1.18477e+06   -4.67774e+06   -4.39777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13504e+02   -2.11357e+02    2.28358e+01    4.90726e-06

           Step           Time
       15425000    30850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16537e+04    5.98968e+04    4.15039e+04    3.63930e+03   -9.56624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83018e+04    3.77938e+05    9.45549e+05   -5.81653e+04   -7.30117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09853e+04   -5.85943e+06    1.18095e+06   -4.67848e+06   -4.39770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12493e+02   -2.11137e+02   -1.60932e+01    4.91635e-06

           Step           Time
       15430000    30860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14551e+04    5.99920e+04    4.13085e+04    3.68839e+03   -9.52662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83544e+04    3.76868e+05    9.45025e+05   -5.81599e+04   -7.29996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08848e+04   -5.86007e+06    1.18357e+06   -4.67650e+06   -4.39771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.11098e+02   -1.44244e+01    4.97792e-06

           Step           Time
       15435000    30870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13882e+04    6.01381e+04    4.11100e+04    3.68403e+03   -9.55421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83081e+04    3.78399e+05    9.51489e+05   -5.80888e+04   -7.31005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07917e+04   -5.86239e+06    1.18330e+06   -4.67908e+06   -4.39756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13117e+02   -2.10582e+02    4.64574e+01    4.94920e-06

           Step           Time
       15440000    30880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20924e+04    6.03904e+04    4.13559e+04    3.70364e+03   -9.72490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81958e+04    3.76828e+05    9.45414e+05   -5.80659e+04   -7.30059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11012e+04   -5.85930e+06    1.18160e+06   -4.67770e+06   -4.39748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.10416e+02   -4.43015e+01    5.00055e-06

           Step           Time
       15445000    30890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13663e+04    6.08366e+04    4.11981e+04    3.62168e+03   -9.51727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83363e+04    3.76945e+05    9.44586e+05   -5.80886e+04   -7.30054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12826e+04   -5.85998e+06    1.18179e+06   -4.67819e+06   -4.39748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.10581e+02   -4.63969e+01    4.95437e-06

           Step           Time
       15450000    30900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19003e+04    6.07134e+04    4.13148e+04    3.73373e+03   -9.59237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81876e+04    3.77049e+05    9.46528e+05   -5.82017e+04   -7.30291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10939e+04   -5.86018e+06    1.18354e+06   -4.67664e+06   -4.39731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13180e+02   -2.11401e+02   -2.29522e+01    5.00902e-06

           Step           Time
       15455000    30910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17158e+04    5.98767e+04    4.10382e+04    3.63145e+03   -9.48342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80486e+04    3.77658e+05    9.46840e+05   -5.81196e+04   -7.30303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13756e+04   -5.86045e+06    1.18418e+06   -4.67627e+06   -4.39731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.10806e+02   -1.58292e+01    4.99136e-06

           Step           Time
       15460000    30920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21776e+04    6.01097e+04    4.09608e+04    3.66988e+03   -9.56150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83203e+04    3.77829e+05    9.46332e+05   -5.81951e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08621e+04   -5.86011e+06    1.18529e+06   -4.67482e+06   -4.39718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13643e+02   -2.11353e+02   -4.64061e+00    4.96954e-06

           Step           Time
       15465000    30930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15183e+04    6.03987e+04    4.10788e+04    3.56539e+03   -9.56467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82673e+04    3.77905e+05    9.49588e+05   -5.82768e+04   -7.30484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11633e+04   -5.85919e+06    1.18113e+06   -4.67806e+06   -4.39708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12541e+02   -2.11946e+02    6.42380e+01    4.95699e-06

           Step           Time
       15470000    30940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17177e+04    5.98651e+04    4.12468e+04    3.74873e+03   -9.50559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83428e+04    3.77705e+05    9.50378e+05   -5.82241e+04   -7.30511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14988e+04   -5.85834e+06    1.18664e+06   -4.67170e+06   -4.39704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13999e+02   -2.11563e+02    1.33735e+01    5.01605e-06

           Step           Time
       15475000    30950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17392e+04    6.00834e+04    4.11564e+04    3.69114e+03   -9.57466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81444e+04    3.77130e+05    9.49036e+05   -5.81854e+04   -7.30694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08710e+04   -5.86284e+06    1.18672e+06   -4.67613e+06   -4.39691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14020e+02   -2.11282e+02   -2.96268e+00    4.92260e-06

           Step           Time
       15480000    30960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15805e+04    6.05070e+04    4.09690e+04    3.79434e+03   -9.46987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81737e+04    3.78648e+05    9.44588e+05   -5.80925e+04   -7.29787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13341e+04   -5.85584e+06    1.18229e+06   -4.67355e+06   -4.39677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12848e+02   -2.10609e+02   -1.28051e+01    4.95817e-06

           Step           Time
       15485000    30970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14604e+04    5.99630e+04    4.09616e+04    3.66853e+03   -9.39377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83292e+04    3.77897e+05    9.48664e+05   -5.81149e+04   -7.30338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13453e+04   -5.85860e+06    1.18126e+06   -4.67734e+06   -4.39668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12575e+02   -2.10772e+02    2.80459e+01    4.94858e-06

           Step           Time
       15490000    30980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12381e+04    5.97469e+04    4.11512e+04    3.71525e+03   -9.37309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84836e+04    3.77459e+05    9.45505e+05   -5.81556e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10742e+04   -5.86256e+06    1.18118e+06   -4.68139e+06   -4.39664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.11066e+02   -6.08320e+00    4.92527e-06

           Step           Time
       15495000    30990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15901e+04    6.05197e+04    4.13837e+04    3.56784e+03   -9.58554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80971e+04    3.77542e+05    9.50234e+05   -5.81602e+04   -7.30735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11775e+04   -5.86098e+06    1.18246e+06   -4.67852e+06   -4.39649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.11100e+02    2.52086e+01    4.95469e-06

           Step           Time
       15500000    31000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16836e+04    6.00438e+04    4.06945e+04    3.65052e+03   -9.66467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83984e+04    3.78068e+05    9.44808e+05   -5.81439e+04   -7.30209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09584e+04   -5.86159e+06    1.18342e+06   -4.67817e+06   -4.39648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13149e+02   -2.10982e+02   -2.34419e+01    4.96878e-06

           Step           Time
       15505000    31010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15606e+04    5.97149e+04    4.07449e+04    3.65991e+03   -9.68507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83406e+04    3.77944e+05    9.49644e+05   -5.81338e+04   -7.30541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09908e+04   -5.86063e+06    1.18125e+06   -4.67938e+06   -4.39636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12574e+02   -2.10909e+02    4.69723e+01    4.97034e-06

           Step           Time
       15510000    31020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12727e+04    6.02952e+04    4.10779e+04    3.67928e+03   -9.41047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85380e+04    3.77537e+05    9.49551e+05   -5.81619e+04   -7.30893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09348e+04   -5.86362e+06    1.18467e+06   -4.67895e+06   -4.39625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13479e+02   -2.11112e+02    2.78160e+01    4.96681e-06

           Step           Time
       15515000    31030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14819e+04    5.96281e+04    4.10470e+04    3.75027e+03   -9.48404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82423e+04    3.77640e+05    9.54388e+05   -5.81575e+04   -7.31349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12721e+04   -5.86369e+06    1.18194e+06   -4.68175e+06   -4.39618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12756e+02   -2.11080e+02    5.50163e+01    4.99967e-06

           Step           Time
       15520000    31040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15026e+04    6.03731e+04    4.14006e+04    3.74173e+03   -9.59385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82512e+04    3.77738e+05    9.47566e+05   -5.80906e+04   -7.30268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12966e+04   -5.85850e+06    1.18504e+06   -4.67346e+06   -4.39608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13577e+02   -2.10595e+02    2.12720e+01    5.03104e-06

           Step           Time
       15525000    31050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14249e+04    5.98289e+04    4.09860e+04    3.57536e+03   -9.51318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83424e+04    3.78062e+05    9.51737e+05   -5.81836e+04   -7.31099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10499e+04   -5.86368e+06    1.18488e+06   -4.67880e+06   -4.39597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13533e+02   -2.11270e+02    1.06896e+01    5.04317e-06

           Step           Time
       15530000    31060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15011e+04    6.02029e+04    4.10283e+04    3.61953e+03   -9.52613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81923e+04    3.78587e+05    9.47647e+05   -5.81668e+04   -7.30538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11551e+04   -5.86114e+06    1.18343e+06   -4.67771e+06   -4.39586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13151e+02   -2.11148e+02   -1.00092e+01    4.99749e-06

           Step           Time
       15535000    31070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16827e+04    6.03526e+04    4.09400e+04    3.62573e+03   -9.55042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81743e+04    3.77354e+05    9.46169e+05   -5.80700e+04   -7.29934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11604e+04   -5.85750e+06    1.18047e+06   -4.67703e+06   -4.39570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12367e+02   -2.10446e+02   -4.89842e+01    5.04411e-06

Writing checkpoint, step 15535800 at Tue Sep 10 22:05:34 2024


           Step           Time
       15540000    31080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17240e+04    6.04560e+04    4.09273e+04    3.59234e+03   -9.46301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81358e+04    3.77398e+05    9.54753e+05   -5.81972e+04   -7.31333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08401e+04   -5.86317e+06    1.18250e+06   -4.68067e+06   -4.39560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12905e+02   -2.11368e+02    7.80404e+01    4.83323e-06

           Step           Time
       15545000    31090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20287e+04    6.07446e+04    4.09578e+04    3.64300e+03   -9.56525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79706e+04    3.77969e+05    9.47673e+05   -5.81646e+04   -7.30734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08960e+04   -5.86319e+06    1.18603e+06   -4.67716e+06   -4.39554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13838e+02   -2.11132e+02   -4.90810e+01    4.95381e-06

           Step           Time
       15550000    31100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21201e+04    6.04241e+04    4.10403e+04    3.81238e+03   -9.61609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82380e+04    3.77429e+05    9.47010e+05   -5.81737e+04   -7.30356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08046e+04   -5.86047e+06    1.18444e+06   -4.67603e+06   -4.39543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.11198e+02   -1.21381e+01    4.97022e-06

           Step           Time
       15555000    31110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17052e+04    6.04914e+04    4.10563e+04    3.80831e+03   -9.57432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83552e+04    3.77244e+05    9.45411e+05   -5.81399e+04   -7.30048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10979e+04   -5.85903e+06    1.18262e+06   -4.67641e+06   -4.39542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.10952e+02    1.04772e+01    4.98016e-06

           Step           Time
       15560000    31120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19478e+04    6.07412e+04    4.10180e+04    3.72358e+03   -9.57005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80918e+04    3.77791e+05    9.52880e+05   -5.81931e+04   -7.30914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09354e+04   -5.85977e+06    1.18147e+06   -4.67831e+06   -4.39526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12630e+02   -2.11338e+02    4.34699e+01    4.98382e-06

           Step           Time
       15565000    31130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16165e+04    6.03427e+04    4.08871e+04    3.74148e+03   -9.50379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81820e+04    3.78243e+05    9.44194e+05   -5.80825e+04   -7.29744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11206e+04   -5.85670e+06    1.18137e+06   -4.67534e+06   -4.39521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.10537e+02   -4.15190e+01    4.90914e-06

           Step           Time
       15570000    31140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10288e+04    6.01610e+04    4.12454e+04    3.71738e+03   -9.57449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83957e+04    3.78163e+05    9.50419e+05   -5.81865e+04   -7.31003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11858e+04   -5.86347e+06    1.18302e+06   -4.68045e+06   -4.39518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13043e+02   -2.11291e+02    8.44760e+01    5.07780e-06

           Step           Time
       15575000    31150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15601e+04    5.93978e+04    4.08520e+04    3.81925e+03   -9.61132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83780e+04    3.78127e+05    9.51883e+05   -5.81505e+04   -7.31357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11742e+04   -5.86614e+06    1.18299e+06   -4.68315e+06   -4.39509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.11029e+02    2.55978e+01    4.95300e-06

           Step           Time
       15580000    31160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15174e+04    6.05468e+04    4.11972e+04    3.69257e+03   -9.59582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83032e+04    3.77251e+05    9.49930e+05   -5.81877e+04   -7.30755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10541e+04   -5.86184e+06    1.18153e+06   -4.68031e+06   -4.39488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12647e+02   -2.11299e+02    4.99594e+01    4.96215e-06

           Step           Time
       15585000    31170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17353e+04    6.03552e+04    4.10633e+04    3.61340e+03   -9.51461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80803e+04    3.77836e+05    9.46043e+05   -5.82036e+04   -7.30422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12107e+04   -5.86200e+06    1.18626e+06   -4.67574e+06   -4.39489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13900e+02   -2.11415e+02   -5.40567e+01    5.03027e-06

           Step           Time
       15590000    31180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12680e+04    6.00890e+04    4.09874e+04    3.70059e+03   -9.40517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82876e+04    3.77354e+05    9.45967e+05   -5.82299e+04   -7.30688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08334e+04   -5.86603e+06    1.17968e+06   -4.68635e+06   -4.39477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12158e+02   -2.11605e+02   -2.22887e+01    4.93060e-06

           Step           Time
       15595000    31190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14636e+04    6.05593e+04    4.10401e+04    3.67269e+03   -9.61446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83509e+04    3.78911e+05    9.45703e+05   -5.81734e+04   -7.30648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10026e+04   -5.86356e+06    1.18236e+06   -4.68120e+06   -4.39461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.11195e+02    1.49476e+01    4.93838e-06

           Step           Time
       15600000    31200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15820e+04    5.98843e+04    4.13607e+04    3.77461e+03   -9.56741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82047e+04    3.78579e+05    9.47079e+05   -5.81401e+04   -7.30492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11484e+04   -5.86101e+06    1.18219e+06   -4.67882e+06   -4.39462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.10954e+02    1.22136e+01    5.00974e-06

           Step           Time
       15605000    31210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17993e+04    5.96658e+04    4.07944e+04    3.62648e+03   -9.51034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83670e+04    3.77590e+05    9.51008e+05   -5.81782e+04   -7.31425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09137e+04   -5.86817e+06    1.18484e+06   -4.68333e+06   -4.39450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13523e+02   -2.11230e+02    2.93943e+01    4.98248e-06

           Step           Time
       15610000    31220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17169e+04    6.01032e+04    4.09430e+04    3.69052e+03   -9.60737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82320e+04    3.78246e+05    9.45731e+05   -5.81409e+04   -7.30373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11997e+04   -5.86162e+06    1.18348e+06   -4.67814e+06   -4.39440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.10960e+02   -8.02926e+00    4.98750e-06

           Step           Time
       15615000    31230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13340e+04    5.97145e+04    4.09536e+04    3.78399e+03   -9.43108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82276e+04    3.77940e+05    9.42633e+05   -5.81180e+04   -7.29885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11798e+04   -5.86063e+06    1.18134e+06   -4.67929e+06   -4.39437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.10794e+02   -5.85498e+01    4.99019e-06

           Step           Time
       15620000    31240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15762e+04    6.05078e+04    4.11215e+04    3.71222e+03   -9.50573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82552e+04    3.78861e+05    9.44758e+05   -5.81129e+04   -7.29892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09835e+04   -5.85676e+06    1.18443e+06   -4.67233e+06   -4.39421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.10757e+02   -8.85186e+00    4.91512e-06

           Step           Time
       15625000    31250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15615e+04    6.00420e+04    4.06229e+04    3.57319e+03   -9.67767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82237e+04    3.78764e+05    9.51235e+05   -5.82119e+04   -7.31135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08713e+04   -5.86434e+06    1.18169e+06   -4.68265e+06   -4.39410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12691e+02   -2.11475e+02    3.75532e+01    4.95772e-06

           Step           Time
       15630000    31260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13026e+04    6.04165e+04    4.12346e+04    3.58435e+03   -9.54096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83645e+04    3.78131e+05    9.48916e+05   -5.81020e+04   -7.30685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11163e+04   -5.86143e+06    1.18397e+06   -4.67746e+06   -4.39408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.10678e+02    3.10163e+01    4.91495e-06

           Step           Time
       15635000    31270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16900e+04    6.06320e+04    4.08149e+04    3.65621e+03   -9.54040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80481e+04    3.78669e+05    9.47384e+05   -5.81832e+04   -7.30616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13638e+04   -5.86163e+06    1.18294e+06   -4.67869e+06   -4.39392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.11266e+02   -9.00611e+00    4.94689e-06

           Step           Time
       15640000    31280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19536e+04    6.01409e+04    4.11729e+04    3.53085e+03   -9.57243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84029e+04    3.78477e+05    9.49175e+05   -5.81919e+04   -7.30455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09160e+04   -5.85854e+06    1.18297e+06   -4.67558e+06   -4.39385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13028e+02   -2.11330e+02    6.70294e+01    4.95527e-06

           Step           Time
       15645000    31290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15610e+04    6.08328e+04    4.12187e+04    3.63972e+03   -9.54483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83631e+04    3.78409e+05    9.45333e+05   -5.81749e+04   -7.30088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13189e+04   -5.85792e+06    1.18357e+06   -4.67435e+06   -4.39377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13186e+02   -2.11206e+02    1.24533e+01    4.87407e-06

           Step           Time
       15650000    31300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17354e+04    5.94622e+04    4.09252e+04    3.56369e+03   -9.38925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81450e+04    3.78503e+05    9.50840e+05   -5.81086e+04   -7.30997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11323e+04   -5.86316e+06    1.18319e+06   -4.67997e+06   -4.39375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13086e+02   -2.10726e+02    1.55588e+01    4.96896e-06

           Step           Time
       15655000    31310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18442e+04    6.04079e+04    4.10117e+04    3.73727e+03   -9.49182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84153e+04    3.77584e+05    9.44364e+05   -5.81624e+04   -7.30196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12134e+04   -5.86104e+06    1.18238e+06   -4.67865e+06   -4.39359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.11116e+02   -2.35750e+01    4.99316e-06

           Step           Time
       15660000    31320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17460e+04    6.06798e+04    4.10268e+04    3.57783e+03   -9.61159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81458e+04    3.78215e+05    9.48242e+05   -5.82244e+04   -7.30667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07296e+04   -5.86215e+06    1.18096e+06   -4.68119e+06   -4.39348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.11566e+02   -4.21092e+00    5.02548e-06

           Step           Time
       15665000    31330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16630e+04    5.95521e+04    4.10554e+04    3.66400e+03   -9.50746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82754e+04    3.78775e+05    9.43964e+05   -5.82065e+04   -7.30085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09309e+04   -5.86068e+06    1.18515e+06   -4.67553e+06   -4.39353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13606e+02   -2.11435e+02   -1.82815e+01    4.93266e-06

           Step           Time
       15670000    31340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17320e+04    6.02134e+04    4.08517e+04    3.66703e+03   -9.45679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82971e+04    3.78407e+05    9.46565e+05   -5.81364e+04   -7.30334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11362e+04   -5.86006e+06    1.18560e+06   -4.67447e+06   -4.39339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13724e+02   -2.10927e+02   -2.83933e+00    4.91711e-06

           Step           Time
       15675000    31350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16785e+04    6.02994e+04    4.12707e+04    3.56836e+03   -9.42682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80694e+04    3.78703e+05    9.49420e+05   -5.81647e+04   -7.30934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10722e+04   -5.86285e+06    1.18285e+06   -4.68000e+06   -4.39327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12996e+02   -2.11133e+02    2.44518e+01    4.94782e-06

           Step           Time
       15680000    31360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22572e+04    6.02306e+04    4.10583e+04    3.61596e+03   -9.42605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81381e+04    3.78100e+05    9.49320e+05   -5.81488e+04   -7.30482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12289e+04   -5.85845e+06    1.18353e+06   -4.67492e+06   -4.39317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.11017e+02   -9.03817e+00    4.93243e-06

           Step           Time
       15685000    31370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18125e+04    6.04412e+04    4.09447e+04    3.74720e+03   -9.57515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80960e+04    3.78597e+05    9.40522e+05   -5.81068e+04   -7.29419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10412e+04   -5.85667e+06    1.17919e+06   -4.67749e+06   -4.39313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12027e+02   -2.10713e+02   -8.11572e+01    4.96143e-06

           Step           Time
       15690000    31380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17443e+04    6.10065e+04    4.10739e+04    3.73255e+03   -9.38316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83072e+04    3.78390e+05    9.44748e+05   -5.81833e+04   -7.29888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10611e+04   -5.85638e+06    1.18701e+06   -4.66938e+06   -4.39299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14098e+02   -2.11267e+02    3.61042e+01    5.05032e-06

           Step           Time
       15695000    31390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17461e+04    6.01095e+04    4.11920e+04    3.73213e+03   -9.51185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82272e+04    3.78492e+05    9.46049e+05   -5.81411e+04   -7.30402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12561e+04   -5.86087e+06    1.18251e+06   -4.67836e+06   -4.39296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12907e+02   -2.10961e+02   -4.37505e+01    4.98260e-06

           Step           Time
       15700000    31400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15341e+04    6.01433e+04    4.10438e+04    3.70502e+03   -9.52439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79959e+04    3.78757e+05    9.50797e+05   -5.81148e+04   -7.31022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09668e+04   -5.86292e+06    1.18378e+06   -4.67914e+06   -4.39290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.10771e+02    2.87972e+01    4.91694e-06

Writing checkpoint, step 15704700 at Tue Sep 10 22:20:34 2024


           Step           Time
       15705000    31410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12713e+04    6.02987e+04    4.11104e+04    3.84742e+03   -9.53817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81550e+04    3.78107e+05    9.51327e+05   -5.81255e+04   -7.30671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11159e+04   -5.85914e+06    1.18293e+06   -4.67621e+06   -4.39282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.10848e+02    4.83653e+01    4.95402e-06

           Step           Time
       15710000    31420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18680e+04    6.02653e+04    4.08123e+04    3.87763e+03   -9.51057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83134e+04    3.77808e+05    9.41951e+05   -5.80759e+04   -7.29525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12024e+04   -5.85673e+06    1.18341e+06   -4.67333e+06   -4.39275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13144e+02   -2.10489e+02   -5.93152e+01    4.96860e-06

           Step           Time
       15715000    31430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14950e+04    6.08071e+04    4.08865e+04    3.64688e+03   -9.41319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82044e+04    3.78897e+05    9.48353e+05   -5.81781e+04   -7.30475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07998e+04   -5.85925e+06    1.18406e+06   -4.67519e+06   -4.39268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.11230e+02    1.87077e+01    4.98158e-06

           Step           Time
       15720000    31440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14698e+04    5.98900e+04    4.09068e+04    3.72964e+03   -9.53643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82101e+04    3.78364e+05    9.51417e+05   -5.80824e+04   -7.30958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09942e+04   -5.86221e+06    1.18031e+06   -4.68191e+06   -4.39259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12324e+02   -2.10536e+02    3.24308e+00    4.92573e-06

           Step           Time
       15725000    31450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14041e+04    5.99994e+04    4.13197e+04    3.68981e+03   -9.62575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82833e+04    3.78280e+05    9.52017e+05   -5.81006e+04   -7.30587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13314e+04   -5.85727e+06    1.18088e+06   -4.67639e+06   -4.39247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12476e+02   -2.10668e+02    4.69774e+01    4.91959e-06

           Step           Time
       15730000    31460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17172e+04    6.05102e+04    4.11228e+04    3.63035e+03   -9.40831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81332e+04    3.78404e+05    9.43525e+05   -5.81390e+04   -7.30407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08261e+04   -5.86375e+06    1.18214e+06   -4.68161e+06   -4.39235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.10946e+02   -4.60293e+01    4.96776e-06

           Step           Time
       15735000    31470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18066e+04    5.93697e+04    4.11267e+04    3.89362e+03   -9.52997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81514e+04    3.78228e+05    9.47196e+05   -5.80832e+04   -7.30545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12312e+04   -5.86206e+06    1.18409e+06   -4.67797e+06   -4.39236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13324e+02   -2.10542e+02   -4.34261e+01    4.89224e-06

           Step           Time
       15740000    31480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12874e+04    6.03500e+04    4.11749e+04    3.77069e+03   -9.61835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82322e+04    3.77434e+05    9.47480e+05   -5.82189e+04   -7.30309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12304e+04   -5.85997e+06    1.18157e+06   -4.67840e+06   -4.39220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12658e+02   -2.11525e+02    2.02632e+01    4.99949e-06

           Step           Time
       15745000    31490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19358e+04    6.07847e+04    4.08726e+04    3.63528e+03   -9.52156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82210e+04    3.77614e+05    9.43664e+05   -5.80941e+04   -7.29989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13983e+04   -5.85938e+06    1.18368e+06   -4.67570e+06   -4.39205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13218e+02   -2.10621e+02   -2.27013e+01    4.90908e-06

           Step           Time
       15750000    31500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18504e+04    6.02361e+04    4.13000e+04    3.80106e+03   -9.58832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81948e+04    3.78038e+05    9.44818e+05   -5.81859e+04   -7.29966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09275e+04   -5.85827e+06    1.18069e+06   -4.67758e+06   -4.39202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12425e+02   -2.11286e+02   -4.76325e+01    4.95995e-06

           Step           Time
       15755000    31510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16377e+04    6.03854e+04    4.10477e+04    3.69295e+03   -9.50057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84247e+04    3.78375e+05    9.45606e+05   -5.80986e+04   -7.29998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08678e+04   -5.85754e+06    1.18560e+06   -4.67194e+06   -4.39195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13725e+02   -2.10654e+02   -8.49737e+00    4.93910e-06

           Step           Time
       15760000    31520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14182e+04    5.97609e+04    4.15126e+04    3.64949e+03   -9.51247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82295e+04    3.77695e+05    9.44446e+05   -5.81478e+04   -7.30002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10286e+04   -5.85994e+06    1.18092e+06   -4.67902e+06   -4.39187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12486e+02   -2.11010e+02   -4.49435e+01    4.90547e-06

           Step           Time
       15765000    31530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16265e+04    6.01566e+04    4.12469e+04    3.66263e+03   -9.69727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83164e+04    3.78346e+05    9.49771e+05   -5.82567e+04   -7.30871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10217e+04   -5.86251e+06    1.18022e+06   -4.68229e+06   -4.39172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12302e+02   -2.11800e+02    3.24739e+01    4.87430e-06

           Step           Time
       15770000    31540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18090e+04    5.97239e+04    4.09636e+04    3.71341e+03   -9.50541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82593e+04    3.77670e+05    9.46161e+05   -5.81344e+04   -7.30074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11239e+04   -5.85895e+06    1.18500e+06   -4.67396e+06   -4.39168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13565e+02   -2.10913e+02   -1.21709e+01    5.00909e-06

           Step           Time
       15775000    31550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17727e+04    5.97268e+04    4.08366e+04    3.58110e+03   -9.51490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81069e+04    3.78252e+05    9.48834e+05   -5.81131e+04   -7.30582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09895e+04   -5.86135e+06    1.17800e+06   -4.68335e+06   -4.39155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11714e+02   -2.10759e+02   -3.46394e+00    4.89713e-06

           Step           Time
       15780000    31560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16571e+04    6.01725e+04    4.09275e+04    3.44923e+03   -9.73207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81610e+04    3.79041e+05    9.48996e+05   -5.81246e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11549e+04   -5.86009e+06    1.18054e+06   -4.67955e+06   -4.39150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12386e+02   -2.10841e+02    7.88812e+00    5.01217e-06

           Step           Time
       15785000    31570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20507e+04    5.99093e+04    4.11066e+04    3.81045e+03   -9.63637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82548e+04    3.78049e+05    9.48774e+05   -5.82761e+04   -7.31038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10847e+04   -5.86525e+06    1.18054e+06   -4.68471e+06   -4.39134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12385e+02   -2.11941e+02   -2.61503e+00    4.85143e-06

           Step           Time
       15790000    31580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17598e+04    6.05208e+04    4.12352e+04    3.75597e+03   -9.66618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82885e+04    3.77904e+05    9.46014e+05   -5.82086e+04   -7.29921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13162e+04   -5.85630e+06    1.18413e+06   -4.67217e+06   -4.39128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13335e+02   -2.11451e+02    2.64589e+01    4.92539e-06

           Step           Time
       15795000    31590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17833e+04    5.93532e+04    4.09966e+04    3.58679e+03   -9.37329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83699e+04    3.78074e+05    9.48422e+05   -5.80796e+04   -7.30670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08517e+04   -5.86272e+06    1.18278e+06   -4.67994e+06   -4.39126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.10516e+02   -2.58423e+01    4.94111e-06

           Step           Time
       15800000    31600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17548e+04    5.98452e+04    4.10676e+04    3.65978e+03   -9.54752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83800e+04    3.77722e+05    9.47582e+05   -5.82377e+04   -7.30566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11275e+04   -5.86231e+06    1.17967e+06   -4.68263e+06   -4.39115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12157e+02   -2.11662e+02    5.69829e+00    4.89594e-06

           Step           Time
       15805000    31610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14729e+04    6.00331e+04    4.16028e+04    3.77142e+03   -9.55612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80959e+04    3.77841e+05    9.46883e+05   -5.81713e+04   -7.30921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08773e+04   -5.86636e+06    1.18442e+06   -4.68193e+06   -4.39117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13413e+02   -2.11180e+02   -3.86036e+01    5.01592e-06

           Step           Time
       15810000    31620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18418e+04    5.98316e+04    4.12709e+04    3.70621e+03   -9.76421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83101e+04    3.77852e+05    9.51054e+05   -5.82054e+04   -7.30741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10057e+04   -5.86051e+06    1.18135e+06   -4.67916e+06   -4.39104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.11427e+02    7.16799e+01    4.87299e-06

           Step           Time
       15815000    31630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16154e+04    6.02464e+04    4.10681e+04    3.70696e+03   -9.56847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82242e+04    3.78438e+05    9.49003e+05   -5.81167e+04   -7.30801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12153e+04   -5.86218e+06    1.18647e+06   -4.67571e+06   -4.39094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13955e+02   -2.10785e+02   -2.41272e-01    4.91533e-06

           Step           Time
       15820000    31640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17160e+04    6.03701e+04    4.10809e+04    3.77232e+03   -9.55367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81879e+04    3.78116e+05    9.47901e+05   -5.81345e+04   -7.30209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08668e+04   -5.85777e+06    1.18260e+06   -4.67517e+06   -4.39082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.10914e+02    9.90412e+00    4.95556e-06

           Step           Time
       15825000    31650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14420e+04    5.98494e+04    4.11829e+04    3.69153e+03   -9.64089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82881e+04    3.78513e+05    9.49358e+05   -5.82048e+04   -7.31220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09429e+04   -5.86677e+06    1.18331e+06   -4.68346e+06   -4.39080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.11423e+02    2.39668e+01    5.02501e-06

           Step           Time
       15830000    31660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15228e+04    5.98654e+04    4.12725e+04    3.65086e+03   -9.46242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82651e+04    3.78793e+05    9.52496e+05   -5.81451e+04   -7.30950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13064e+04   -5.85994e+06    1.18150e+06   -4.67844e+06   -4.39069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12639e+02   -2.10991e+02    8.69624e+01    5.01823e-06

           Step           Time
       15835000    31670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16714e+04    6.02165e+04    4.08972e+04    3.79144e+03   -9.38467e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82596e+04    3.78700e+05    9.46146e+05   -5.80907e+04   -7.29843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11006e+04   -5.85513e+06    1.18523e+06   -4.66990e+06   -4.39058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13627e+02   -2.10596e+02    1.88009e+01    4.95450e-06

           Step           Time
       15840000    31680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17984e+04    5.98257e+04    4.12983e+04    3.74009e+03   -9.44079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81046e+04    3.78840e+05    9.47318e+05   -5.81657e+04   -7.30359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08060e+04   -5.85947e+06    1.18414e+06   -4.67533e+06   -4.39056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13338e+02   -2.11140e+02    9.95731e+00    4.96170e-06

           Step           Time
       15845000    31690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20477e+04    5.94980e+04    4.10458e+04    3.74089e+03   -9.58364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82397e+04    3.78888e+05    9.52519e+05   -5.81959e+04   -7.31193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09790e+04   -5.86275e+06    1.17993e+06   -4.68282e+06   -4.39039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12226e+02   -2.11358e+02    2.90823e+01    4.96297e-06

           Step           Time
       15850000    31700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19525e+04    6.07550e+04    4.10737e+04    3.68379e+03   -9.65024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81469e+04    3.79601e+05    9.49242e+05   -5.81944e+04   -7.30808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10184e+04   -5.86045e+06    1.18290e+06   -4.67755e+06   -4.39028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.11347e+02   -4.95968e+00    4.95660e-06

           Step           Time
       15855000    31710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15778e+04    6.04705e+04    4.11038e+04    3.77907e+03   -9.63325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81532e+04    3.78670e+05    9.50959e+05   -5.81482e+04   -7.30764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07646e+04   -5.85994e+06    1.18303e+06   -4.67691e+06   -4.39022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13044e+02   -2.11013e+02    5.34430e+01    4.97537e-06

           Step           Time
       15860000    31720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15486e+04    6.00466e+04    4.09567e+04    3.68316e+03   -9.49669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82978e+04    3.79095e+05    9.46367e+05   -5.82051e+04   -7.30223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12411e+04   -5.85869e+06    1.18544e+06   -4.67325e+06   -4.39019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13683e+02   -2.11425e+02    3.84949e+01    4.99538e-06

           Step           Time
       15865000    31730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15051e+04    6.02736e+04    4.08659e+04    3.52449e+03   -9.52622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82095e+04    3.79130e+05    9.44853e+05   -5.81268e+04   -7.30217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07971e+04   -5.86066e+06    1.18198e+06   -4.67868e+06   -4.39012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.10858e+02   -3.92556e+01    4.89860e-06

           Step           Time
       15870000    31740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14156e+04    5.93932e+04    4.09881e+04    3.72444e+03   -9.34366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81762e+04    3.78599e+05    9.48166e+05   -5.81220e+04   -7.30974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08200e+04   -5.86592e+06    1.18011e+06   -4.68581e+06   -4.38998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12271e+02   -2.10823e+02   -2.82109e+01    4.95939e-06

Writing checkpoint, step 15873200 at Tue Sep 10 22:35:33 2024


           Step           Time
       15875000    31750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16969e+04    6.03000e+04    4.09044e+04    3.60667e+03   -9.74075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79472e+04    3.77846e+05    9.48219e+05   -5.81403e+04   -7.30847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08729e+04   -5.86496e+06    1.18017e+06   -4.68479e+06   -4.38987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12287e+02   -2.10956e+02   -2.26695e+01    4.92358e-06

           Step           Time
       15880000    31760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15120e+04    5.97081e+04    4.10608e+04    3.60516e+03   -9.48799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81364e+04    3.79224e+05    9.47367e+05   -5.81785e+04   -7.30988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08270e+04   -5.86611e+06    1.18401e+06   -4.68210e+06   -4.38984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13303e+02   -2.11233e+02   -3.95225e+00    5.01055e-06

           Step           Time
       15885000    31770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15720e+04    5.99972e+04    4.07518e+04    3.54435e+03   -9.47547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81771e+04    3.78765e+05    9.45659e+05   -5.81201e+04   -7.30172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05685e+04   -5.86028e+06    1.18173e+06   -4.67854e+06   -4.38974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12701e+02   -2.10809e+02   -3.32655e+01    4.94207e-06

           Step           Time
       15890000    31780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16453e+04    5.97903e+04    4.11280e+04    3.63366e+03   -9.48041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81787e+04    3.78529e+05    9.51710e+05   -5.81887e+04   -7.31290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10408e+04   -5.86492e+06    1.17953e+06   -4.68538e+06   -4.38962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12119e+02   -2.11307e+02    5.48384e+01    4.97708e-06

           Step           Time
       15895000    31790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17798e+04    5.92628e+04    4.11288e+04    3.80117e+03   -9.51833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82103e+04    3.78635e+05    9.53731e+05   -5.82337e+04   -7.31868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07616e+04   -5.86912e+06    1.18518e+06   -4.68394e+06   -4.38962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13614e+02   -2.11633e+02    6.96134e+01    5.00401e-06

           Step           Time
       15900000    31800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16885e+04    5.98060e+04    4.05392e+04    3.61140e+03   -9.56070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79845e+04    3.78764e+05    9.51474e+05   -5.81657e+04   -7.31135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08210e+04   -5.86438e+06    1.17852e+06   -4.68586e+06   -4.38951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11852e+02   -2.11139e+02    2.80288e+01    5.01687e-06

           Step           Time
       15905000    31810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13728e+04    5.95447e+04    4.12301e+04    3.68674e+03   -9.72750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81829e+04    3.77922e+05    9.43568e+05   -5.81857e+04   -7.30101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11958e+04   -5.86222e+06    1.18548e+06   -4.67674e+06   -4.38950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13692e+02   -2.11285e+02   -3.44167e-01    5.05872e-06

           Step           Time
       15910000    31820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12795e+04    5.98365e+04    4.08915e+04    3.59563e+03   -9.40610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84206e+04    3.77706e+05    9.50867e+05   -5.82003e+04   -7.31229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09047e+04   -5.86640e+06    1.18371e+06   -4.68269e+06   -4.38935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13225e+02   -2.11391e+02    5.84087e+01    5.00137e-06

           Step           Time
       15915000    31830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18574e+04    6.01239e+04    4.09333e+04    3.77538e+03   -9.66360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80751e+04    3.76777e+05    9.50169e+05   -5.81356e+04   -7.30819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10799e+04   -5.86320e+06    1.18338e+06   -4.67982e+06   -4.38922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.10921e+02   -4.30408e+00    4.85215e-06

           Step           Time
       15920000    31840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15884e+04    6.05422e+04    4.07546e+04    3.72733e+03   -9.50450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81964e+04    3.77513e+05    9.45741e+05   -5.82091e+04   -7.30768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09777e+04   -5.86635e+06    1.18329e+06   -4.68306e+06   -4.38912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13114e+02   -2.11454e+02   -3.34433e+01    4.90335e-06

           Step           Time
       15925000    31850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16270e+04    6.06501e+04    4.07211e+04    3.64881e+03   -9.51501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84401e+04    3.76847e+05    9.49742e+05   -5.81656e+04   -7.30440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10589e+04   -5.85935e+06    1.18533e+06   -4.67401e+06   -4.38904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13654e+02   -2.11139e+02    3.86145e+01    5.01783e-06

           Step           Time
       15930000    31860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19121e+04    6.04405e+04    4.13068e+04    3.86731e+03   -9.34936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79985e+04    3.77513e+05    9.49113e+05   -5.81842e+04   -7.30176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08769e+04   -5.85627e+06    1.18227e+06   -4.67400e+06   -4.38894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12843e+02   -2.11274e+02    4.46020e+01    5.04603e-06

           Step           Time
       15935000    31870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18493e+04    6.00026e+04    4.12506e+04    3.75148e+03   -9.47088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82433e+04    3.77874e+05    9.52635e+05   -5.81271e+04   -7.30821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12308e+04   -5.85897e+06    1.18210e+06   -4.67686e+06   -4.38887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.10860e+02    7.05603e+01    4.99768e-06

           Step           Time
       15940000    31880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16309e+04    6.06507e+04    4.09042e+04    3.83753e+03   -9.50946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83191e+04    3.77572e+05    9.50893e+05   -5.81706e+04   -7.30568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08638e+04   -5.85869e+06    1.18511e+06   -4.67358e+06   -4.38879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13596e+02   -2.11175e+02    1.00155e+02    5.02833e-06

           Step           Time
       15945000    31890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18337e+04    5.98552e+04    4.12706e+04    3.63021e+03   -9.55983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82099e+04    3.77627e+05    9.48982e+05   -5.81066e+04   -7.30593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12915e+04   -5.86089e+06    1.18387e+06   -4.67702e+06   -4.38873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.10712e+02    8.45221e+00    4.94490e-06

           Step           Time
       15950000    31900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21067e+04    5.99446e+04    4.11870e+04    3.71111e+03   -9.59538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80956e+04    3.77001e+05    9.45892e+05   -5.81668e+04   -7.30125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12404e+04   -5.85983e+06    1.18168e+06   -4.67815e+06   -4.38861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12689e+02   -2.11148e+02   -5.39725e+01    4.91553e-06

           Step           Time
       15955000    31910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13233e+04    5.96539e+04    4.08576e+04    3.51633e+03   -9.41490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80286e+04    3.77490e+05    9.49275e+05   -5.81352e+04   -7.30845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07649e+04   -5.86509e+06    1.18158e+06   -4.68351e+06   -4.38868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.10919e+02   -3.93988e+00    4.93599e-06

           Step           Time
       15960000    31920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16219e+04    6.00594e+04    4.13875e+04    3.76546e+03   -9.58608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84079e+04    3.77228e+05    9.46245e+05   -5.80757e+04   -7.30055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13003e+04   -5.85820e+06    1.18138e+06   -4.67682e+06   -4.38848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.10488e+02   -6.52169e+00    4.94385e-06

           Step           Time
       15965000    31930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18413e+04    6.02952e+04    4.09387e+04    3.69535e+03   -9.43544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83654e+04    3.77179e+05    9.49298e+05   -5.82515e+04   -7.30623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07886e+04   -5.86151e+06    1.18597e+06   -4.67554e+06   -4.38842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13823e+02   -2.11762e+02    5.91777e+01    4.96051e-06

           Step           Time
       15970000    31940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22119e+04    6.01056e+04    4.09915e+04    3.77307e+03   -9.55446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82424e+04    3.77178e+05    9.44708e+05   -5.81171e+04   -7.29757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13338e+04   -5.85670e+06    1.18179e+06   -4.67491e+06   -4.38828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.10787e+02   -1.61103e+01    4.84752e-06

           Step           Time
       15975000    31950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16029e+04    6.03652e+04    4.11242e+04    3.61953e+03   -9.39091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81256e+04    3.78300e+05    9.46974e+05   -5.81399e+04   -7.30520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11066e+04   -5.86151e+06    1.18453e+06   -4.67698e+06   -4.38830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13441e+02   -2.10953e+02   -4.76514e+01    4.91231e-06

           Step           Time
       15980000    31960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19837e+04    5.94403e+04    4.14530e+04    3.78722e+03   -9.47731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81919e+04    3.77572e+05    9.48567e+05   -5.81743e+04   -7.30595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10144e+04   -5.86159e+06    1.18174e+06   -4.67985e+06   -4.38817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.11202e+02   -1.31710e+01    4.94399e-06

           Step           Time
       15985000    31970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17299e+04    6.04723e+04    4.09755e+04    3.74689e+03   -9.47803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80923e+04    3.76711e+05    9.48052e+05   -5.82028e+04   -7.30674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11790e+04   -5.86347e+06    1.18228e+06   -4.68118e+06   -4.38808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.11409e+02   -3.68162e+01    4.96952e-06

           Step           Time
       15990000    31980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16285e+04    6.03308e+04    4.07222e+04    3.71713e+03   -9.51135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79994e+04    3.77448e+05    9.48010e+05   -5.80644e+04   -7.30462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12262e+04   -5.86111e+06    1.18487e+06   -4.67625e+06   -4.38803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13530e+02   -2.10406e+02   -4.97234e+01    4.95268e-06

           Step           Time
       15995000    31990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18304e+04    5.99746e+04    4.09731e+04    3.63591e+03   -9.51139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82735e+04    3.77892e+05    9.47952e+05   -5.81302e+04   -7.30045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11920e+04   -5.85637e+06    1.18236e+06   -4.67401e+06   -4.38791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.10882e+02    1.61655e+01    5.00586e-06

           Step           Time
       16000000    32000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13943e+04    6.04582e+04    4.10299e+04    3.85640e+03   -9.62462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84060e+04    3.77311e+05    9.46604e+05   -5.81915e+04   -7.30606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10305e+04   -5.86379e+06    1.18161e+06   -4.68218e+06   -4.38779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12669e+02   -2.11327e+02   -1.40148e+01    4.91529e-06

           Step           Time
       16005000    32010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16176e+04    6.04987e+04    4.08736e+04    3.62581e+03   -9.49977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81699e+04    3.76825e+05    9.48305e+05   -5.80623e+04   -7.30181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11536e+04   -5.85830e+06    1.18270e+06   -4.67561e+06   -4.38770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.10390e+02   -3.06074e+01    4.94273e-06

           Step           Time
       16010000    32020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19117e+04    5.98310e+04    4.09613e+04    3.69134e+03   -9.51360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82593e+04    3.77162e+05    9.49108e+05   -5.82056e+04   -7.31001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07536e+04   -5.86605e+06    1.18507e+06   -4.68099e+06   -4.38759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13584e+02   -2.11429e+02   -3.10883e+00    4.96746e-06

           Step           Time
       16015000    32030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15654e+04    6.02677e+04    4.09746e+04    3.73940e+03   -9.41907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83209e+04    3.77665e+05    9.46096e+05   -5.81546e+04   -7.30242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14747e+04   -5.85989e+06    1.18385e+06   -4.67604e+06   -4.38756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.11059e+02   -7.92112e+00    4.93102e-06

           Step           Time
       16020000    32040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16817e+04    6.02105e+04    4.10470e+04    3.65979e+03   -9.45707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83558e+04    3.77756e+05    9.45387e+05   -5.81638e+04   -7.30216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07975e+04   -5.86089e+06    1.18295e+06   -4.67794e+06   -4.38748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.11126e+02   -2.18709e+01    4.94103e-06

           Step           Time
       16025000    32050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11034e+04    6.03015e+04    4.10762e+04    3.78373e+03   -9.56243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81728e+04    3.78216e+05    9.52803e+05   -5.81224e+04   -7.31156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10524e+04   -5.86274e+06    1.18439e+06   -4.67835e+06   -4.38742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.10826e+02    4.81039e+01    4.94293e-06

           Step           Time
       16030000    32060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18108e+04    6.00894e+04    4.13365e+04    3.58552e+03   -9.41884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81415e+04    3.77867e+05    9.42320e+05   -5.80397e+04   -7.29385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10577e+04   -5.85510e+06    1.18476e+06   -4.67034e+06   -4.38738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13503e+02   -2.10227e+02   -8.42152e+01    4.90454e-06

           Step           Time
       16035000    32070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18028e+04    6.01007e+04    4.09181e+04    3.61993e+03   -9.60552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84726e+04    3.78337e+05    9.45709e+05   -5.81112e+04   -7.29987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13513e+04   -5.85727e+06    1.18048e+06   -4.67679e+06   -4.38723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12371e+02   -2.10745e+02   -1.45241e+01    4.97567e-06

           Step           Time
       16040000    32080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11606e+04    6.05738e+04    4.09094e+04    3.65085e+03   -9.45832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82276e+04    3.78506e+05    9.45388e+05   -5.81385e+04   -7.30428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11221e+04   -5.86234e+06    1.18437e+06   -4.67797e+06   -4.38717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13399e+02   -2.10942e+02   -1.40015e+01    5.01282e-06

Writing checkpoint, step 16041900 at Tue Sep 10 22:50:34 2024


           Step           Time
       16045000    32090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16478e+04    6.00327e+04    4.13286e+04    3.62642e+03   -9.51139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82388e+04    3.78169e+05    9.46238e+05   -5.80721e+04   -7.30440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12588e+04   -5.86144e+06    1.18530e+06   -4.67613e+06   -4.38700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13646e+02   -2.10462e+02   -6.08927e+01    4.99152e-06

           Step           Time
       16050000    32100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16368e+04    5.96006e+04    4.08991e+04    3.60405e+03   -9.47907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80590e+04    3.78425e+05    9.50871e+05   -5.81128e+04   -7.30907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10424e+04   -5.86252e+06    1.18188e+06   -4.68064e+06   -4.38697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12741e+02   -2.10756e+02   -1.71491e+00    5.00418e-06

           Step           Time
       16055000    32110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16840e+04    6.00271e+04    4.07153e+04    3.86128e+03   -9.47823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81446e+04    3.79051e+05    9.51371e+05   -5.81558e+04   -7.30815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14555e+04   -5.85947e+06    1.18759e+06   -4.67188e+06   -4.38688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14251e+02   -2.11068e+02    5.83574e+01    5.02537e-06

           Step           Time
       16060000    32120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17203e+04    6.01084e+04    4.10703e+04    3.82887e+03   -9.59818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81709e+04    3.77620e+05    9.47369e+05   -5.80986e+04   -7.30636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13350e+04   -5.86283e+06    1.18224e+06   -4.68060e+06   -4.38673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12834e+02   -2.10653e+02   -3.69654e+01    4.89892e-06

           Step           Time
       16065000    32130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19392e+04    6.03397e+04    4.11131e+04    3.66735e+03   -9.50908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84736e+04    3.77575e+05    9.47544e+05   -5.81079e+04   -7.30270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12960e+04   -5.85837e+06    1.18089e+06   -4.67748e+06   -4.38660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12479e+02   -2.10721e+02    2.22309e+01    4.89773e-06

           Step           Time
       16070000    32140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17193e+04    6.07472e+04    4.13581e+04    3.58690e+03   -9.54927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81850e+04    3.78523e+05    9.43607e+05   -5.81699e+04   -7.29918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10581e+04   -5.85812e+06    1.18357e+06   -4.67455e+06   -4.38654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.11170e+02   -2.27362e+01    4.99876e-06

           Step           Time
       16075000    32150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18692e+04    6.03196e+04    4.11004e+04    3.52546e+03   -9.59469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80497e+04    3.78490e+05    9.47282e+05   -5.81096e+04   -7.30002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12837e+04   -5.85580e+06    1.18071e+06   -4.67509e+06   -4.38654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12431e+02   -2.10733e+02   -3.95399e+00    4.97395e-06

           Step           Time
       16080000    32160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19103e+04    6.04443e+04    4.11210e+04    3.80834e+03   -9.59123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84773e+04    3.77977e+05    9.46216e+05   -5.81673e+04   -7.30314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09502e+04   -5.86000e+06    1.17986e+06   -4.68014e+06   -4.38637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12206e+02   -2.11151e+02    5.52071e+00    4.88940e-06

           Step           Time
       16085000    32170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16558e+04    6.11653e+04    4.10786e+04    3.61787e+03   -9.36287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81603e+04    3.77839e+05    9.51930e+05   -5.81194e+04   -7.30827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14118e+04   -5.85889e+06    1.18528e+06   -4.67361e+06   -4.38624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13641e+02   -2.10804e+02    5.34193e+01    4.97181e-06

           Step           Time
       16090000    32180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13642e+04    6.05845e+04    4.13528e+04    3.74459e+03   -9.53417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83002e+04    3.78269e+05    9.47597e+05   -5.81197e+04   -7.30641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09073e+04   -5.86195e+06    1.18491e+06   -4.67704e+06   -4.38619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13542e+02   -2.10806e+02    7.87237e+00    4.97499e-06

           Step           Time
       16095000    32190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15604e+04    5.99881e+04    4.11785e+04    3.65066e+03   -9.69358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82837e+04    3.78061e+05    9.46921e+05   -5.81871e+04   -7.30495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09460e+04   -5.86224e+06    1.18401e+06   -4.67824e+06   -4.38613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13303e+02   -2.11295e+02    1.53996e+01    4.97864e-06

           Step           Time
       16100000    32200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17297e+04    6.00366e+04    4.13638e+04    3.69590e+03   -9.44918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80673e+04    3.77960e+05    9.49059e+05   -5.80575e+04   -7.30608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12874e+04   -5.86038e+06    1.18342e+06   -4.67696e+06   -4.38601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13149e+02   -2.10356e+02   -4.99287e+01    4.97925e-06

           Step           Time
       16105000    32210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18179e+04    5.97718e+04    4.10954e+04    3.77770e+03   -9.54946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82976e+04    3.77948e+05    9.49515e+05   -5.81897e+04   -7.31123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07727e+04   -5.86598e+06    1.17932e+06   -4.68665e+06   -4.38591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12064e+02   -2.11313e+02    2.75201e-01    4.87345e-06

           Step           Time
       16110000    32220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18384e+04    5.96403e+04    4.10788e+04    3.74773e+03   -9.45266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80853e+04    3.78851e+05    9.48091e+05   -5.81168e+04   -7.30155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11417e+04   -5.85664e+06    1.18035e+06   -4.67630e+06   -4.38582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12334e+02   -2.10785e+02   -1.66950e+01    4.95083e-06

           Step           Time
       16115000    32230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14538e+04    6.02194e+04    4.12681e+04    3.68710e+03   -9.56796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84498e+04    3.78528e+05    9.48275e+05   -5.81391e+04   -7.30572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12262e+04   -5.86032e+06    1.18230e+06   -4.67803e+06   -4.38578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12850e+02   -2.10947e+02    5.34933e+01    5.00526e-06

           Step           Time
       16120000    32240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17865e+04    5.99948e+04    4.13102e+04    3.67493e+03   -9.56598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82209e+04    3.77593e+05    9.45174e+05   -5.80710e+04   -7.29543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07819e+04   -5.85453e+06    1.18395e+06   -4.67058e+06   -4.38574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.10454e+02   -1.13382e+01    4.96747e-06

           Step           Time
       16125000    32250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16256e+04    5.99235e+04    4.08298e+04    3.67795e+03   -9.59046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82404e+04    3.78373e+05    9.45104e+05   -5.82108e+04   -7.30255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09173e+04   -5.86166e+06    1.17981e+06   -4.68185e+06   -4.38553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12192e+02   -2.11466e+02   -8.63900e+00    4.97073e-06

           Step           Time
       16130000    32260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18741e+04    6.07057e+04    4.12194e+04    3.65462e+03   -9.56279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83684e+04    3.78154e+05    9.45284e+05   -5.81410e+04   -7.30351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10975e+04   -5.86085e+06    1.18454e+06   -4.67631e+06   -4.38550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.10960e+02   -2.70753e+01    4.88317e-06

           Step           Time
       16135000    32270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17693e+04    6.01167e+04    4.11600e+04    3.69703e+03   -9.50337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82561e+04    3.77649e+05    9.46196e+05   -5.81426e+04   -7.30306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12131e+04   -5.86064e+06    1.18601e+06   -4.67463e+06   -4.38542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13833e+02   -2.10972e+02   -1.02631e+01    5.03058e-06

           Step           Time
       16140000    32280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17355e+04    6.02970e+04    4.10850e+04    3.65538e+03   -9.54981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83474e+04    3.78017e+05    9.51249e+05   -5.81438e+04   -7.30754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11245e+04   -5.85972e+06    1.18186e+06   -4.67786e+06   -4.38531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12736e+02   -2.10981e+02    4.60823e+01    4.94726e-06

           Step           Time
       16145000    32290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18032e+04    6.01854e+04    4.11043e+04    3.67998e+03   -9.52517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84007e+04    3.77833e+05    9.48145e+05   -5.81645e+04   -7.30126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09273e+04   -5.85687e+06    1.18622e+06   -4.67065e+06   -4.38530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13888e+02   -2.11131e+02    4.14411e+01    4.91710e-06

           Step           Time
       16150000    32300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14514e+04    6.07073e+04    4.11298e+04    3.61950e+03   -9.50818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83390e+04    3.77562e+05    9.47818e+05   -5.81417e+04   -7.30581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08345e+04   -5.86200e+06    1.18388e+06   -4.67812e+06   -4.38516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13269e+02   -2.10966e+02    2.24230e+01    4.95819e-06

           Step           Time
       16155000    32310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18722e+04    5.95962e+04    4.16233e+04    3.77985e+03   -9.47216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82835e+04    3.77348e+05    9.44637e+05   -5.80506e+04   -7.29985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08225e+04   -5.85941e+06    1.18472e+06   -4.67469e+06   -4.38516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13493e+02   -2.10306e+02   -3.89439e+01    5.03592e-06

           Step           Time
       16160000    32320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17655e+04    6.05206e+04    4.14480e+04    3.60230e+03   -9.53545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82452e+04    3.77736e+05    9.50463e+05   -5.81408e+04   -7.31171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08490e+04   -5.86476e+06    1.18300e+06   -4.68176e+06   -4.38500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.10959e+02   -9.10541e+00    5.02367e-06

           Step           Time
       16165000    32330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14168e+04    6.02564e+04    4.13564e+04    3.73483e+03   -9.57415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83123e+04    3.77131e+05    9.46279e+05   -5.81705e+04   -7.30273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11149e+04   -5.86088e+06    1.18116e+06   -4.67972e+06   -4.38500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12549e+02   -2.11174e+02    1.49229e+01    4.92823e-06

           Step           Time
       16170000    32340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17872e+04    6.07015e+04    4.13044e+04    3.67614e+03   -9.41935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80685e+04    3.76897e+05    9.44474e+05   -5.80896e+04   -7.29612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10607e+04   -5.85566e+06    1.18434e+06   -4.67132e+06   -4.38490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13391e+02   -2.10588e+02   -3.40040e+01    4.94393e-06

           Step           Time
       16175000    32350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17609e+04    5.98541e+04    4.10887e+04    3.56308e+03   -9.69851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83528e+04    3.77415e+05    9.50906e+05   -5.82535e+04   -7.31007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12006e+04   -5.86388e+06    1.18087e+06   -4.68301e+06   -4.38474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12473e+02   -2.11776e+02    6.38204e+01    4.94623e-06

           Step           Time
       16180000    32360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13922e+04    6.01837e+04    4.11110e+04    3.70883e+03   -9.55583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83883e+04    3.77489e+05    9.49996e+05   -5.81551e+04   -7.30805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07305e+04   -5.86276e+06    1.18237e+06   -4.68038e+06   -4.38463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12871e+02   -2.11063e+02    4.60779e+01    5.07080e-06

           Step           Time
       16185000    32370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17707e+04    6.00737e+04    4.15080e+04    3.72077e+03   -9.63064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84510e+04    3.77745e+05    9.47175e+05   -5.81035e+04   -7.30178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10508e+04   -5.85802e+06    1.18329e+06   -4.67472e+06   -4.38463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13115e+02   -2.10689e+02   -1.09272e+01    4.93117e-06

           Step           Time
       16190000    32380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17990e+04    6.04190e+04    4.13052e+04    3.74917e+03   -9.51203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80808e+04    3.76870e+05    9.48874e+05   -5.81509e+04   -7.30801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08491e+04   -5.86373e+06    1.18309e+06   -4.68064e+06   -4.38459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.11032e+02   -3.10930e+01    4.93110e-06

           Step           Time
       16195000    32390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16767e+04    6.02900e+04    4.08006e+04    3.65280e+03   -9.44682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82877e+04    3.77519e+05    9.45367e+05   -5.81164e+04   -7.30297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11127e+04   -5.86183e+06    1.18151e+06   -4.68032e+06   -4.38442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12642e+02   -2.10782e+02   -2.19367e+01    4.95677e-06

           Step           Time
       16200000    32400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15830e+04    5.98887e+04    4.13757e+04    3.81449e+03   -9.62671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81851e+04    3.77684e+05    9.48834e+05   -5.81359e+04   -7.30364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08503e+04   -5.85918e+06    1.18170e+06   -4.67749e+06   -4.38440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12691e+02   -2.10924e+02   -8.65011e+00    4.94419e-06

           Step           Time
       16205000    32410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18398e+04    6.00302e+04    4.10971e+04    3.61248e+03   -9.38214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83577e+04    3.77116e+05    9.42660e+05   -5.80846e+04   -7.29500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12373e+04   -5.85652e+06    1.18568e+06   -4.67084e+06   -4.38441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13745e+02   -2.10552e+02   -5.47816e+01    4.98447e-06

           Step           Time
       16210000    32420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18317e+04    5.99415e+04    4.09187e+04    3.85266e+03   -9.48909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83400e+04    3.77382e+05    9.44641e+05   -5.81327e+04   -7.29865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10038e+04   -5.85836e+06    1.18299e+06   -4.67537e+06   -4.38427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.10900e+02   -5.04179e+01    4.90914e-06

Writing checkpoint, step 16210600 at Tue Sep 10 23:05:33 2024


           Step           Time
       16215000    32430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17270e+04    5.95168e+04    4.10988e+04    3.65105e+03   -9.61996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84108e+04    3.77351e+05    9.48500e+05   -5.81827e+04   -7.30994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10043e+04   -5.86648e+06    1.18309e+06   -4.68339e+06   -4.38418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.11263e+02    1.70284e+00    4.91825e-06

           Step           Time
       16220000    32440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14420e+04    6.01894e+04    4.09489e+04    3.57025e+03   -9.50832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85487e+04    3.77855e+05    9.43331e+05   -5.81067e+04   -7.29657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09188e+04   -5.85738e+06    1.18399e+06   -4.67339e+06   -4.38409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.10712e+02   -1.64489e+01    4.99531e-06

           Step           Time
       16225000    32450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15341e+04    6.05366e+04    4.08515e+04    3.79015e+03   -9.60032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81955e+04    3.77503e+05    9.50258e+05   -5.81919e+04   -7.30821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09837e+04   -5.86235e+06    1.18408e+06   -4.67827e+06   -4.38405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.11329e+02    4.29292e+01    4.92273e-06

           Step           Time
       16230000    32460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18506e+04    5.99127e+04    4.15273e+04    3.70626e+03   -9.76714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84592e+04    3.78078e+05    9.50812e+05   -5.80836e+04   -7.30793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12780e+04   -5.86015e+06    1.18436e+06   -4.67579e+06   -4.38389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13397e+02   -2.10545e+02    6.84496e+01    4.97169e-06

           Step           Time
       16235000    32470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14851e+04    6.02243e+04    4.11189e+04    3.68477e+03   -9.60720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82693e+04    3.78494e+05    9.48650e+05   -5.81848e+04   -7.30991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.04849e+04   -5.86529e+06    1.18296e+06   -4.68232e+06   -4.38376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13027e+02   -2.11278e+02   -3.35283e+00    5.02334e-06

           Step           Time
       16240000    32480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19286e+04    5.97967e+04    4.13504e+04    3.62035e+03   -9.54688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83980e+04    3.78020e+05    9.42269e+05   -5.81421e+04   -7.29614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05942e+04   -5.85785e+06    1.18218e+06   -4.67567e+06   -4.38374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.10969e+02   -6.35435e+01    4.92189e-06

           Step           Time
       16245000    32490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19025e+04    6.06194e+04    4.13022e+04    3.65272e+03   -9.48863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82041e+04    3.77735e+05    9.44116e+05   -5.81735e+04   -7.30067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09531e+04   -5.85984e+06    1.18428e+06   -4.67557e+06   -4.38363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13374e+02   -2.11196e+02   -2.77295e+01    4.94489e-06

           Step           Time
       16250000    32500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18780e+04    5.95565e+04    4.11659e+04    3.71635e+03   -9.56749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83203e+04    3.78269e+05    9.46745e+05   -5.81130e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11962e+04   -5.86226e+06    1.18514e+06   -4.67712e+06   -4.38362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13603e+02   -2.10757e+02   -3.17035e+01    4.98313e-06

           Step           Time
       16255000    32510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14462e+04    5.95877e+04    4.09382e+04    3.65073e+03   -9.59391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81838e+04    3.77842e+05    9.47735e+05   -5.81477e+04   -7.30854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10031e+04   -5.86589e+06    1.17600e+06   -4.68989e+06   -4.38348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11184e+02   -2.11009e+02   -4.10244e+01    4.96948e-06

           Step           Time
       16260000    32520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19049e+04    6.02459e+04    4.10386e+04    3.78406e+03   -9.57073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82357e+04    3.77406e+05    9.50252e+05   -5.81421e+04   -7.30710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11969e+04   -5.86075e+06    1.18463e+06   -4.67612e+06   -4.38339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13468e+02   -2.10968e+02    6.69515e+01    4.93211e-06

           Step           Time
       16265000    32530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14665e+04    6.04597e+04    4.13112e+04    3.76623e+03   -9.64851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83107e+04    3.78024e+05    9.46227e+05   -5.80996e+04   -7.30172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10632e+04   -5.85884e+06    1.18278e+06   -4.67606e+06   -4.38323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.10660e+02    3.01498e+00    4.88583e-06

           Step           Time
       16270000    32540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18932e+04    6.02657e+04    4.10473e+04    3.62770e+03   -9.52131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83253e+04    3.77964e+05    9.45367e+05   -5.81347e+04   -7.30286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10426e+04   -5.86098e+06    1.18374e+06   -4.67725e+06   -4.38317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13232e+02   -2.10915e+02   -4.62149e+01    5.02783e-06

           Step           Time
       16275000    32550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11131e+04    5.96742e+04    4.08729e+04    3.79282e+03   -9.55279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83885e+04    3.78538e+05    9.49923e+05   -5.81457e+04   -7.30975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11293e+04   -5.86402e+06    1.18141e+06   -4.68261e+06   -4.38313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12616e+02   -2.10995e+02    5.41582e+01    5.00055e-06

           Step           Time
       16280000    32560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15820e+04    6.07609e+04    4.14403e+04    3.62334e+03   -9.47781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82411e+04    3.78422e+05    9.46899e+05   -5.81408e+04   -7.30420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11804e+04   -5.85967e+06    1.18352e+06   -4.67615e+06   -4.38293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13175e+02   -2.10959e+02    3.20629e+01    5.00256e-06

           Step           Time
       16285000    32570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18471e+04    6.05724e+04    4.10812e+04    3.67414e+03   -9.67832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81154e+04    3.77328e+05    9.49401e+05   -5.81085e+04   -7.30184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10412e+04   -5.85657e+06    1.18457e+06   -4.67200e+06   -4.38289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.10725e+02    1.79556e+01    4.96505e-06

           Step           Time
       16290000    32580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16000e+04    6.00835e+04    4.13763e+04    3.72884e+03   -9.61446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82959e+04    3.78945e+05    9.45824e+05   -5.81167e+04   -7.29866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09435e+04   -5.85559e+06    1.18304e+06   -4.67255e+06   -4.38286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.10784e+02    1.10850e+01    4.92422e-06

           Step           Time
       16295000    32590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18492e+04    5.94601e+04    4.08377e+04    3.69511e+03   -9.62294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82569e+04    3.78276e+05    9.48539e+05   -5.81022e+04   -7.30248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13057e+04   -5.85799e+06    1.18476e+06   -4.67323e+06   -4.38286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13502e+02   -2.10679e+02    1.46583e+00    4.98671e-06

           Step           Time
       16300000    32600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15309e+04    6.01496e+04    4.11943e+04    3.63880e+03   -9.72527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80167e+04    3.78300e+05    9.49471e+05   -5.81772e+04   -7.31235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12705e+04   -5.86668e+06    1.18702e+06   -4.67966e+06   -4.38279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14102e+02   -2.11223e+02    7.31030e+00    4.96231e-06

           Step           Time
       16305000    32610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19094e+04    5.96763e+04    4.12182e+04    3.58424e+03   -9.68058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82039e+04    3.77643e+05    9.49238e+05   -5.81216e+04   -7.30747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10686e+04   -5.86273e+06    1.18361e+06   -4.67912e+06   -4.38256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13198e+02   -2.10820e+02    1.11621e+01    4.90870e-06

           Step           Time
       16310000    32620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17345e+04    6.08128e+04    4.09884e+04    3.72876e+03   -9.59838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83398e+04    3.77273e+05    9.42971e+05   -5.81488e+04   -7.29978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09581e+04   -5.86072e+06    1.18288e+06   -4.67784e+06   -4.38249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13004e+02   -2.11017e+02   -4.75205e+01    4.95588e-06

           Step           Time
       16315000    32630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17957e+04    6.01597e+04    4.10889e+04    3.63589e+03   -9.40106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82637e+04    3.78184e+05    9.43415e+05   -5.81256e+04   -7.30134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11944e+04   -5.86113e+06    1.18351e+06   -4.67762e+06   -4.38244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13172e+02   -2.10849e+02   -6.81314e+01    5.00442e-06

           Step           Time
       16320000    32640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15236e+04    6.08559e+04    4.09613e+04    3.68282e+03   -9.41836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81447e+04    3.77739e+05    9.48656e+05   -5.81319e+04   -7.30765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12875e+04   -5.86235e+06    1.18331e+06   -4.67904e+06   -4.38228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.10895e+02   -1.29999e+01    4.93637e-06

           Step           Time
       16325000    32650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12483e+04    5.99489e+04    4.14785e+04    3.79624e+03   -9.54616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85176e+04    3.78473e+05    9.49404e+05   -5.81087e+04   -7.30726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11943e+04   -5.86085e+06    1.18532e+06   -4.67553e+06   -4.38218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13650e+02   -2.10727e+02    4.96324e+01    5.02463e-06

           Step           Time
       16330000    32660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15226e+04    5.96958e+04    4.11743e+04    3.80558e+03   -9.46739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83264e+04    3.78786e+05    9.50458e+05   -5.81707e+04   -7.30462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11293e+04   -5.85736e+06    1.18440e+06   -4.67296e+06   -4.38218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13407e+02   -2.11176e+02    6.42001e+01    4.93756e-06

           Step           Time
       16335000    32670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11233e+04    6.03858e+04    4.12142e+04    3.65501e+03   -9.73828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84967e+04    3.77673e+05    9.50052e+05   -5.81371e+04   -7.31148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13012e+04   -5.86546e+06    1.18317e+06   -4.68229e+06   -4.38202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13082e+02   -2.10932e+02    4.09194e+01    4.91484e-06

           Step           Time
       16340000    32680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17680e+04    6.03911e+04    4.10019e+04    3.55740e+03   -9.54077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81299e+04    3.77890e+05    9.49559e+05   -5.81583e+04   -7.30826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09491e+04   -5.86272e+06    1.18388e+06   -4.67884e+06   -4.38186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13269e+02   -2.11086e+02    1.87569e+01    4.96570e-06

           Step           Time
       16345000    32690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15430e+04    5.98425e+04    4.10977e+04    3.63427e+03   -9.45036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82887e+04    3.77292e+05    9.42289e+05   -5.80443e+04   -7.29520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13552e+04   -5.85735e+06    1.18326e+06   -4.67409e+06   -4.38190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.10260e+02   -4.46865e+01    4.94307e-06

           Step           Time
       16350000    32700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19814e+04    6.08438e+04    4.09128e+04    3.60907e+03   -9.65120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81987e+04    3.78093e+05    9.48527e+05   -5.81086e+04   -7.30601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11999e+04   -5.86041e+06    1.17958e+06   -4.68083e+06   -4.38167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12132e+02   -2.10726e+02    4.59011e-01    4.99346e-06

           Step           Time
       16355000    32710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10810e+04    6.00760e+04    4.13359e+04    3.64419e+03   -9.58603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83498e+04    3.77505e+05    9.47669e+05   -5.81819e+04   -7.30686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07843e+04   -5.86419e+06    1.17969e+06   -4.68450e+06   -4.38165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12160e+02   -2.11257e+02   -1.99384e+00    4.90285e-06

           Step           Time
       16360000    32720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15942e+04    6.01254e+04    4.10734e+04    3.68827e+03   -9.72711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82035e+04    3.77297e+05    9.44947e+05   -5.81435e+04   -7.29998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09070e+04   -5.86001e+06    1.18470e+06   -4.67532e+06   -4.38163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13485e+02   -2.10979e+02    6.35134e-01    5.00623e-06

           Step           Time
       16365000    32730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14312e+04    5.98086e+04    4.13938e+04    3.68922e+03   -9.71102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84733e+04    3.77799e+05    9.44475e+05   -5.81794e+04   -7.30080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10754e+04   -5.86054e+06    1.18227e+06   -4.67828e+06   -4.38157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12842e+02   -2.11239e+02   -2.06041e+01    4.90353e-06

           Step           Time
       16370000    32740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15043e+04    6.02014e+04    4.12988e+04    3.74080e+03   -9.59931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82267e+04    3.77594e+05    9.46229e+05   -5.81553e+04   -7.30506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13252e+04   -5.86270e+06    1.18654e+06   -4.67615e+06   -4.38148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13974e+02   -2.11064e+02   -9.66003e+00    4.95419e-06

           Step           Time
       16375000    32750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18441e+04    5.99084e+04    4.14011e+04    3.57542e+03   -9.70617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83642e+04    3.77567e+05    9.46663e+05   -5.82418e+04   -7.30456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14688e+04   -5.86171e+06    1.18398e+06   -4.67774e+06   -4.38135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13296e+02   -2.11692e+02    8.40522e+00    4.94908e-06

Writing checkpoint, step 16379500 at Tue Sep 10 23:20:34 2024


           Step           Time
       16380000    32760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18841e+04    6.10263e+04    4.08638e+04    3.66516e+03   -9.67187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80373e+04    3.77234e+05    9.47818e+05   -5.81463e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11353e+04   -5.86015e+06    1.18404e+06   -4.67611e+06   -4.38122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.10999e+02    1.69890e-01    4.99816e-06

           Step           Time
       16385000    32770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14697e+04    6.02141e+04    4.10769e+04    3.74758e+03   -9.49697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80336e+04    3.77610e+05    9.48654e+05   -5.81305e+04   -7.30704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09718e+04   -5.86289e+06    1.18287e+06   -4.68002e+06   -4.38124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13003e+02   -2.10885e+02   -3.15914e+01    4.97629e-06

           Step           Time
       16390000    32780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17906e+04    5.98229e+04    4.12628e+04    3.54895e+03   -9.51379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80282e+04    3.78113e+05    9.48345e+05   -5.81127e+04   -7.30424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08841e+04   -5.86007e+06    1.18199e+06   -4.67808e+06   -4.38120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12770e+02   -2.10756e+02   -2.71286e+01    4.96125e-06

           Step           Time
       16395000    32790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18272e+04    6.04369e+04    4.07844e+04    3.59794e+03   -9.59378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84013e+04    3.78276e+05    9.46172e+05   -5.81573e+04   -7.29885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12851e+04   -5.85582e+06    1.18610e+06   -4.66972e+06   -4.38095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13858e+02   -2.11079e+02    3.10160e+01    5.00356e-06

           Step           Time
       16400000    32800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18278e+04    5.97020e+04    4.11234e+04    3.75510e+03   -9.58178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81485e+04    3.77763e+05    9.45677e+05   -5.80911e+04   -7.29709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09529e+04   -5.85581e+06    1.18354e+06   -4.67228e+06   -4.38104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.10599e+02   -2.62244e+01    4.96969e-06

           Step           Time
       16405000    32810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16813e+04    5.91365e+04    4.12480e+04    3.88998e+03   -9.34404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82731e+04    3.78895e+05    9.44834e+05   -5.81599e+04   -7.29979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08409e+04   -5.85849e+06    1.18165e+06   -4.67685e+06   -4.38097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.11097e+02   -2.29836e+01    4.97755e-06

           Step           Time
       16410000    32820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16801e+04    6.00343e+04    4.10782e+04    3.71792e+03   -9.50621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84790e+04    3.78200e+05    9.48152e+05   -5.81654e+04   -7.30847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09856e+04   -5.86382e+06    1.18390e+06   -4.67992e+06   -4.38084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13276e+02   -2.11138e+02    1.47039e+01    4.97579e-06

           Step           Time
       16415000    32830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12721e+04    6.04744e+04    4.14414e+04    3.66731e+03   -9.67313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82400e+04    3.76976e+05    9.45854e+05   -5.82045e+04   -7.30262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11579e+04   -5.86142e+06    1.18130e+06   -4.68012e+06   -4.38073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12587e+02   -2.11421e+02   -1.01603e+01    4.99967e-06

           Step           Time
       16420000    32840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13590e+04    6.09034e+04    4.10324e+04    3.73088e+03   -9.52971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83719e+04    3.77721e+05    9.46623e+05   -5.81146e+04   -7.30216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11101e+04   -5.85896e+06    1.18352e+06   -4.67543e+06   -4.38066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13175e+02   -2.10769e+02    1.89313e+01    4.95278e-06

           Step           Time
       16425000    32850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20070e+04    6.00553e+04    4.08711e+04    3.64357e+03   -9.62951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80714e+04    3.77208e+05    9.50658e+05   -5.81659e+04   -7.30927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08220e+04   -5.86373e+06    1.18107e+06   -4.68266e+06   -4.38063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12526e+02   -2.11141e+02    6.07717e+00    4.99724e-06

           Step           Time
       16430000    32860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14954e+04    6.07132e+04    4.11474e+04    3.59700e+03   -9.23646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83594e+04    3.78222e+05    9.50392e+05   -5.81321e+04   -7.30739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11073e+04   -5.85973e+06    1.18239e+06   -4.67734e+06   -4.38056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12875e+02   -2.10896e+02    4.54840e+01    4.95813e-06

           Step           Time
       16435000    32870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17567e+04    6.05968e+04    4.11679e+04    3.54721e+03   -9.47847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82831e+04    3.76823e+05    9.47628e+05   -5.82431e+04   -7.30657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09492e+04   -5.86354e+06    1.18435e+06   -4.67919e+06   -4.38043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13395e+02   -2.11701e+02    1.16635e+01    4.90515e-06

           Step           Time
       16440000    32880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18196e+04    5.98852e+04    4.09517e+04    3.52635e+03   -9.48031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82293e+04    3.77194e+05    9.49306e+05   -5.80988e+04   -7.30437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11443e+04   -5.85989e+06    1.18008e+06   -4.67982e+06   -4.38039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12263e+02   -2.10655e+02   -6.22620e+00    4.91704e-06

           Step           Time
       16445000    32890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17084e+04    5.91921e+04    4.10069e+04    3.72713e+03   -9.55433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84089e+04    3.77501e+05    9.49109e+05   -5.81449e+04   -7.30389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11226e+04   -5.85981e+06    1.17906e+06   -4.68075e+06   -4.38033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11995e+02   -2.10989e+02    1.81846e+01    4.95815e-06

           Step           Time
       16450000    32900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18799e+04    5.94788e+04    4.10541e+04    3.71045e+03   -9.49578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79656e+04    3.78005e+05    9.46013e+05   -5.81429e+04   -7.30404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13031e+04   -5.86227e+06    1.18113e+06   -4.68114e+06   -4.38022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12542e+02   -2.10974e+02   -7.69492e+01    4.91222e-06

           Step           Time
       16455000    32910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20968e+04    6.01879e+04    4.08021e+04    3.71817e+03   -9.53663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81929e+04    3.77721e+05    9.47040e+05   -5.81849e+04   -7.30402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10964e+04   -5.86089e+06    1.18698e+06   -4.67391e+06   -4.38011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14089e+02   -2.11279e+02    7.52472e-01    4.93757e-06

           Step           Time
       16460000    32920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17513e+04    6.03417e+04    4.11380e+04    3.63665e+03   -9.64177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82509e+04    3.77304e+05    9.46158e+05   -5.81963e+04   -7.30195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10743e+04   -5.86013e+06    1.18524e+06   -4.67490e+06   -4.38008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13628e+02   -2.11361e+02   -2.88382e+01    4.96772e-06

           Step           Time
       16465000    32930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13662e+04    6.15173e+04    4.12030e+04    3.61899e+03   -9.54090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81922e+04    3.77248e+05    9.45723e+05   -5.81770e+04   -7.30128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10298e+04   -5.85910e+06    1.18609e+06   -4.67300e+06   -4.37993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13855e+02   -2.11221e+02   -5.15878e+00    4.93473e-06

           Step           Time
       16470000    32940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16092e+04    6.09470e+04    4.06307e+04    3.77631e+03   -9.38967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81363e+04    3.77509e+05    9.48967e+05   -5.81727e+04   -7.30380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11948e+04   -5.85859e+06    1.18622e+06   -4.67237e+06   -4.37981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13888e+02   -2.11190e+02   -9.71103e+00    4.94345e-06

           Step           Time
       16475000    32950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19500e+04    6.07629e+04    4.10240e+04    3.56962e+03   -9.34242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82359e+04    3.77459e+05    9.46985e+05   -5.81799e+04   -7.30115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12418e+04   -5.85745e+06    1.18061e+06   -4.67683e+06   -4.37969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12405e+02   -2.11243e+02    1.81991e+01    4.84683e-06

           Step           Time
       16480000    32960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18092e+04    5.99079e+04    4.09234e+04    3.77588e+03   -9.38778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81983e+04    3.77133e+05    9.48335e+05   -5.81487e+04   -7.30410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09061e+04   -5.86064e+06    1.17949e+06   -4.68116e+06   -4.37968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12107e+02   -2.11017e+02    1.87114e+00    4.89922e-06

           Step           Time
       16485000    32970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16791e+04    6.01518e+04    4.11017e+04    3.72696e+03   -9.65764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82248e+04    3.77114e+05    9.47240e+05   -5.82041e+04   -7.30348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11137e+04   -5.86099e+06    1.18200e+06   -4.67899e+06   -4.37957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12772e+02   -2.11418e+02    2.28284e+01    4.83817e-06

           Step           Time
       16490000    32980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16623e+04    6.09155e+04    4.13339e+04    3.66218e+03   -9.52841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82823e+04    3.77102e+05    9.52191e+05   -5.81566e+04   -7.30943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11816e+04   -5.86079e+06    1.18608e+06   -4.67470e+06   -4.37947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13852e+02   -2.11073e+02    7.03282e+01    4.92401e-06

           Step           Time
       16495000    32990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18362e+04    6.05758e+04    4.13793e+04    3.65155e+03   -9.54726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83907e+04    3.77108e+05    9.46980e+05   -5.81740e+04   -7.30286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12448e+04   -5.85942e+06    1.18015e+06   -4.67926e+06   -4.37939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12284e+02   -2.11200e+02   -2.30307e+00    4.91935e-06

           Step           Time
       16500000    33000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16770e+04    5.98081e+04    4.12674e+04    3.67370e+03   -9.43271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81470e+04    3.77644e+05    9.43765e+05   -5.80625e+04   -7.30122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11250e+04   -5.86160e+06    1.18305e+06   -4.67856e+06   -4.37940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.10392e+02   -7.31022e+01    4.84941e-06

           Step           Time
       16505000    33010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18816e+04    6.02938e+04    4.11343e+04    3.74324e+03   -9.62577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83533e+04    3.77446e+05    9.46324e+05   -5.81335e+04   -7.30045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11212e+04   -5.85791e+06    1.18290e+06   -4.67501e+06   -4.37921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.10906e+02    8.97435e+00    4.84969e-06

           Step           Time
       16510000    33020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18662e+04    6.02421e+04    4.15177e+04    3.73756e+03   -9.46685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83233e+04    3.76872e+05    9.46398e+05   -5.81401e+04   -7.29858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09772e+04   -5.85626e+06    1.18527e+06   -4.67099e+06   -4.37922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13637e+02   -2.10954e+02    2.86421e+01    4.87486e-06

           Step           Time
       16515000    33030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17360e+04    6.06988e+04    4.09460e+04    3.62455e+03   -9.49670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83080e+04    3.76940e+05    9.51050e+05   -5.81528e+04   -7.30655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11481e+04   -5.85975e+06    1.18346e+06   -4.67628e+06   -4.37906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13159e+02   -2.11046e+02    3.09467e+01    4.94889e-06

           Step           Time
       16520000    33040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16125e+04    6.02867e+04    4.09553e+04    3.55046e+03   -9.57436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80543e+04    3.77534e+05    9.45958e+05   -5.80634e+04   -7.30025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13890e+04   -5.85855e+06    1.18448e+06   -4.67407e+06   -4.37903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13428e+02   -2.10398e+02   -1.99574e+01    4.93532e-06

           Step           Time
       16525000    33050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16812e+04    5.98370e+04    4.10795e+04    3.68332e+03   -9.66277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82863e+04    3.77454e+05    9.47754e+05   -5.82450e+04   -7.30793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11451e+04   -5.86492e+06    1.18579e+06   -4.67913e+06   -4.37895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13776e+02   -2.11715e+02    1.73069e+01    4.86194e-06

           Step           Time
       16530000    33060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14719e+04    6.01618e+04    4.10499e+04    3.64520e+03   -9.53854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82017e+04    3.77189e+05    9.49605e+05   -5.81463e+04   -7.30783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10095e+04   -5.86318e+06    1.18781e+06   -4.67538e+06   -4.37891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14309e+02   -2.10999e+02    2.65461e+01    4.94735e-06

           Step           Time
       16535000    33070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17309e+04    6.00802e+04    4.10915e+04    3.79263e+03   -9.60814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84042e+04    3.77710e+05    9.49306e+05   -5.80983e+04   -7.30034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16214e+04   -5.85431e+06    1.18257e+06   -4.67174e+06   -4.37872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12924e+02   -2.10651e+02    4.69034e+01    4.87103e-06

           Step           Time
       16540000    33080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15536e+04    6.07746e+04    4.08620e+04    3.46608e+03   -9.59841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82629e+04    3.77321e+05    9.45908e+05   -5.80893e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11552e+04   -5.86196e+06    1.18451e+06   -4.67746e+06   -4.37872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13436e+02   -2.10586e+02   -1.59887e+01    4.92681e-06

           Step           Time
       16545000    33090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17168e+04    6.01249e+04    4.11665e+04    3.78411e+03   -9.47979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82622e+04    3.76607e+05    9.49143e+05   -5.81710e+04   -7.30512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11848e+04   -5.86078e+06    1.18279e+06   -4.67799e+06   -4.37863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12981e+02   -2.11178e+02    1.36879e+01    4.90669e-06

Writing checkpoint, step 16548200 at Tue Sep 10 23:35:34 2024


           Step           Time
       16550000    33100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17968e+04    5.98448e+04    4.10525e+04    3.49806e+03   -9.59102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83067e+04    3.77251e+05    9.46380e+05   -5.81181e+04   -7.30388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12356e+04   -5.86222e+06    1.18289e+06   -4.67933e+06   -4.37855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13007e+02   -2.10795e+02   -3.26040e+01    4.99733e-06

           Step           Time
       16555000    33110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13144e+04    6.01250e+04    4.10554e+04    3.64536e+03   -9.69877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82460e+04    3.77350e+05    9.48924e+05   -5.81540e+04   -7.30670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12124e+04   -5.86268e+06    1.18394e+06   -4.67874e+06   -4.37843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13287e+02   -2.11055e+02    6.38380e+01    4.97317e-06

           Step           Time
       16560000    33120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22430e+04    6.00400e+04    4.10537e+04    3.66195e+03   -9.50863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83020e+04    3.76982e+05    9.45849e+05   -5.80558e+04   -7.30316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11771e+04   -5.86142e+06    1.18455e+06   -4.67687e+06   -4.37829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13447e+02   -2.10343e+02   -5.24664e+01    4.95948e-06

           Step           Time
       16565000    33130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21765e+04    6.01744e+04    4.10041e+04    3.75035e+03   -9.51639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81500e+04    3.77436e+05    9.49701e+05   -5.82017e+04   -7.30530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11642e+04   -5.85946e+06    1.18564e+06   -4.67382e+06   -4.37826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13735e+02   -2.11401e+02    4.66268e+01    4.91716e-06

           Step           Time
       16570000    33140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13497e+04    5.99190e+04    4.11686e+04    3.68423e+03   -9.49358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84193e+04    3.77065e+05    9.46801e+05   -5.80648e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10676e+04   -5.86240e+06    1.18248e+06   -4.67992e+06   -4.37826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.10409e+02   -1.18904e+01    4.93800e-06

           Step           Time
       16575000    33150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20560e+04    6.02524e+04    4.10238e+04    3.68259e+03   -9.65134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80796e+04    3.77187e+05    9.47761e+05   -5.81477e+04   -7.30506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09600e+04   -5.86185e+06    1.18248e+06   -4.67937e+06   -4.37810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.11009e+02   -1.56016e+00    4.90145e-06

           Step           Time
       16580000    33160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15924e+04    6.02214e+04    4.12211e+04    3.76692e+03   -9.64459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82799e+04    3.77073e+05    9.46483e+05   -5.81296e+04   -7.30179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13559e+04   -5.85957e+06    1.18610e+06   -4.67347e+06   -4.37810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13856e+02   -2.10878e+02   -1.89672e+01    4.98868e-06

           Step           Time
       16585000    33170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16477e+04    5.97660e+04    4.16905e+04    3.66869e+03   -9.47609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85050e+04    3.78126e+05    9.48160e+05   -5.81517e+04   -7.29990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12697e+04   -5.85469e+06    1.18174e+06   -4.67295e+06   -4.37796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12704e+02   -2.11038e+02    1.85649e+01    4.94872e-06

           Step           Time
       16590000    33180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16248e+04    6.08323e+04    4.12213e+04    3.73047e+03   -9.64986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83201e+04    3.77769e+05    9.47268e+05   -5.80988e+04   -7.29906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12514e+04   -5.85479e+06    1.18598e+06   -4.66881e+06   -4.37789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13825e+02   -2.10655e+02    2.68531e+01    4.95542e-06

           Step           Time
       16595000    33190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14708e+04    6.04897e+04    4.08553e+04    3.69057e+03   -9.62327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81588e+04    3.77600e+05    9.49869e+05   -5.81079e+04   -7.30520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13280e+04   -5.85946e+06    1.18351e+06   -4.67596e+06   -4.37781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13171e+02   -2.10720e+02    2.34231e+01    4.98416e-06

           Step           Time
       16600000    33200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20336e+04    5.92509e+04    4.09778e+04    3.60709e+03   -9.35595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82303e+04    3.77019e+05    9.53468e+05   -5.82445e+04   -7.31143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09885e+04   -5.86346e+06    1.18209e+06   -4.68137e+06   -4.37774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12796e+02   -2.11712e+02    7.65292e+01    4.93177e-06

           Step           Time
       16605000    33210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18041e+04    6.04632e+04    4.12877e+04    3.64845e+03   -9.48292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81863e+04    3.77319e+05    9.44880e+05   -5.81810e+04   -7.29917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08446e+04   -5.85840e+06    1.18443e+06   -4.67397e+06   -4.37766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13414e+02   -2.11251e+02   -1.28704e+01    4.83266e-06

           Step           Time
       16610000    33220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15449e+04    6.03550e+04    4.14469e+04    3.81762e+03   -9.57120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82878e+04    3.77357e+05    9.50044e+05   -5.81628e+04   -7.30675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09630e+04   -5.86066e+06    1.18070e+06   -4.67996e+06   -4.37760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12429e+02   -2.11119e+02    4.44114e+00    4.99788e-06

           Step           Time
       16615000    33230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13846e+04    6.04580e+04    4.11163e+04    3.68550e+03   -9.58025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83766e+04    3.77215e+05    9.49036e+05   -5.81599e+04   -7.30146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10687e+04   -5.85686e+06    1.18344e+06   -4.67342e+06   -4.37752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.11098e+02    8.46678e+01    4.87467e-06

           Step           Time
       16620000    33240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19107e+04    6.04625e+04    4.10122e+04    3.74697e+03   -9.38200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80885e+04    3.77234e+05    9.42184e+05   -5.81332e+04   -7.29524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11232e+04   -5.85699e+06    1.18274e+06   -4.67425e+06   -4.37742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.10904e+02   -9.94637e+01    4.87538e-06

           Step           Time
       16625000    33250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14163e+04    6.01260e+04    4.10280e+04    3.62884e+03   -9.56454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84948e+04    3.77944e+05    9.47920e+05   -5.81603e+04   -7.30445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09066e+04   -5.86071e+06    1.18344e+06   -4.67727e+06   -4.37734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.11100e+02    2.43185e+01    4.98159e-06

           Step           Time
       16630000    33260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18314e+04    5.96521e+04    4.14659e+04    3.75112e+03   -9.58540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83133e+04    3.77648e+05    9.47730e+05   -5.81495e+04   -7.30265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10282e+04   -5.85897e+06    1.18057e+06   -4.67839e+06   -4.37722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12394e+02   -2.11022e+02    2.29346e+01    4.88654e-06

           Step           Time
       16635000    33270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15551e+04    5.99067e+04    4.10279e+04    3.65845e+03   -9.74254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83010e+04    3.77376e+05    9.46972e+05   -5.80613e+04   -7.30172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13788e+04   -5.85935e+06    1.18114e+06   -4.67820e+06   -4.37718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12546e+02   -2.10383e+02   -2.57313e+01    4.92287e-06

           Step           Time
       16640000    33280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15304e+04    6.08107e+04    4.10195e+04    3.65223e+03   -9.63527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82294e+04    3.78136e+05    9.44832e+05   -5.81463e+04   -7.30127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07598e+04   -5.86009e+06    1.18294e+06   -4.67715e+06   -4.37702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.10999e+02   -7.72646e+00    4.88232e-06

           Step           Time
       16645000    33290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18492e+04    5.95806e+04    4.09734e+04    3.69641e+03   -9.47217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81903e+04    3.77675e+05    9.50493e+05   -5.82117e+04   -7.30962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12010e+04   -5.86364e+06    1.18494e+06   -4.67870e+06   -4.37702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13550e+02   -2.11473e+02    4.50459e+01    4.85367e-06

           Step           Time
       16650000    33300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15720e+04    6.04476e+04    4.15643e+04    3.70288e+03   -9.71735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81366e+04    3.78459e+05    9.42895e+05   -5.81612e+04   -7.30487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10423e+04   -5.86493e+06    1.18518e+06   -4.67975e+06   -4.37684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13614e+02   -2.11107e+02   -6.81095e+01    4.95711e-06

           Step           Time
       16655000    33310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13046e+04    5.99461e+04    4.10459e+04    3.67400e+03   -9.53773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84419e+04    3.78493e+05    9.43793e+05   -5.80877e+04   -7.30104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14241e+04   -5.86055e+06    1.18260e+06   -4.67794e+06   -4.37675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.10575e+02   -5.80284e+01    4.92227e-06

           Step           Time
       16660000    33320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16975e+04    5.99697e+04    4.13668e+04    3.80450e+03   -9.73666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80710e+04    3.77865e+05    9.48088e+05   -5.81621e+04   -7.30301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14234e+04   -5.85863e+06    1.18199e+06   -4.67664e+06   -4.37662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.11113e+02    7.71315e+00    4.90381e-06

           Step           Time
       16665000    33330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15375e+04    6.01999e+04    4.08525e+04    3.43639e+03   -9.45557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84253e+04    3.78188e+05    9.46304e+05   -5.82392e+04   -7.30492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10597e+04   -5.86262e+06    1.18266e+06   -4.67996e+06   -4.37659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12946e+02   -2.11673e+02    2.03087e+01    4.78068e-06

           Step           Time
       16670000    33340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15632e+04    6.06983e+04    4.08785e+04    3.71735e+03   -9.49785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81960e+04    3.78319e+05    9.43057e+05   -5.81241e+04   -7.29990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07493e+04   -5.86035e+06    1.18122e+06   -4.67912e+06   -4.37648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12566e+02   -2.10838e+02   -5.05196e+01    4.80988e-06

           Step           Time
       16675000    33350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16803e+04    5.99858e+04    4.13121e+04    3.57861e+03   -9.56428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82967e+04    3.77564e+05    9.47809e+05   -5.81868e+04   -7.30882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08965e+04   -5.86545e+06    1.18202e+06   -4.68342e+06   -4.37637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.11293e+02   -1.00969e+01    4.88231e-06

           Step           Time
       16680000    33360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18777e+04    6.00990e+04    4.10526e+04    3.72832e+03   -9.41546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83802e+04    3.77181e+05    9.49038e+05   -5.81868e+04   -7.30315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10377e+04   -5.85836e+06    1.18516e+06   -4.67320e+06   -4.37631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13608e+02   -2.11293e+02    1.91525e+01    4.95671e-06

           Step           Time
       16685000    33370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15224e+04    6.05670e+04    4.09793e+04    3.51866e+03   -9.49455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79996e+04    3.77667e+05    9.47726e+05   -5.81785e+04   -7.30539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11746e+04   -5.86191e+06    1.18451e+06   -4.67739e+06   -4.37630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13437e+02   -2.11232e+02   -9.60290e+00    5.01313e-06

           Step           Time
       16690000    33380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19743e+04    6.01915e+04    4.13539e+04    3.64708e+03   -9.64476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81545e+04    3.77370e+05    9.45780e+05   -5.80462e+04   -7.30024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13027e+04   -5.85815e+06    1.18214e+06   -4.67602e+06   -4.37618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12809e+02   -2.10274e+02   -4.16188e+01    4.96685e-06

           Step           Time
       16695000    33390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15838e+04    6.05936e+04    4.09051e+04    3.71715e+03   -9.57303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83324e+04    3.78310e+05    9.45536e+05   -5.82060e+04   -7.30385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10118e+04   -5.86164e+06    1.18207e+06   -4.67957e+06   -4.37611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.11432e+02   -1.43696e+01    4.81911e-06

           Step           Time
       16700000    33400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15596e+04    6.06007e+04    4.10846e+04    3.73256e+03   -9.46783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81747e+04    3.77593e+05    9.46216e+05   -5.81665e+04   -7.30143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07539e+04   -5.85935e+06    1.18566e+06   -4.67369e+06   -4.37610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13741e+02   -2.11145e+02   -9.02227e+00    4.82183e-06

           Step           Time
       16705000    33410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18021e+04    6.07381e+04    4.09270e+04    3.58724e+03   -9.42596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80810e+04    3.77426e+05    9.54478e+05   -5.81107e+04   -7.30901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11482e+04   -5.85836e+06    1.18515e+06   -4.67321e+06   -4.37585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13606e+02   -2.10741e+02    7.85594e+01    4.84209e-06

           Step           Time
       16710000    33420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13937e+04    5.96295e+04    4.07094e+04    3.59995e+03   -9.49513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82345e+04    3.78334e+05    9.51130e+05   -5.81536e+04   -7.31035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10242e+04   -5.86394e+06    1.18184e+06   -4.68211e+06   -4.37590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12729e+02   -2.11052e+02    4.35885e+01    4.88076e-06

           Step           Time
       16715000    33430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21418e+04    6.06277e+04    4.09867e+04    3.62969e+03   -9.60175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80805e+04    3.77914e+05    9.48296e+05   -5.81533e+04   -7.30213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10575e+04   -5.85715e+06    1.18515e+06   -4.67200e+06   -4.37572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13606e+02   -2.11050e+02    1.87252e+01    4.88830e-06

Writing checkpoint, step 16717000 at Tue Sep 10 23:50:34 2024


           Step           Time
       16720000    33440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12462e+04    6.00132e+04    4.12205e+04    3.64715e+03   -9.52584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81232e+04    3.78323e+05    9.54789e+05   -5.82206e+04   -7.31695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08918e+04   -5.86644e+06    1.18183e+06   -4.68461e+06   -4.37566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12727e+02   -2.11538e+02    8.76775e+01    4.89432e-06

           Step           Time
       16725000    33450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20505e+04    5.98794e+04    4.08013e+04    3.50929e+03   -9.63441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81123e+04    3.77287e+05    9.46110e+05   -5.81614e+04   -7.30339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12550e+04   -5.86218e+06    1.18035e+06   -4.68182e+06   -4.37551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12336e+02   -2.11108e+02   -6.56193e+01    4.88221e-06

           Step           Time
       16730000    33460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14862e+04    6.04715e+04    4.11386e+04    3.62346e+03   -9.45788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82779e+04    3.77264e+05    9.53369e+05   -5.82462e+04   -7.31260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09907e+04   -5.86368e+06    1.18373e+06   -4.67995e+06   -4.37540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.11724e+02    8.06297e+01    4.81291e-06

           Step           Time
       16735000    33470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15852e+04    5.96367e+04    4.10476e+04    3.81249e+03   -9.28745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80203e+04    3.77823e+05    9.49092e+05   -5.81747e+04   -7.31166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12172e+04   -5.86688e+06    1.18165e+06   -4.68523e+06   -4.37537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.11205e+02   -3.62921e+01    4.86370e-06

           Step           Time
       16740000    33480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14383e+04    5.93101e+04    4.08353e+04    3.69303e+03   -9.56358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79135e+04    3.77719e+05    9.47079e+05   -5.82380e+04   -7.31205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06973e+04   -5.87116e+06    1.17847e+06   -4.69270e+06   -4.37530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11837e+02   -2.11664e+02   -5.47512e+01    4.94266e-06

           Step           Time
       16745000    33490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13510e+04    5.98029e+04    4.09339e+04    3.53169e+03   -9.57215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84248e+04    3.78331e+05    9.50946e+05   -5.81236e+04   -7.30927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12761e+04   -5.86237e+06    1.18244e+06   -4.67992e+06   -4.37527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12889e+02   -2.10834e+02    2.46262e+01    4.89157e-06

           Step           Time
       16750000    33500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18785e+04    5.98104e+04    4.09045e+04    3.68110e+03   -9.46794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83057e+04    3.78088e+05    9.46154e+05   -5.81707e+04   -7.30055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09141e+04   -5.85845e+06    1.18298e+06   -4.67547e+06   -4.37514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.11176e+02    1.56182e+01    4.90073e-06

           Step           Time
       16755000    33510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23023e+04    5.99894e+04    4.09858e+04    3.48884e+03   -9.62060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80844e+04    3.77134e+05    9.51211e+05   -5.81497e+04   -7.30941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09460e+04   -5.86303e+06    1.18171e+06   -4.68132e+06   -4.37500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12695e+02   -2.11023e+02   -3.22463e+00    4.94659e-06

           Step           Time
       16760000    33520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15006e+04    6.03538e+04    4.10260e+04    3.63594e+03   -9.68143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81408e+04    3.78494e+05    9.42576e+05   -5.81494e+04   -7.29639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13208e+04   -5.85717e+06    1.18250e+06   -4.67467e+06   -4.37508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12903e+02   -2.11022e+02   -2.54325e+01    4.97490e-06

           Step           Time
       16765000    33530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14295e+04    6.00283e+04    4.10760e+04    3.78650e+03   -9.68263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82698e+04    3.77939e+05    9.50225e+05   -5.81732e+04   -7.30736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12491e+04   -5.86121e+06    1.18377e+06   -4.67744e+06   -4.37499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.11194e+02    3.03607e+01    4.89331e-06

           Step           Time
       16770000    33540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19279e+04    5.97667e+04    4.08035e+04    3.70667e+03   -9.55095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81605e+04    3.79042e+05    9.43325e+05   -5.81199e+04   -7.29907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11665e+04   -5.85884e+06    1.17928e+06   -4.67956e+06   -4.37479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12053e+02   -2.10808e+02   -5.26311e+01    4.81176e-06

           Step           Time
       16775000    33550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12010e+04    6.06056e+04    4.14215e+04    3.64549e+03   -9.70016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82138e+04    3.78178e+05    9.48435e+05   -5.81664e+04   -7.30499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09557e+04   -5.86020e+06    1.18235e+06   -4.67785e+06   -4.37477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.11145e+02    1.01251e+01    4.92139e-06

           Step           Time
       16780000    33560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14020e+04    6.02318e+04    4.11032e+04    3.67240e+03   -9.74875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80035e+04    3.77642e+05    9.45456e+05   -5.81496e+04   -7.30374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10839e+04   -5.86305e+06    1.18002e+06   -4.68302e+06   -4.37470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12249e+02   -2.11023e+02   -5.30547e+01    4.82704e-06

           Step           Time
       16785000    33570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15391e+04    6.05183e+04    4.12504e+04    3.67183e+03   -9.70024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83993e+04    3.79034e+05    9.44961e+05   -5.81517e+04   -7.30064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11265e+04   -5.85799e+06    1.18839e+06   -4.66960e+06   -4.37456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14464e+02   -2.11038e+02    2.92337e+01    4.87224e-06

           Step           Time
       16790000    33580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19457e+04    5.99417e+04    4.11006e+04    3.61356e+03   -9.52498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83519e+04    3.78194e+05    9.43866e+05   -5.81061e+04   -7.29714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11142e+04   -5.85664e+06    1.18084e+06   -4.67580e+06   -4.37452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12466e+02   -2.10708e+02   -4.93271e+01    4.89523e-06

           Step           Time
       16795000    33590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17347e+04    6.06598e+04    4.13395e+04    3.58274e+03   -9.70115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83835e+04    3.77932e+05    9.49158e+05   -5.82214e+04   -7.30730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10895e+04   -5.86135e+06    1.18272e+06   -4.67862e+06   -4.37438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.11544e+02    2.60702e+01    4.83870e-06

           Step           Time
       16800000    33600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18639e+04    6.04723e+04    4.07761e+04    3.77348e+03   -9.69791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84433e+04    3.77753e+05    9.49361e+05   -5.82285e+04   -7.30373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10510e+04   -5.85816e+06    1.18190e+06   -4.67626e+06   -4.37433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12747e+02   -2.11595e+02    4.96740e+01    4.89154e-06

           Step           Time
       16805000    33610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.08826e+04    6.03230e+04    4.11458e+04    3.65085e+03   -9.43266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83776e+04    3.77536e+05    9.43090e+05   -5.81611e+04   -7.29866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12106e+04   -5.86004e+06    1.18289e+06   -4.67715e+06   -4.37430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.11106e+02   -2.02818e+01    4.83829e-06

           Step           Time
       16810000    33620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17172e+04    5.99020e+04    4.09233e+04    3.69169e+03   -9.75581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80413e+04    3.77600e+05    9.44973e+05   -5.81143e+04   -7.30184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09794e+04   -5.86188e+06    1.18188e+06   -4.68000e+06   -4.37421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12741e+02   -2.10767e+02   -7.68809e+01    4.78666e-06

           Step           Time
       16815000    33630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14563e+04    5.99111e+04    4.11616e+04    3.55535e+03   -9.59321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82737e+04    3.77717e+05    9.48947e+05   -5.81768e+04   -7.31122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10763e+04   -5.86689e+06    1.18382e+06   -4.68308e+06   -4.37413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.11220e+02   -1.72126e+01    4.86277e-06

           Step           Time
       16820000    33640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15324e+04    6.02869e+04    4.12761e+04    3.59356e+03   -9.63483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85903e+04    3.77181e+05    9.48424e+05   -5.81848e+04   -7.30222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11788e+04   -5.85797e+06    1.18691e+06   -4.67107e+06   -4.37398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14070e+02   -2.11278e+02    4.44353e+01    4.93033e-06

           Step           Time
       16825000    33650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18331e+04    6.01093e+04    4.14135e+04    3.63452e+03   -9.61326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82338e+04    3.76883e+05    9.51234e+05   -5.81821e+04   -7.30668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09532e+04   -5.86018e+06    1.18385e+06   -4.67633e+06   -4.37397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13263e+02   -2.11258e+02    5.18131e+01    4.86138e-06

           Step           Time
       16830000    33660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16293e+04    6.00247e+04    4.11942e+04    3.61656e+03   -9.67016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83869e+04    3.78387e+05    9.48744e+05   -5.81827e+04   -7.30902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14312e+04   -5.86346e+06    1.18145e+06   -4.68201e+06   -4.37380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12626e+02   -2.11262e+02    3.18193e+01    4.78571e-06

           Step           Time
       16835000    33670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16347e+04    6.00170e+04    4.11931e+04    3.59205e+03   -9.71792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83092e+04    3.78004e+05    9.40895e+05   -5.80396e+04   -7.29294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12271e+04   -5.85582e+06    1.17958e+06   -4.67624e+06   -4.37380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12132e+02   -2.10226e+02   -5.99859e+01    4.87563e-06

           Step           Time
       16840000    33680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13037e+04    5.99243e+04    4.10284e+04    3.66686e+03   -9.45419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83191e+04    3.77847e+05    9.49591e+05   -5.81880e+04   -7.30954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11425e+04   -5.86436e+06    1.18248e+06   -4.68188e+06   -4.37362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.11301e+02    1.19985e+01    4.81735e-06

           Step           Time
       16845000    33690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19569e+04    6.04220e+04    4.13155e+04    3.80537e+03   -9.42950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83036e+04    3.77811e+05    9.48053e+05   -5.80858e+04   -7.29989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10237e+04   -5.85472e+06    1.18427e+06   -4.67045e+06   -4.37355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13372e+02   -2.10561e+02    5.77215e+01    4.92400e-06

           Step           Time
       16850000    33700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18751e+04    6.04052e+04    4.13042e+04    3.70611e+03   -9.70158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84075e+04    3.77789e+05    9.49422e+05   -5.81930e+04   -7.30452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13293e+04   -5.85818e+06    1.18307e+06   -4.67510e+06   -4.37345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.11338e+02    7.82310e+01    4.86031e-06

           Step           Time
       16855000    33710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17369e+04    6.03671e+04    4.12452e+04    3.68761e+03   -9.58163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82121e+04    3.77399e+05    9.52856e+05   -5.82506e+04   -7.31043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10348e+04   -5.86172e+06    1.18355e+06   -4.67818e+06   -4.37349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13181e+02   -2.11756e+02    7.07786e+01    4.89201e-06

           Step           Time
       16860000    33720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17583e+04    5.97382e+04    4.12487e+04    3.77588e+03   -9.53990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83563e+04    3.77403e+05    9.51025e+05   -5.81972e+04   -7.31259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13212e+04   -5.86570e+06    1.18565e+06   -4.68005e+06   -4.37345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13737e+02   -2.11368e+02    4.46017e+01    4.89427e-06

           Step           Time
       16865000    33730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14615e+04    5.98106e+04    4.12535e+04    3.65143e+03   -9.88490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83574e+04    3.77255e+05    9.46934e+05   -5.81688e+04   -7.30127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12145e+04   -5.85938e+06    1.18025e+06   -4.67913e+06   -4.37331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12309e+02   -2.11162e+02    2.11367e+01    4.83458e-06

           Step           Time
       16870000    33740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15308e+04    6.02920e+04    4.09993e+04    3.56599e+03   -9.59274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82333e+04    3.77405e+05    9.45156e+05   -5.81725e+04   -7.30185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11394e+04   -5.86129e+06    1.17912e+06   -4.68217e+06   -4.37312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12011e+02   -2.11189e+02    3.33529e+01    4.91863e-06

           Step           Time
       16875000    33750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14836e+04    5.97610e+04    4.10570e+04    3.70882e+03   -9.48418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82971e+04    3.78450e+05    9.48897e+05   -5.82300e+04   -7.30481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10449e+04   -5.85983e+06    1.18223e+06   -4.67760e+06   -4.37309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12832e+02   -2.11606e+02    2.23626e+01    4.97279e-06

           Step           Time
       16880000    33760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12790e+04    5.99915e+04    4.10127e+04    3.57486e+03   -9.52907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81243e+04    3.77848e+05    9.46488e+05   -5.81990e+04   -7.30569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09169e+04   -5.86418e+06    1.18239e+06   -4.68179e+06   -4.37305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12876e+02   -2.11381e+02    1.59823e+01    4.91044e-06

           Step           Time
       16885000    33770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20123e+04    6.09890e+04    4.11861e+04    3.75294e+03   -9.65441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83107e+04    3.76877e+05    9.49018e+05   -5.80726e+04   -7.30599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10351e+04   -5.86054e+06    1.18468e+06   -4.67586e+06   -4.37289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13480e+02   -2.10465e+02   -1.87097e+01    4.87401e-06

Writing checkpoint, step 16885700 at Wed Sep 11 00:05:33 2024


           Step           Time
       16890000    33780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14633e+04    6.00942e+04    4.10280e+04    3.60593e+03   -9.58458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85098e+04    3.77947e+05    9.47330e+05   -5.82271e+04   -7.30652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12322e+04   -5.86312e+06    1.18225e+06   -4.68088e+06   -4.37282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12837e+02   -2.11585e+02   -1.83993e+00    4.78068e-06

           Step           Time
       16895000    33790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17219e+04    6.03562e+04    4.09298e+04    3.72288e+03   -9.47247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83739e+04    3.77412e+05    9.48155e+05   -5.80978e+04   -7.30395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11518e+04   -5.85970e+06    1.18347e+06   -4.67623e+06   -4.37274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13160e+02   -2.10647e+02   -1.30765e+01    4.88382e-06

           Step           Time
       16900000    33800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15916e+04    6.01369e+04    4.10743e+04    3.66279e+03   -9.55244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82254e+04    3.77722e+05    9.49473e+05   -5.82127e+04   -7.30844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10842e+04   -5.86323e+06    1.18207e+06   -4.68116e+06   -4.37269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.11481e+02    3.18832e+01    4.90239e-06

           Step           Time
       16905000    33810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14822e+04    6.01993e+04    4.09302e+04    3.58901e+03   -9.65684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83391e+04    3.76763e+05    9.48015e+05   -5.81500e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09353e+04   -5.86114e+06    1.18436e+06   -4.67677e+06   -4.37264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13398e+02   -2.11026e+02    4.01609e+00    4.88792e-06

           Step           Time
       16910000    33820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13675e+04    5.95356e+04    4.14374e+04    3.73611e+03   -9.67695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83420e+04    3.78220e+05    9.51939e+05   -5.81791e+04   -7.30890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11556e+04   -5.86102e+06    1.18267e+06   -4.67835e+06   -4.37256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12949e+02   -2.11237e+02    6.19057e+01    4.84960e-06

           Step           Time
       16915000    33830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17531e+04    5.96315e+04    4.09919e+04    3.66502e+03   -9.61289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82955e+04    3.77807e+05    9.48617e+05   -5.81427e+04   -7.30359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11848e+04   -5.85940e+06    1.18339e+06   -4.67601e+06   -4.37239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13139e+02   -2.10973e+02    1.55865e+01    4.89602e-06

           Step           Time
       16920000    33840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14604e+04    5.97191e+04    4.14567e+04    3.77737e+03   -9.63362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85428e+04    3.76813e+05    9.44812e+05   -5.81324e+04   -7.30502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10370e+04   -5.86517e+06    1.18250e+06   -4.68267e+06   -4.37236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12904e+02   -2.10898e+02   -3.80675e+01    4.86259e-06

           Step           Time
       16925000    33850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11010e+04    6.13531e+04    4.11580e+04    3.66586e+03   -9.77518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82970e+04    3.76871e+05    9.48789e+05   -5.82500e+04   -7.30065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12430e+04   -5.85620e+06    1.18433e+06   -4.67187e+06   -4.37230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13389e+02   -2.11751e+02    1.14778e+02    4.89386e-06

           Step           Time
       16930000    33860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21099e+04    6.01917e+04    4.10990e+04    3.69014e+03   -9.53035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82646e+04    3.76494e+05    9.50341e+05   -5.81516e+04   -7.30765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07789e+04   -5.86236e+06    1.18293e+06   -4.67944e+06   -4.37219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.11037e+02    7.34265e+00    4.84508e-06

           Step           Time
       16935000    33870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16126e+04    5.96854e+04    4.06830e+04    3.71273e+03   -9.57782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84482e+04    3.78026e+05    9.50211e+05   -5.82030e+04   -7.30912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09747e+04   -5.86355e+06    1.18368e+06   -4.67987e+06   -4.37212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13215e+02   -2.11410e+02    3.80330e+01    4.87391e-06

           Step           Time
       16940000    33880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16426e+04    5.96283e+04    4.12903e+04    3.77870e+03   -9.62190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85256e+04    3.77822e+05    9.47882e+05   -5.81525e+04   -7.30840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09919e+04   -5.86461e+06    1.17848e+06   -4.68613e+06   -4.37205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11840e+02   -2.11044e+02   -2.06295e+01    4.85121e-06

           Step           Time
       16945000    33890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15980e+04    6.02519e+04    4.09697e+04    3.59200e+03   -9.55907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81328e+04    3.77967e+05    9.48001e+05   -5.81154e+04   -7.30655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11820e+04   -5.86253e+06    1.18120e+06   -4.68133e+06   -4.37196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.10775e+02   -8.74886e+00    4.83500e-06

           Step           Time
       16950000    33900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18662e+04    6.07317e+04    4.10380e+04    3.57383e+03   -9.47500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82220e+04    3.76962e+05    9.47995e+05   -5.80736e+04   -7.30185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14636e+04   -5.85755e+06    1.18329e+06   -4.67425e+06   -4.37190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13114e+02   -2.10472e+02   -5.28204e+00    4.80301e-06

           Step           Time
       16955000    33910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16045e+04    6.05788e+04    4.12832e+04    3.82147e+03   -9.58405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82124e+04    3.77101e+05    9.53063e+05   -5.82103e+04   -7.30905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09254e+04   -5.86026e+06    1.18408e+06   -4.67617e+06   -4.37178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13323e+02   -2.11463e+02    7.12943e+01    4.82659e-06

           Step           Time
       16960000    33920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17561e+04    5.96033e+04    4.11931e+04    3.71732e+03   -9.63959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83726e+04    3.78192e+05    9.47206e+05   -5.81421e+04   -7.30703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07284e+04   -5.86404e+06    1.18144e+06   -4.68260e+06   -4.37174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.10968e+02    6.58349e+00    4.82730e-06

           Step           Time
       16965000    33930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15759e+04    6.03000e+04    4.12241e+04    3.76055e+03   -9.70963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81007e+04    3.76567e+05    9.49597e+05   -5.81563e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09537e+04   -5.86122e+06    1.18198e+06   -4.67924e+06   -4.37175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.11071e+02    2.26975e+00    4.92198e-06

           Step           Time
       16970000    33940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17822e+04    5.98199e+04    4.12472e+04    3.75548e+03   -9.65345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82503e+04    3.78238e+05    9.44889e+05   -5.80945e+04   -7.30384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11621e+04   -5.86244e+06    1.18350e+06   -4.67894e+06   -4.37161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13170e+02   -2.10624e+02   -3.67351e+01    4.82279e-06

           Step           Time
       16975000    33950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17588e+04    6.05957e+04    4.12617e+04    3.59194e+03   -9.59144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81455e+04    3.77200e+05    9.49868e+05   -5.82102e+04   -7.31303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08507e+04   -5.86756e+06    1.18461e+06   -4.68295e+06   -4.37153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13462e+02   -2.11463e+02   -4.77712e+00    4.92880e-06

           Step           Time
       16980000    33960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19547e+04    6.03384e+04    4.10531e+04    3.53844e+03   -9.59279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82915e+04    3.75854e+05    9.49062e+05   -5.81727e+04   -7.30179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12194e+04   -5.85824e+06    1.18027e+06   -4.67797e+06   -4.37143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12313e+02   -2.11190e+02    2.49482e+00    4.73151e-06

           Step           Time
       16985000    33970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19052e+04    6.10004e+04    4.08728e+04    3.74764e+03   -9.76381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80790e+04    3.76913e+05    9.47649e+05   -5.81876e+04   -7.30520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11935e+04   -5.86179e+06    1.18489e+06   -4.67691e+06   -4.37137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13536e+02   -2.11299e+02   -4.54247e+00    4.85862e-06

           Step           Time
       16990000    33980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16319e+04    5.95418e+04    4.09894e+04    3.66057e+03   -9.53777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82793e+04    3.78008e+05    9.50224e+05   -5.81187e+04   -7.30791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14315e+04   -5.86180e+06    1.18079e+06   -4.68101e+06   -4.37132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12453e+02   -2.10799e+02    3.00516e+01    4.84818e-06

           Step           Time
       16995000    33990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18898e+04    6.02651e+04    4.11243e+04    3.59546e+03   -9.59550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82469e+04    3.77259e+05    9.48274e+05   -5.80708e+04   -7.30422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11456e+04   -5.86009e+06    1.18326e+06   -4.67683e+06   -4.37115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.10452e+02   -2.13605e+01    4.94891e-06

           Step           Time
       17000000    34000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15240e+04    6.05047e+04    4.11667e+04    3.50251e+03   -9.70324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83154e+04    3.77743e+05    9.48418e+05   -5.81446e+04   -7.30471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13347e+04   -5.86005e+06    1.18117e+06   -4.67888e+06   -4.37105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12552e+02   -2.10987e+02   -6.47362e+00    4.88012e-06

           Step           Time
       17005000    34010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16444e+04    5.99724e+04    4.12711e+04    3.51995e+03   -9.53461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84747e+04    3.78046e+05    9.49325e+05   -5.81816e+04   -7.30847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11489e+04   -5.86278e+06    1.18376e+06   -4.67902e+06   -4.37105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13238e+02   -2.11255e+02    4.69150e+01    4.82634e-06

           Step           Time
       17010000    34020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12612e+04    5.99006e+04    4.11441e+04    3.69247e+03   -9.50809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82563e+04    3.77489e+05    9.45341e+05   -5.81480e+04   -7.30310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07783e+04   -5.86289e+06    1.18242e+06   -4.68047e+06   -4.37100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.11011e+02   -2.17461e+01    4.85098e-06

           Step           Time
       17015000    34030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19803e+04    5.99334e+04    4.09926e+04    3.59729e+03   -9.81540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81307e+04    3.77781e+05    9.49236e+05   -5.82365e+04   -7.30969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06547e+04   -5.86544e+06    1.18094e+06   -4.68450e+06   -4.37088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12492e+02   -2.11653e+02    1.61194e+01    4.85285e-06

           Step           Time
       17020000    34040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11550e+04    6.02302e+04    4.11276e+04    3.73227e+03   -9.58429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82747e+04    3.78827e+05    9.47937e+05   -5.81406e+04   -7.30877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08218e+04   -5.86439e+06    1.18472e+06   -4.67967e+06   -4.37086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13493e+02   -2.10958e+02   -9.09195e+00    4.91464e-06

           Step           Time
       17025000    34050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16658e+04    6.03359e+04    4.10572e+04    3.62248e+03   -9.52962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81999e+04    3.77805e+05    9.51241e+05   -5.82709e+04   -7.31170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07955e+04   -5.86477e+06    1.18521e+06   -4.67956e+06   -4.37078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13622e+02   -2.11903e+02    4.23813e+01    4.83662e-06

           Step           Time
       17030000    34060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18402e+04    5.98401e+04    4.12122e+04    3.79116e+03   -9.46935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79932e+04    3.76718e+05    9.43716e+05   -5.81371e+04   -7.30167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11281e+04   -5.86304e+06    1.18179e+06   -4.68124e+06   -4.37069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.10933e+02   -6.64519e+01    4.83546e-06

           Step           Time
       17035000    34070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14642e+04    5.99218e+04    4.12234e+04    3.81778e+03   -9.66829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81791e+04    3.79205e+05    9.46614e+05   -5.81142e+04   -7.30456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15249e+04   -5.86039e+06    1.18351e+06   -4.67688e+06   -4.37057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13172e+02   -2.10767e+02   -4.75235e+00    4.95587e-06

           Step           Time
       17040000    34080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13189e+04    6.03360e+04    4.12846e+04    3.77924e+03   -9.34016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84069e+04    3.78458e+05    9.45702e+05   -5.80594e+04   -7.29615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12803e+04   -5.85299e+06    1.18554e+06   -4.66744e+06   -4.37057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13710e+02   -2.10370e+02    1.84204e+01    4.94095e-06

           Step           Time
       17045000    34090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15888e+04    6.02033e+04    4.09598e+04    3.65385e+03   -9.59420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82426e+04    3.77430e+05    9.46182e+05   -5.81108e+04   -7.30145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12433e+04   -5.85965e+06    1.18466e+06   -4.67499e+06   -4.37047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13476e+02   -2.10742e+02   -4.17180e+01    4.89682e-06

           Step           Time
       17050000    34100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17011e+04    6.05508e+04    4.11545e+04    3.72371e+03   -9.56196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83974e+04    3.77982e+05    9.47731e+05   -5.80951e+04   -7.30427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09988e+04   -5.85969e+06    1.18370e+06   -4.67600e+06   -4.37028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.10628e+02   -1.78687e+01    4.90254e-06

Writing checkpoint, step 17054600 at Wed Sep 11 00:20:34 2024


           Step           Time
       17055000    34110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16115e+04    5.94944e+04    4.12881e+04    3.68001e+03   -9.35878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81963e+04    3.77733e+05    9.52424e+05   -5.82340e+04   -7.30982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14328e+04   -5.86155e+06    1.18221e+06   -4.67934e+06   -4.37033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12829e+02   -2.11635e+02    4.90313e+01    4.78825e-06

           Step           Time
       17060000    34120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15762e+04    6.03870e+04    4.10068e+04    3.71229e+03   -9.64279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83811e+04    3.77624e+05    9.45928e+05   -5.81210e+04   -7.30226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09324e+04   -5.86047e+06    1.18317e+06   -4.67730e+06   -4.37009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13082e+02   -2.10815e+02    1.00079e+01    4.86749e-06

           Step           Time
       17065000    34130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16414e+04    5.99440e+04    4.07873e+04    3.69288e+03   -9.60104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84948e+04    3.77758e+05    9.45852e+05   -5.81663e+04   -7.30289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09110e+04   -5.86157e+06    1.18431e+06   -4.67726e+06   -4.37014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13383e+02   -2.11144e+02   -1.42664e+01    4.92434e-06

           Step           Time
       17070000    34140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15386e+04    5.94067e+04    4.11165e+04    3.79136e+03   -9.57604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81842e+04    3.78060e+05    9.45268e+05   -5.81927e+04   -7.30287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11348e+04   -5.86214e+06    1.18302e+06   -4.67912e+06   -4.37004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.11336e+02   -1.15503e+01    4.84110e-06

           Step           Time
       17075000    34150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11042e+04    6.00981e+04    4.09378e+04    3.72024e+03   -9.46897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83613e+04    3.77598e+05    9.51006e+05   -5.81874e+04   -7.31415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11339e+04   -5.86784e+06    1.18269e+06   -4.68516e+06   -4.36989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.11297e+02    2.34420e+01    4.89963e-06

           Step           Time
       17080000    34160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09232e+04    5.97058e+04    4.10879e+04    3.62207e+03   -9.35775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85863e+04    3.78245e+05    9.48816e+05   -5.81976e+04   -7.31002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06964e+04   -5.86589e+06    1.18323e+06   -4.68266e+06   -4.36988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.11371e+02    4.16800e+01    4.90166e-06

           Step           Time
       17085000    34170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11714e+04    5.98655e+04    4.15203e+04    3.74129e+03   -9.42205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83480e+04    3.78286e+05    9.45228e+05   -5.81451e+04   -7.30368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10571e+04   -5.86203e+06    1.18100e+06   -4.68103e+06   -4.36978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12507e+02   -2.10990e+02    1.29920e+01    4.79688e-06

           Step           Time
       17090000    34180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20944e+04    6.01438e+04    4.11064e+04    3.56936e+03   -9.53309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82644e+04    3.77690e+05    9.46542e+05   -5.81724e+04   -7.30213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10741e+04   -5.85935e+06    1.18370e+06   -4.67565e+06   -4.36966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.11188e+02    1.67725e+01    4.87608e-06

           Step           Time
       17095000    34190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19770e+04    5.96631e+04    4.07501e+04    3.74533e+03   -9.51098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84845e+04    3.78376e+05    9.50511e+05   -5.81864e+04   -7.30834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10583e+04   -5.86147e+06    1.17933e+06   -4.68214e+06   -4.36957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12065e+02   -2.11290e+02    7.35440e+01    4.85577e-06

           Step           Time
       17100000    34200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13988e+04    5.96260e+04    4.10370e+04    3.70149e+03   -9.41006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84462e+04    3.77125e+05    9.53393e+05   -5.81852e+04   -7.30998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12237e+04   -5.86162e+06    1.18270e+06   -4.67892e+06   -4.36958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12958e+02   -2.11281e+02    8.99528e+01    4.87908e-06

           Step           Time
       17105000    34210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16003e+04    6.03310e+04    4.10450e+04    3.63244e+03   -9.39804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83740e+04    3.77590e+05    9.51799e+05   -5.81284e+04   -7.31193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11816e+04   -5.86390e+06    1.18344e+06   -4.68046e+06   -4.36945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13154e+02   -2.10870e+02    1.31323e+01    4.87780e-06

           Step           Time
       17110000    34220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20947e+04    5.99185e+04    4.08441e+04    3.70898e+03   -9.46244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82605e+04    3.78379e+05    9.44837e+05   -5.81470e+04   -7.30151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07933e+04   -5.86028e+06    1.18040e+06   -4.67989e+06   -4.36932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12347e+02   -2.11004e+02   -3.69743e+01    4.96710e-06

           Step           Time
       17115000    34230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15053e+04    6.06176e+04    4.13559e+04    3.68947e+03   -9.56189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84797e+04    3.78372e+05    9.45768e+05   -5.81968e+04   -7.30032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11216e+04   -5.85717e+06    1.18496e+06   -4.67221e+06   -4.36924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13555e+02   -2.11365e+02    8.05223e+01    4.89557e-06

           Step           Time
       17120000    34240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17271e+04    5.92880e+04    4.10743e+04    3.55798e+03   -9.37258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84636e+04    3.77292e+05    9.46579e+05   -5.81034e+04   -7.30378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07956e+04   -5.86248e+06    1.18196e+06   -4.68052e+06   -4.36918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12761e+02   -2.10688e+02   -4.60926e+01    4.81494e-06

           Step           Time
       17125000    34250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18844e+04    5.98064e+04    4.11804e+04    3.65221e+03   -9.46185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81376e+04    3.77327e+05    9.47922e+05   -5.80790e+04   -7.30426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10662e+04   -5.86082e+06    1.17811e+06   -4.68271e+06   -4.36909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11743e+02   -2.10512e+02   -5.98891e+01    4.91078e-06

           Step           Time
       17130000    34260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20054e+04    6.06060e+04    4.14826e+04    3.75212e+03   -9.62207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84152e+04    3.76734e+05    9.47110e+05   -5.81392e+04   -7.29956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11265e+04   -5.85609e+06    1.18183e+06   -4.67426e+06   -4.36902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12728e+02   -2.10947e+02    7.41945e+00    4.86508e-06

           Step           Time
       17135000    34270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18260e+04    6.06909e+04    4.12502e+04    3.69604e+03   -9.47398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84225e+04    3.77247e+05    9.46993e+05   -5.82258e+04   -7.30060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12799e+04   -5.85689e+06    1.18224e+06   -4.67465e+06   -4.36899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12835e+02   -2.11575e+02    5.56089e+01    4.88912e-06

           Step           Time
       17140000    34280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14251e+04    6.01456e+04    4.12924e+04    3.73145e+03   -9.56875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81484e+04    3.77932e+05    9.49979e+05   -5.81581e+04   -7.30355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08446e+04   -5.85778e+06    1.18399e+06   -4.67379e+06   -4.36891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13297e+02   -2.11084e+02    6.54887e+01    4.86938e-06

           Step           Time
       17145000    34290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13908e+04    6.00151e+04    4.12484e+04    3.65487e+03   -9.56676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81408e+04    3.77202e+05    9.49324e+05   -5.80767e+04   -7.30676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11626e+04   -5.86226e+06    1.18246e+06   -4.67980e+06   -4.36881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.10494e+02   -2.51651e+01    4.96827e-06

           Step           Time
       17150000    34300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16698e+04    6.06720e+04    4.11916e+04    3.63908e+03   -9.50034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81558e+04    3.77603e+05    9.44328e+05   -5.81178e+04   -7.29809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07805e+04   -5.85766e+06    1.18027e+06   -4.67739e+06   -4.36865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12315e+02   -2.10792e+02   -3.39637e+01    4.93717e-06

           Step           Time
       17155000    34310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20273e+04    6.04721e+04    4.13778e+04    3.76332e+03   -9.43294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81726e+04    3.77459e+05    9.51290e+05   -5.81471e+04   -7.30940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09624e+04   -5.86146e+06    1.18235e+06   -4.67910e+06   -4.36858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.11005e+02    3.42289e+01    4.88940e-06

           Step           Time
       17160000    34320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22392e+04    6.01542e+04    4.09385e+04    3.75147e+03   -9.56352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80907e+04    3.77513e+05    9.48069e+05   -5.80611e+04   -7.30246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11798e+04   -5.85815e+06    1.18811e+06   -4.67004e+06   -4.36861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14389e+02   -2.10382e+02   -3.26691e+01    4.92989e-06

           Step           Time
       17165000    34330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18400e+04    6.01572e+04    4.08576e+04    3.53245e+03   -9.31476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82168e+04    3.76924e+05    9.47441e+05   -5.81525e+04   -7.30789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10623e+04   -5.86533e+06    1.18193e+06   -4.68340e+06   -4.36845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12752e+02   -2.11044e+02   -1.29217e+01    4.88084e-06

           Step           Time
       17170000    34340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18718e+04    6.03806e+04    4.09888e+04    3.75356e+03   -9.60101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81812e+04    3.76890e+05    9.45480e+05   -5.82103e+04   -7.29808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08588e+04   -5.85749e+06    1.18086e+06   -4.67663e+06   -4.36842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12469e+02   -2.11463e+02   -2.00643e+01    4.89630e-06

           Step           Time
       17175000    34350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16301e+04    6.05173e+04    4.11322e+04    3.64423e+03   -9.54769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82869e+04    3.77711e+05    9.46059e+05   -5.81405e+04   -7.30097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11401e+04   -5.85854e+06    1.18695e+06   -4.67159e+06   -4.36839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14083e+02   -2.10957e+02    1.09321e+01    4.86752e-06

           Step           Time
       17180000    34360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19711e+04    6.00585e+04    4.11566e+04    3.78904e+03   -9.51878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83063e+04    3.77676e+05    9.47040e+05   -5.81199e+04   -7.30449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09640e+04   -5.86116e+06    1.18277e+06   -4.67839e+06   -4.36824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.10808e+02   -3.27926e+01    4.74648e-06

           Step           Time
       17185000    34370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16650e+04    5.97082e+04    4.13576e+04    3.52517e+03   -9.58449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82867e+04    3.78188e+05    9.50494e+05   -5.81903e+04   -7.30713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11190e+04   -5.86056e+06    1.18454e+06   -4.67601e+06   -4.36818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.11318e+02    4.94720e+01    4.85052e-06

           Step           Time
       17190000    34380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17018e+04    6.01534e+04    4.10948e+04    3.64708e+03   -9.50247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84435e+04    3.77775e+05    9.49222e+05   -5.81574e+04   -7.31066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10354e+04   -5.86525e+06    1.18193e+06   -4.68332e+06   -4.36807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12753e+02   -2.11079e+02    3.62322e+01    4.88351e-06

           Step           Time
       17195000    34390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16827e+04    6.01549e+04    4.10551e+04    3.76289e+03   -9.73200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82500e+04    3.77785e+05    9.49368e+05   -5.81289e+04   -7.30882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09208e+04   -5.86370e+06    1.18392e+06   -4.67978e+06   -4.36803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13280e+02   -2.10873e+02   -1.93807e+01    4.81141e-06

           Step           Time
       17200000    34400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13714e+04    6.06769e+04    4.07490e+04    3.55165e+03   -9.45111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83441e+04    3.76912e+05    9.51885e+05   -5.81867e+04   -7.30946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11717e+04   -5.86243e+06    1.18419e+06   -4.67825e+06   -4.36789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13351e+02   -2.11292e+02    5.74946e+01    4.86406e-06

           Step           Time
       17205000    34410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19871e+04    6.04243e+04    4.09488e+04    3.81452e+03   -9.53024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82738e+04    3.77442e+05    9.46865e+05   -5.81483e+04   -7.30023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12680e+04   -5.85688e+06    1.18187e+06   -4.67501e+06   -4.36780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12738e+02   -2.11014e+02   -2.54172e+01    4.93775e-06

           Step           Time
       17210000    34420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18204e+04    6.03884e+04    4.07792e+04    3.66456e+03   -9.50921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82314e+04    3.77782e+05    9.46943e+05   -5.81913e+04   -7.29988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14446e+04   -5.85653e+06    1.18616e+06   -4.67037e+06   -4.36774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13872e+02   -2.11325e+02   -4.93464e+00    4.89986e-06

           Step           Time
       17215000    34430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10698e+04    5.95884e+04    4.13785e+04    3.68315e+03   -9.61256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85164e+04    3.77872e+05    9.47369e+05   -5.80689e+04   -7.29760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13402e+04   -5.85446e+06    1.18340e+06   -4.67106e+06   -4.36770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.10438e+02    2.13990e+01    4.85585e-06

           Step           Time
       17220000    34440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19141e+04    5.94846e+04    4.11177e+04    3.69979e+03   -9.52221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82083e+04    3.77309e+05    9.47753e+05   -5.81408e+04   -7.30474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11496e+04   -5.86176e+06    1.18347e+06   -4.67830e+06   -4.36757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13160e+02   -2.10959e+02   -1.13783e+01    4.82900e-06

Writing checkpoint, step 17223500 at Wed Sep 11 00:35:34 2024


           Step           Time
       17225000    34450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16040e+04    5.99143e+04    4.10504e+04    3.71050e+03   -9.43827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85512e+04    3.78034e+05    9.49875e+05   -5.81178e+04   -7.30787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12331e+04   -5.86145e+06    1.18295e+06   -4.67850e+06   -4.36747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.10792e+02    5.02427e+01    4.92077e-06

           Step           Time
       17230000    34460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15982e+04    5.97734e+04    4.12310e+04    3.60680e+03   -9.60041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82407e+04    3.78351e+05    9.53911e+05   -5.81635e+04   -7.31319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10679e+04   -5.86317e+06    1.18559e+06   -4.67758e+06   -4.36746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13722e+02   -2.11123e+02    8.17154e+01    4.89083e-06

           Step           Time
       17235000    34470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19696e+04    5.98911e+04    4.09822e+04    3.84601e+03   -9.63847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83150e+04    3.77533e+05    9.46224e+05   -5.81527e+04   -7.30362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10172e+04   -5.86163e+06    1.18131e+06   -4.68032e+06   -4.36723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12589e+02   -2.11046e+02   -4.35970e+01    4.90820e-06

           Step           Time
       17240000    34480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15174e+04    6.01017e+04    4.13170e+04    3.66958e+03   -9.85042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84028e+04    3.77735e+05    9.44545e+05   -5.81867e+04   -7.30114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12086e+04   -5.86068e+06    1.18052e+06   -4.68016e+06   -4.36724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12380e+02   -2.11292e+02    4.14019e+00    4.80650e-06

           Step           Time
       17245000    34490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19006e+04    6.05127e+04    4.13891e+04    3.63150e+03   -9.72063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85351e+04    3.78320e+05    9.48752e+05   -5.81823e+04   -7.30363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11460e+04   -5.85735e+06    1.18704e+06   -4.67032e+06   -4.36704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14105e+02   -2.11260e+02    4.78196e+01    5.01227e-06

           Step           Time
       17250000    34500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17504e+04    6.02436e+04    4.12555e+04    3.65229e+03   -9.59163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82382e+04    3.77703e+05    9.47148e+05   -5.81675e+04   -7.30399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10388e+04   -5.86072e+06    1.18145e+06   -4.67927e+06   -4.36699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12626e+02   -2.11153e+02    5.85323e+00    4.85731e-06

           Step           Time
       17255000    34510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13508e+04    5.97970e+04    4.08850e+04    3.63219e+03   -9.62355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84822e+04    3.78217e+05    9.48431e+05   -5.81817e+04   -7.30191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11376e+04   -5.85778e+06    1.18295e+06   -4.67483e+06   -4.36707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.11256e+02    4.66781e+01    4.87586e-06

           Step           Time
       17260000    34520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13944e+04    6.04391e+04    4.13940e+04    3.54262e+03   -9.77370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80544e+04    3.78241e+05    9.46423e+05   -5.82705e+04   -7.30328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09606e+04   -5.86087e+06    1.17861e+06   -4.68226e+06   -4.36686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11876e+02   -2.11900e+02   -2.18786e+00    4.81851e-06

           Step           Time
       17265000    34530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14453e+04    6.01851e+04    4.09721e+04    3.57724e+03   -9.42454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79866e+04    3.78637e+05    9.46620e+05   -5.81454e+04   -7.29894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13393e+04   -5.85575e+06    1.18120e+06   -4.67455e+06   -4.36679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12559e+02   -2.10993e+02   -8.61679e+00    4.92955e-06

           Step           Time
       17270000    34540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15103e+04    6.02565e+04    4.10548e+04    3.72155e+03   -9.55061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84226e+04    3.77915e+05    9.47513e+05   -5.80601e+04   -7.30365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12829e+04   -5.85958e+06    1.18338e+06   -4.67620e+06   -4.36675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.10374e+02    1.81035e+01    4.93281e-06

           Step           Time
       17275000    34550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18143e+04    5.97820e+04    4.10934e+04    3.83325e+03   -9.55235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81976e+04    3.78772e+05    9.52644e+05   -5.81056e+04   -7.30929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11675e+04   -5.85965e+06    1.18280e+06   -4.67685e+06   -4.36664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.10704e+02    3.25964e+01    5.04623e-06

           Step           Time
       17280000    34560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17919e+04    5.98700e+04    4.11526e+04    3.78533e+03   -9.68310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83709e+04    3.77867e+05    9.45567e+05   -5.81987e+04   -7.30132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07080e+04   -5.86009e+06    1.18412e+06   -4.67597e+06   -4.36657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13334e+02   -2.11379e+02   -1.84707e+01    4.91601e-06

           Step           Time
       17285000    34570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22027e+04    6.05960e+04    4.09321e+04    3.70449e+03   -9.46641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81598e+04    3.77129e+05    9.45432e+05   -5.80954e+04   -7.29717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08977e+04   -5.85567e+06    1.18188e+06   -4.67380e+06   -4.36644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.10630e+02   -1.86775e+01    4.91009e-06

           Step           Time
       17290000    34580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15186e+04    6.08118e+04    4.12289e+04    3.77047e+03   -9.50482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81390e+04    3.77441e+05    9.49237e+05   -5.81907e+04   -7.30335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10327e+04   -5.85787e+06    1.18295e+06   -4.67491e+06   -4.36635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.11321e+02    3.30330e+01    4.82878e-06

           Step           Time
       17295000    34590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17711e+04    6.01359e+04    4.12567e+04    3.50282e+03   -9.54240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81694e+04    3.77779e+05    9.46737e+05   -5.80694e+04   -7.30155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12786e+04   -5.85853e+06    1.18204e+06   -4.67649e+06   -4.36629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12783e+02   -2.10442e+02   -4.90647e+01    4.90684e-06

           Step           Time
       17300000    34600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19735e+04    6.04642e+04    4.09499e+04    3.60720e+03   -9.55485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80468e+04    3.77127e+05    9.52043e+05   -5.81866e+04   -7.31109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10208e+04   -5.86360e+06    1.18443e+06   -4.67917e+06   -4.36619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13414e+02   -2.11291e+02    7.89827e+00    4.89528e-06

           Step           Time
       17305000    34610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16458e+04    6.03479e+04    4.12701e+04    3.76661e+03   -9.61349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81366e+04    3.77836e+05    9.45694e+05   -5.81572e+04   -7.30001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12202e+04   -5.85786e+06    1.18263e+06   -4.67524e+06   -4.36616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.11078e+02   -4.58438e+01    4.80722e-06

           Step           Time
       17310000    34620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15688e+04    6.01470e+04    4.13993e+04    3.63949e+03   -9.48691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85027e+04    3.77355e+05    9.49040e+05   -5.81159e+04   -7.30359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11446e+04   -5.85839e+06    1.18254e+06   -4.67585e+06   -4.36606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.10779e+02    5.67470e+00    4.79718e-06

           Step           Time
       17315000    34630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23131e+04    6.05407e+04    4.09706e+04    3.75626e+03   -9.60140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81730e+04    3.76344e+05    9.49574e+05   -5.80539e+04   -7.30425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11717e+04   -5.85906e+06    1.18549e+06   -4.67357e+06   -4.36602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13695e+02   -2.10330e+02   -5.11373e+01    4.81110e-06

           Step           Time
       17320000    34640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18939e+04    5.99430e+04    4.09935e+04    3.59664e+03   -9.55643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83896e+04    3.77725e+05    9.49456e+05   -5.80937e+04   -7.30612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10889e+04   -5.86068e+06    1.18214e+06   -4.67854e+06   -4.36590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12810e+02   -2.10618e+02    1.21179e+01    4.87621e-06

           Step           Time
       17325000    34650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17950e+04    6.05212e+04    4.09054e+04    3.65606e+03   -9.62878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80740e+04    3.78162e+05    9.47307e+05   -5.80797e+04   -7.30122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11239e+04   -5.85738e+06    1.18318e+06   -4.67420e+06   -4.36579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13086e+02   -2.10516e+02   -9.65306e+00    4.91173e-06

           Step           Time
       17330000    34660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16077e+04    6.05651e+04    4.13563e+04    3.77097e+03   -9.64392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84512e+04    3.77983e+05    9.45525e+05   -5.81205e+04   -7.29681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09802e+04   -5.85433e+06    1.18577e+06   -4.66856e+06   -4.36577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13769e+02   -2.10812e+02    2.54617e+00    4.82174e-06

           Step           Time
       17335000    34670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14819e+04    6.02334e+04    4.09916e+04    3.85328e+03   -9.57305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82965e+04    3.77966e+05    9.44894e+05   -5.81607e+04   -7.29978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10406e+04   -5.85875e+06    1.18287e+06   -4.67588e+06   -4.36568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.11103e+02   -2.41734e+01    4.84912e-06

           Step           Time
       17340000    34680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16816e+04    5.98840e+04    4.12201e+04    3.68714e+03   -9.51776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82979e+04    3.77771e+05    9.47905e+05   -5.81217e+04   -7.30619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10582e+04   -5.86232e+06    1.18447e+06   -4.67785e+06   -4.36565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.10821e+02   -4.83257e+01    4.80219e-06

           Step           Time
       17345000    34690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14073e+04    6.03023e+04    4.10964e+04    3.66081e+03   -9.51983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83043e+04    3.77440e+05    9.46516e+05   -5.81822e+04   -7.30541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11887e+04   -5.86320e+06    1.18329e+06   -4.67990e+06   -4.36559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13114e+02   -2.11259e+02   -2.17654e+00    4.82436e-06

           Step           Time
       17350000    34700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20783e+04    5.98845e+04    4.07861e+04    3.62661e+03   -9.56691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80775e+04    3.75736e+05    9.49405e+05   -5.81964e+04   -7.30723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07894e+04   -5.86461e+06    1.17906e+06   -4.68555e+06   -4.36544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11995e+02   -2.11362e+02   -1.23233e+01    4.75160e-06

           Step           Time
       17355000    34710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19609e+04    5.95598e+04    4.15666e+04    3.66983e+03   -9.46130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83159e+04    3.77343e+05    9.47663e+05   -5.81471e+04   -7.30479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08770e+04   -5.86145e+06    1.18381e+06   -4.67763e+06   -4.36533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.11005e+02   -2.08461e+01    4.85437e-06

           Step           Time
       17360000    34720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15997e+04    5.97274e+04    4.11051e+04    3.58311e+03   -9.50695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83992e+04    3.77612e+05    9.48463e+05   -5.81076e+04   -7.30529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10474e+04   -5.86137e+06    1.18334e+06   -4.67803e+06   -4.36527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.10718e+02    1.37079e+01    4.79421e-06

           Step           Time
       17365000    34730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19775e+04    6.04454e+04    4.08035e+04    3.65363e+03   -9.26840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83656e+04    3.77512e+05    9.47548e+05   -5.81945e+04   -7.30193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09769e+04   -5.85811e+06    1.18460e+06   -4.67351e+06   -4.36509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13460e+02   -2.11348e+02    2.46407e+01    4.77653e-06

           Step           Time
       17370000    34740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20122e+04    5.98805e+04    4.11307e+04    3.76981e+03   -9.34725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81789e+04    3.77517e+05    9.46236e+05   -5.80825e+04   -7.30200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07856e+04   -5.85992e+06    1.18429e+06   -4.67564e+06   -4.36511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.10537e+02   -6.00890e+01    4.85763e-06

           Step           Time
       17375000    34750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16770e+04    6.07439e+04    4.12929e+04    3.73408e+03   -9.55300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83744e+04    3.77948e+05    9.50203e+05   -5.81909e+04   -7.30490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09974e+04   -5.85767e+06    1.18472e+06   -4.67296e+06   -4.36497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13491e+02   -2.11322e+02    5.40638e+01    4.91579e-06

           Step           Time
       17380000    34760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17875e+04    5.97485e+04    4.14933e+04    3.78734e+03   -9.50631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84730e+04    3.77607e+05    9.45742e+05   -5.82059e+04   -7.30053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12888e+04   -5.85831e+06    1.18586e+06   -4.67246e+06   -4.36498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13792e+02   -2.11431e+02    2.92305e+01    4.86565e-06

           Step           Time
       17385000    34770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17778e+04    5.98752e+04    4.11205e+04    3.69129e+03   -9.41624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82577e+04    3.78731e+05    9.45378e+05   -5.80782e+04   -7.30194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11455e+04   -5.85946e+06    1.17971e+06   -4.67974e+06   -4.36485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12167e+02   -2.10505e+02   -4.70242e+01    4.79672e-06

           Step           Time
       17390000    34780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21181e+04    6.00346e+04    4.15232e+04    3.75133e+03   -9.55064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82253e+04    3.76452e+05    9.49118e+05   -5.81540e+04   -7.30490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11138e+04   -5.86027e+06    1.18179e+06   -4.67847e+06   -4.36485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.11055e+02    4.64807e-01    4.81196e-06

Writing checkpoint, step 17392200 at Wed Sep 11 00:50:33 2024


           Step           Time
       17395000    34790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12230e+04    5.98051e+04    4.10723e+04    3.66977e+03   -9.48290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85337e+04    3.77701e+05    9.50405e+05   -5.82131e+04   -7.30913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11442e+04   -5.86328e+06    1.18234e+06   -4.68094e+06   -4.36482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12861e+02   -2.11483e+02    5.54863e+01    4.81975e-06

           Step           Time
       17400000    34800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16296e+04    6.01109e+04    4.13628e+04    3.66144e+03   -9.64289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84111e+04    3.77282e+05    9.50287e+05   -5.81590e+04   -7.30768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09304e+04   -5.86181e+06    1.18520e+06   -4.67661e+06   -4.36469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13619e+02   -2.11091e+02    2.36235e+01    4.84834e-06

           Step           Time
       17405000    34810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12401e+04    6.01539e+04    4.12392e+04    3.71050e+03   -9.57900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82448e+04    3.76890e+05    9.47372e+05   -5.81192e+04   -7.30485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08975e+04   -5.86280e+06    1.18292e+06   -4.67988e+06   -4.36466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.10803e+02   -3.77684e+01    4.78293e-06

           Step           Time
       17410000    34820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19633e+04    6.02799e+04    4.09643e+04    3.58020e+03   -9.59703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82566e+04    3.76961e+05    9.45682e+05   -5.81321e+04   -7.29836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09123e+04   -5.85749e+06    1.18167e+06   -4.67582e+06   -4.36449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12684e+02   -2.10896e+02    4.04150e+00    4.89096e-06

           Step           Time
       17415000    34830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15151e+04    6.04061e+04    4.14724e+04    3.74401e+03   -9.53902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82876e+04    3.77669e+05    9.45942e+05   -5.81636e+04   -7.30174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10580e+04   -5.85935e+06    1.18044e+06   -4.67891e+06   -4.36444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12360e+02   -2.11125e+02   -2.27652e+01    4.80871e-06

           Step           Time
       17420000    34840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18049e+04    5.96367e+04    4.11299e+04    3.63362e+03   -9.42020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84550e+04    3.77017e+05    9.44245e+05   -5.81117e+04   -7.29815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10395e+04   -5.85872e+06    1.18223e+06   -4.67648e+06   -4.36437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.10748e+02   -2.71293e+01    4.83983e-06

           Step           Time
       17425000    34850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15035e+04    5.98190e+04    4.12896e+04    3.75853e+03   -9.58342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82929e+04    3.78402e+05    9.45780e+05   -5.81314e+04   -7.30757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12683e+04   -5.86517e+06    1.18344e+06   -4.68173e+06   -4.36428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.10891e+02   -3.64943e+01    4.81161e-06

           Step           Time
       17430000    34860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14183e+04    6.01512e+04    4.12405e+04    3.60616e+03   -9.40788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83093e+04    3.78473e+05    9.46969e+05   -5.81567e+04   -7.30386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09809e+04   -5.86027e+06    1.18231e+06   -4.67796e+06   -4.36412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12854e+02   -2.11074e+02    4.54927e+00    4.86690e-06

           Step           Time
       17435000    34870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17347e+04    6.04230e+04    4.09114e+04    3.60342e+03   -9.43189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81564e+04    3.77517e+05    9.44765e+05   -5.81160e+04   -7.30104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11431e+04   -5.86034e+06    1.18503e+06   -4.67531e+06   -4.36408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13573e+02   -2.10779e+02   -6.58648e+01    4.92214e-06

           Step           Time
       17440000    34880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14543e+04    5.99334e+04    4.11674e+04    3.66619e+03   -9.43302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84844e+04    3.77576e+05    9.48172e+05   -5.81833e+04   -7.30735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11050e+04   -5.86341e+06    1.18410e+06   -4.67931e+06   -4.36404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13328e+02   -2.11267e+02    5.60322e+00    4.82522e-06

           Step           Time
       17445000    34890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19826e+04    6.00607e+04    4.11860e+04    3.59137e+03   -9.31950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84042e+04    3.77179e+05    9.44634e+05   -5.81401e+04   -7.29936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09961e+04   -5.85879e+06    1.18394e+06   -4.67484e+06   -4.36392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13286e+02   -2.10954e+02   -3.15047e+01    4.88450e-06

           Step           Time
       17450000    34900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16369e+04    6.02094e+04    4.11103e+04    3.66472e+03   -9.47784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81506e+04    3.76829e+05    9.49634e+05   -5.81896e+04   -7.30806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09914e+04   -5.86350e+06    1.17804e+06   -4.68546e+06   -4.36380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11724e+02   -2.11313e+02    2.64989e+01    4.81838e-06

           Step           Time
       17455000    34910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12676e+04    5.99065e+04    4.12285e+04    3.74480e+03   -9.49686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83343e+04    3.77947e+05    9.48117e+05   -5.81985e+04   -7.31017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09939e+04   -5.86633e+06    1.18260e+06   -4.68373e+06   -4.36377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.11377e+02   -1.01340e+01    4.71513e-06

           Step           Time
       17460000    34920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19472e+04    5.99965e+04    4.11321e+04    3.66405e+03   -9.46951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82827e+04    3.77506e+05    9.46850e+05   -5.81469e+04   -7.29974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13735e+04   -5.85661e+06    1.18234e+06   -4.67427e+06   -4.36373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12862e+02   -2.11003e+02    2.23955e+01    4.78040e-06

           Step           Time
       17465000    34930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13173e+04    6.02485e+04    4.11802e+04    3.74394e+03   -9.56141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85933e+04    3.77698e+05    9.49596e+05   -5.81165e+04   -7.30803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13069e+04   -5.86203e+06    1.18278e+06   -4.67925e+06   -4.36365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.10783e+02    5.02801e+01    4.91477e-06

           Step           Time
       17470000    34940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17807e+04    5.98050e+04    4.09725e+04    3.74438e+03   -9.60498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84626e+04    3.78164e+05    9.50471e+05   -5.81868e+04   -7.31173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08504e+04   -5.86527e+06    1.18517e+06   -4.68010e+06   -4.36353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13610e+02   -2.11292e+02    5.17460e+01    4.80097e-06

           Step           Time
       17475000    34950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14251e+04    5.97039e+04    4.12253e+04    3.71460e+03   -9.61763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83248e+04    3.77613e+05    9.55278e+05   -5.81273e+04   -7.31676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11972e+04   -5.86602e+06    1.18006e+06   -4.68596e+06   -4.36350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12258e+02   -2.10861e+02    7.49570e+01    4.79978e-06

           Step           Time
       17480000    34960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15983e+04    6.06020e+04    4.12631e+04    3.78945e+03   -9.58902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83195e+04    3.77218e+05    9.47879e+05   -5.81782e+04   -7.30449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11335e+04   -5.86045e+06    1.18504e+06   -4.67542e+06   -4.36340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13576e+02   -2.11230e+02    1.50273e+00    4.76609e-06

           Step           Time
       17485000    34970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15401e+04    6.02750e+04    4.14714e+04    3.61419e+03   -9.76280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82732e+04    3.78204e+05    9.50726e+05   -5.81248e+04   -7.30804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11453e+04   -5.86068e+06    1.18392e+06   -4.67676e+06   -4.36342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13280e+02   -2.10843e+02    3.06868e+01    4.86438e-06

           Step           Time
       17490000    34980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18779e+04    6.05677e+04    4.14885e+04    3.71886e+03   -9.57270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82308e+04    3.77793e+05    9.51698e+05   -5.81729e+04   -7.30948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10368e+04   -5.86082e+06    1.18100e+06   -4.67981e+06   -4.36318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12508e+02   -2.11192e+02    3.00945e+01    4.83279e-06

           Step           Time
       17495000    34990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15170e+04    5.93788e+04    4.11175e+04    3.86938e+03   -9.58118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83183e+04    3.79072e+05    9.49934e+05   -5.82532e+04   -7.31516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12912e+04   -5.86850e+06    1.18241e+06   -4.68608e+06   -4.36316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12881e+02   -2.11774e+02    4.33288e+01    4.80957e-06

           Step           Time
       17500000    35000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16661e+04    5.96903e+04    4.10943e+04    3.67939e+03   -9.53992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84268e+04    3.78675e+05    9.49097e+05   -5.81555e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10748e+04   -5.85799e+06    1.18036e+06   -4.67764e+06   -4.36303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12337e+02   -2.11066e+02    6.52089e+01    4.83045e-06

           Step           Time
       17505000    35010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19232e+04    5.97865e+04    4.14963e+04    3.71214e+03   -9.63704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80567e+04    3.78625e+05    9.46313e+05   -5.80549e+04   -7.30154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10471e+04   -5.85827e+06    1.18098e+06   -4.67729e+06   -4.36300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12503e+02   -2.10337e+02   -8.15162e+01    4.87983e-06

           Step           Time
       17510000    35020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17432e+04    6.03280e+04    4.13389e+04    3.68505e+03   -9.48533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82814e+04    3.77433e+05    9.48199e+05   -5.81308e+04   -7.30372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11494e+04   -5.85918e+06    1.18558e+06   -4.67360e+06   -4.36290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13719e+02   -2.10887e+02    2.76984e+01    4.76028e-06

           Step           Time
       17515000    35030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15793e+04    6.05539e+04    4.11906e+04    3.74537e+03   -9.67649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82240e+04    3.77900e+05    9.48492e+05   -5.81642e+04   -7.30508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09934e+04   -5.86024e+06    1.18351e+06   -4.67673e+06   -4.36280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13172e+02   -2.11129e+02    5.35251e+00    4.72266e-06

           Step           Time
       17520000    35040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15225e+04    6.00808e+04    4.14057e+04    3.63390e+03   -9.50046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84142e+04    3.78131e+05    9.48857e+05   -5.81614e+04   -7.30406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13900e+04   -5.85828e+06    1.18437e+06   -4.67391e+06   -4.36271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13400e+02   -2.11108e+02    4.26448e+01    4.82274e-06

           Step           Time
       17525000    35050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16394e+04    6.03570e+04    4.16364e+04    3.79275e+03   -9.60473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83802e+04    3.78007e+05    9.47482e+05   -5.81263e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10830e+04   -5.85894e+06    1.18440e+06   -4.67453e+06   -4.36260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13408e+02   -2.10854e+02    6.58268e+00    4.74709e-06

           Step           Time
       17530000    35060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17073e+04    5.99406e+04    4.12776e+04    3.88129e+03   -9.60253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82079e+04    3.78016e+05    9.51543e+05   -5.80998e+04   -7.31223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08814e+04   -5.86448e+06    1.18358e+06   -4.68090e+06   -4.36256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.10662e+02    7.56404e+00    4.80825e-06

           Step           Time
       17535000    35070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15140e+04    6.01670e+04    4.13422e+04    3.66873e+03   -9.70092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83122e+04    3.77597e+05    9.45722e+05   -5.81181e+04   -7.30365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12266e+04   -5.86191e+06    1.18432e+06   -4.67760e+06   -4.36248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13386e+02   -2.10794e+02   -1.27238e+01    4.81148e-06

           Step           Time
       17540000    35080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18256e+04    6.00961e+04    4.15368e+04    3.78206e+03   -9.56513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81336e+04    3.77722e+05    9.50334e+05   -5.80547e+04   -7.30376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12794e+04   -5.85667e+06    1.18420e+06   -4.67247e+06   -4.36244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13353e+02   -2.10335e+02   -1.08875e+00    4.85164e-06

           Step           Time
       17545000    35090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15712e+04    6.07243e+04    4.10203e+04    3.67766e+03   -9.62937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84442e+04    3.78804e+05    9.47376e+05   -5.81323e+04   -7.30688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12064e+04   -5.86182e+06    1.18595e+06   -4.67587e+06   -4.36229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13817e+02   -2.10897e+02    2.80637e+00    4.82910e-06

           Step           Time
       17550000    35100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18274e+04    6.03047e+04    4.10710e+04    3.53699e+03   -9.66187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80022e+04    3.78048e+05    9.49964e+05   -5.82300e+04   -7.31130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08125e+04   -5.86563e+06    1.18163e+06   -4.68399e+06   -4.36220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12675e+02   -2.11606e+02   -2.58975e+00    4.86020e-06

           Step           Time
       17555000    35110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20082e+04    5.99817e+04    4.09402e+04    3.72216e+03   -9.41798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82696e+04    3.78608e+05    9.48986e+05   -5.81457e+04   -7.30730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10466e+04   -5.86131e+06    1.18310e+06   -4.67820e+06   -4.36213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13064e+02   -2.10994e+02    2.68904e+01    4.88633e-06

           Step           Time
       17560000    35120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16946e+04    6.03408e+04    4.11914e+04    3.56774e+03   -9.50429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83479e+04    3.78323e+05    9.47444e+05   -5.81681e+04   -7.30338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11557e+04   -5.85899e+06    1.18514e+06   -4.67385e+06   -4.36211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13604e+02   -2.11157e+02    8.27662e+00    4.85787e-06

Writing checkpoint, step 17561100 at Wed Sep 11 01:05:33 2024


           Step           Time
       17565000    35130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17679e+04    6.01053e+04    4.10643e+04    3.60312e+03   -9.52613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82055e+04    3.78663e+05    9.45329e+05   -5.81120e+04   -7.29961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11252e+04   -5.85738e+06    1.18251e+06   -4.67488e+06   -4.36200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.10750e+02   -2.51848e+00    4.72226e-06

           Step           Time
       17570000    35140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18937e+04    6.01004e+04    4.12070e+04    3.60501e+03   -9.49952e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80898e+04    3.79103e+05    9.45198e+05   -5.81019e+04   -7.30120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10787e+04   -5.85853e+06    1.18274e+06   -4.67579e+06   -4.36192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12967e+02   -2.10677e+02   -3.73182e+01    4.79995e-06

           Step           Time
       17575000    35150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15426e+04    6.00357e+04    4.07026e+04    3.53464e+03   -9.69628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81827e+04    3.78905e+05    9.47055e+05   -5.80849e+04   -7.30756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11241e+04   -5.86426e+06    1.18431e+06   -4.67996e+06   -4.36182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13382e+02   -2.10554e+02   -5.50465e+01    4.87594e-06

           Step           Time
       17580000    35160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16139e+04    5.99541e+04    4.08949e+04    3.75641e+03   -9.42492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83154e+04    3.79257e+05    9.48076e+05   -5.81542e+04   -7.30639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11321e+04   -5.86096e+06    1.18208e+06   -4.67888e+06   -4.36176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12793e+02   -2.11056e+02    1.41433e+01    4.79016e-06

           Step           Time
       17585000    35170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16296e+04    6.02743e+04    4.12772e+04    3.71812e+03   -9.56117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83664e+04    3.78119e+05    9.47442e+05   -5.80847e+04   -7.30502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10517e+04   -5.86079e+06    1.18508e+06   -4.67572e+06   -4.36174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13586e+02   -2.10553e+02   -3.89182e+01    4.80032e-06

           Step           Time
       17590000    35180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16041e+04    6.04348e+04    4.08056e+04    3.51203e+03   -9.53324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81840e+04    3.78712e+05    9.49720e+05   -5.81625e+04   -7.30822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10447e+04   -5.86190e+06    1.18376e+06   -4.67814e+06   -4.36160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.11116e+02    1.53684e+01    4.81755e-06

           Step           Time
       17595000    35190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17321e+04    6.03954e+04    4.09562e+04    3.71006e+03   -9.52195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81592e+04    3.78667e+05    9.48691e+05   -5.81791e+04   -7.30401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11937e+04   -5.85820e+06    1.18209e+06   -4.67612e+06   -4.36148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.11237e+02    2.43073e+01    4.77215e-06

           Step           Time
       17600000    35200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09885e+04    5.98545e+04    4.11183e+04    3.79061e+03   -9.70159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82346e+04    3.78263e+05    9.48236e+05   -5.81685e+04   -7.30974e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10336e+04   -5.86609e+06    1.18269e+06   -4.68340e+06   -4.36155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.11160e+02   -9.26172e+00    4.74184e-06

           Step           Time
       17605000    35210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14870e+04    5.93214e+04    4.10585e+04    3.66122e+03   -9.42025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84151e+04    3.78464e+05    9.46683e+05   -5.80443e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09760e+04   -5.86243e+06    1.18448e+06   -4.67795e+06   -4.36145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.10260e+02   -3.29873e+01    4.74288e-06

           Step           Time
       17610000    35220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11485e+04    6.06823e+04    4.11923e+04    3.67997e+03   -9.65164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83140e+04    3.77099e+05    9.46436e+05   -5.81895e+04   -7.30666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08136e+04   -5.86513e+06    1.17989e+06   -4.68524e+06   -4.36129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12214e+02   -2.11312e+02   -1.14670e+01    4.70482e-06

           Step           Time
       17615000    35230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11513e+04    5.96776e+04    4.10045e+04    3.68924e+03   -9.57340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81670e+04    3.78545e+05    9.45447e+05   -5.82169e+04   -7.30262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06086e+04   -5.86212e+06    1.18226e+06   -4.67986e+06   -4.36129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12841e+02   -2.11511e+02   -6.02784e+00    4.86062e-06

           Step           Time
       17620000    35240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15015e+04    5.95128e+04    4.14439e+04    3.73028e+03   -9.40679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82479e+04    3.77930e+05    9.51798e+05   -5.81505e+04   -7.30992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12879e+04   -5.86202e+06    1.18103e+06   -4.68099e+06   -4.36119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12516e+02   -2.11029e+02    3.38549e+01    4.71756e-06

           Step           Time
       17625000    35250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17124e+04    6.07485e+04    4.11229e+04    3.69569e+03   -9.49091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81451e+04    3.78156e+05    9.42104e+05   -5.81561e+04   -7.29823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10503e+04   -5.85914e+06    1.18666e+06   -4.67248e+06   -4.36110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14005e+02   -2.11070e+02   -6.72961e+01    4.81337e-06

           Step           Time
       17630000    35260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13153e+04    5.97014e+04    4.11290e+04    3.72336e+03   -9.50733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81620e+04    3.77937e+05    9.47309e+05   -5.80902e+04   -7.30512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12390e+04   -5.86220e+06    1.17942e+06   -4.68278e+06   -4.36103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12089e+02   -2.10592e+02   -3.83054e+01    4.77100e-06

           Step           Time
       17635000    35270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17459e+04    6.03250e+04    4.11305e+04    3.69248e+03   -9.60790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80555e+04    3.78422e+05    9.54004e+05   -5.82499e+04   -7.31413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09770e+04   -5.86363e+06    1.17951e+06   -4.68412e+06   -4.36089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12114e+02   -2.11750e+02    8.71323e+01    4.71260e-06

           Step           Time
       17640000    35280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17232e+04    5.94921e+04    4.10940e+04    3.68581e+03   -9.63286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82490e+04    3.78652e+05    9.48801e+05   -5.80698e+04   -7.30645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13592e+04   -5.86109e+06    1.18302e+06   -4.67807e+06   -4.36083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.10445e+02   -7.44273e+00    4.79524e-06

           Step           Time
       17645000    35290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13247e+04    6.03211e+04    4.12152e+04    3.63809e+03   -9.66158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83997e+04    3.78864e+05    9.51402e+05   -5.80817e+04   -7.30896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11032e+04   -5.86044e+06    1.18482e+06   -4.67562e+06   -4.36079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13518e+02   -2.10531e+02    6.57245e+01    4.90945e-06

           Step           Time
       17650000    35300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16555e+04    6.04150e+04    4.11227e+04    3.78864e+03   -9.55342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85011e+04    3.78530e+05    9.48541e+05   -5.80878e+04   -7.30150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11162e+04   -5.85547e+06    1.18435e+06   -4.67112e+06   -4.36062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13395e+02   -2.10575e+02    4.35684e+01    4.77457e-06

           Step           Time
       17655000    35310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15901e+04    6.04345e+04    4.08955e+04    3.65055e+03   -9.67359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82113e+04    3.77824e+05    9.46232e+05   -5.82087e+04   -7.30188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08726e+04   -5.86005e+06    1.18150e+06   -4.67855e+06   -4.36055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12641e+02   -2.11451e+02    2.21822e+01    4.72037e-06

           Step           Time
       17660000    35320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17309e+04    5.94869e+04    4.09793e+04    3.75072e+03   -9.50378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83026e+04    3.78823e+05    9.47843e+05   -5.81461e+04   -7.30667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09802e+04   -5.86243e+06    1.18313e+06   -4.67929e+06   -4.36054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13072e+02   -2.10997e+02    1.67615e+01    4.81611e-06

           Step           Time
       17665000    35330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16989e+04    6.02900e+04    4.10941e+04    3.64686e+03   -9.37203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81014e+04    3.78566e+05    9.46418e+05   -5.81790e+04   -7.30477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09261e+04   -5.86157e+06    1.17922e+06   -4.68235e+06   -4.36029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12037e+02   -2.11236e+02   -1.82800e+01    4.71014e-06

           Step           Time
       17670000    35340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14907e+04    5.99871e+04    4.09511e+04    3.50302e+03   -9.52393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82435e+04    3.78342e+05    9.49441e+05   -5.81819e+04   -7.30704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12085e+04   -5.86158e+06    1.17941e+06   -4.68217e+06   -4.36027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12087e+02   -2.11257e+02   -3.34194e+00    4.84731e-06

           Step           Time
       17675000    35350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21153e+04    6.00990e+04    4.09426e+04    3.75024e+03   -9.65400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83115e+04    3.78283e+05    9.47341e+05   -5.81557e+04   -7.30441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11722e+04   -5.86021e+06    1.18274e+06   -4.67747e+06   -4.36011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.11067e+02   -5.00691e+00    4.80519e-06

           Step           Time
       17680000    35360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15987e+04    6.02133e+04    4.10498e+04    3.52306e+03   -9.61202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81537e+04    3.78708e+05    9.48802e+05   -5.82051e+04   -7.30807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13279e+04   -5.86251e+06    1.18198e+06   -4.68053e+06   -4.36008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.11426e+02    3.05260e+01    4.62629e-06

           Step           Time
       17685000    35370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16644e+04    5.95471e+04    4.10724e+04    3.78392e+03   -9.41267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84070e+04    3.78887e+05    9.45636e+05   -5.81066e+04   -7.30124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09835e+04   -5.85877e+06    1.18356e+06   -4.67521e+06   -4.36007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13186e+02   -2.10711e+02   -3.27297e+01    4.82366e-06

           Step           Time
       17690000    35380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17945e+04    6.09129e+04    4.10346e+04    3.57288e+03   -9.56587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81842e+04    3.78780e+05    9.46874e+05   -5.81306e+04   -7.30387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12745e+04   -5.85914e+06    1.18668e+06   -4.67246e+06   -4.35998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14010e+02   -2.10885e+02    1.48033e+01    4.90047e-06

           Step           Time
       17695000    35390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17693e+04    5.99138e+04    4.11937e+04    3.62171e+03   -9.57711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81543e+04    3.78759e+05    9.43419e+05   -5.81208e+04   -7.29969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09429e+04   -5.85962e+06    1.17999e+06   -4.67963e+06   -4.35985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12239e+02   -2.10814e+02   -3.71652e+01    4.74357e-06

           Step           Time
       17700000    35400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14337e+04    6.02576e+04    4.13102e+04    3.65150e+03   -9.64218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85245e+04    3.78689e+05    9.45113e+05   -5.80712e+04   -7.29721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12762e+04   -5.85466e+06    1.18220e+06   -4.67246e+06   -4.35977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12826e+02   -2.10455e+02   -5.32179e+00    4.77557e-06

           Step           Time
       17705000    35410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16464e+04    6.09849e+04    4.12403e+04    3.72346e+03   -9.56521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82458e+04    3.78785e+05    9.47847e+05   -5.81986e+04   -7.30273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09214e+04   -5.85710e+06    1.18174e+06   -4.67536e+06   -4.35961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.11378e+02    4.67674e+01    4.79177e-06

           Step           Time
       17710000    35420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12913e+04    6.02072e+04    4.11908e+04    3.70566e+03   -9.47215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83299e+04    3.78359e+05    9.49436e+05   -5.81829e+04   -7.30367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10275e+04   -5.85778e+06    1.18334e+06   -4.67444e+06   -4.35960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.11264e+02    5.63123e+01    4.77230e-06

           Step           Time
       17715000    35430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11974e+04    5.98948e+04    4.10339e+04    3.62731e+03   -9.46198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81976e+04    3.78940e+05    9.46980e+05   -5.81133e+04   -7.30618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12663e+04   -5.86262e+06    1.18043e+06   -4.68219e+06   -4.35952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12357e+02   -2.10760e+02   -1.87551e+01    4.73231e-06

           Step           Time
       17720000    35440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20413e+04    6.00666e+04    4.10810e+04    3.68470e+03   -9.43685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81594e+04    3.78408e+05    9.48666e+05   -5.81917e+04   -7.30616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08598e+04   -5.86083e+06    1.18166e+06   -4.67917e+06   -4.35944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12682e+02   -2.11328e+02    3.65904e+00    4.78093e-06

           Step           Time
       17725000    35450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16054e+04    6.01873e+04    4.13056e+04    3.66159e+03   -9.65727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82602e+04    3.78793e+05    9.49945e+05   -5.81495e+04   -7.30636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15818e+04   -5.85883e+06    1.18476e+06   -4.67407e+06   -4.35938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13503e+02   -2.11022e+02    5.04782e+01    4.76077e-06

           Step           Time
       17730000    35460.00000

Writing checkpoint, step 17730000 at Wed Sep 11 01:20:33 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18831e+04    5.97040e+04    4.10049e+04    3.51762e+03   -9.64576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80813e+04    3.78434e+05    9.46917e+05   -5.81508e+04   -7.30497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11551e+04   -5.86207e+06    1.17938e+06   -4.68269e+06   -4.35932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12079e+02   -2.11032e+02   -1.96684e+01    4.77079e-06

           Step           Time
       17735000    35470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16188e+04    6.04324e+04    4.08758e+04    3.67758e+03   -9.65926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83211e+04    3.79090e+05    9.47734e+05   -5.81548e+04   -7.30342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11379e+04   -5.85834e+06    1.18160e+06   -4.67675e+06   -4.35914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12665e+02   -2.11061e+02    1.85647e+01    4.78540e-06

           Step           Time
       17740000    35480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19309e+04    6.00985e+04    4.12408e+04    3.68282e+03   -9.51968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82026e+04    3.78518e+05    9.42851e+05   -5.81326e+04   -7.29783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10587e+04   -5.85790e+06    1.18250e+06   -4.67540e+06   -4.35916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12905e+02   -2.10899e+02   -7.67197e+01    4.73122e-06

           Step           Time
       17745000    35490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20793e+04    6.03918e+04    4.12346e+04    3.93073e+03   -9.56214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82237e+04    3.77652e+05    9.42907e+05   -5.81054e+04   -7.29838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11621e+04   -5.85846e+06    1.18268e+06   -4.67578e+06   -4.35904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.10703e+02   -9.28263e+01    4.84272e-06

           Step           Time
       17750000    35500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21596e+04    5.99772e+04    4.11172e+04    3.85520e+03   -9.45647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83168e+04    3.77755e+05    9.51546e+05   -5.81383e+04   -7.30975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10343e+04   -5.86158e+06    1.18077e+06   -4.68082e+06   -4.35893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12446e+02   -2.10941e+02    3.45601e+01    4.76578e-06

           Step           Time
       17755000    35510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15776e+04    6.02562e+04    4.12990e+04    3.48851e+03   -9.56019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81397e+04    3.77053e+05    9.52101e+05   -5.81708e+04   -7.30754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09771e+04   -5.86038e+06    1.18219e+06   -4.67819e+06   -4.35893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12822e+02   -2.11177e+02    4.93529e+01    4.77012e-06

           Step           Time
       17760000    35520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15157e+04    6.06953e+04    4.11896e+04    3.74739e+03   -9.49504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81659e+04    3.78167e+05    9.49479e+05   -5.82363e+04   -7.30770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12528e+04   -5.86122e+06    1.18401e+06   -4.67721e+06   -4.35882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.11652e+02    5.17100e+01    4.83813e-06

           Step           Time
       17765000    35530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15724e+04    5.99132e+04    4.11612e+04    3.65244e+03   -9.49567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84924e+04    3.77695e+05    9.47108e+05   -5.81889e+04   -7.30473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10604e+04   -5.86176e+06    1.18270e+06   -4.67906e+06   -4.35878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.11308e+02    4.07066e+01    4.80869e-06

           Step           Time
       17770000    35540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18501e+04    6.04341e+04    4.09495e+04    3.56016e+03   -9.42766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82545e+04    3.77673e+05    9.47547e+05   -5.81382e+04   -7.30566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11852e+04   -5.86177e+06    1.18082e+06   -4.68095e+06   -4.35858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12459e+02   -2.10940e+02   -3.51633e+01    4.68642e-06

           Step           Time
       17775000    35550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14401e+04    5.94865e+04    4.09293e+04    3.56452e+03   -9.37771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83074e+04    3.77986e+05    9.49120e+05   -5.81379e+04   -7.30800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12802e+04   -5.86340e+06    1.18200e+06   -4.68140e+06   -4.35862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12771e+02   -2.10938e+02    1.92604e+01    4.90499e-06

           Step           Time
       17780000    35560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17502e+04    6.03967e+04    4.16560e+04    3.70855e+03   -9.50359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83487e+04    3.77684e+05    9.45139e+05   -5.81020e+04   -7.30124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10833e+04   -5.85908e+06    1.18445e+06   -4.67463e+06   -4.35854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13420e+02   -2.10678e+02   -1.35146e+01    4.74622e-06

           Step           Time
       17785000    35570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17406e+04    6.09518e+04    4.11489e+04    3.58110e+03   -9.59490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82108e+04    3.77096e+05    9.47290e+05   -5.82210e+04   -7.30485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08066e+04   -5.86184e+06    1.18325e+06   -4.67859e+06   -4.35846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13102e+02   -2.11541e+02    1.00629e+01    4.67879e-06

           Step           Time
       17790000    35580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14502e+04    6.06424e+04    4.07531e+04    3.57803e+03   -9.23505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80550e+04    3.77917e+05    9.51634e+05   -5.82210e+04   -7.30994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10787e+04   -5.86228e+06    1.18477e+06   -4.67752e+06   -4.35841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13504e+02   -2.11541e+02    8.17251e+01    4.71043e-06

           Step           Time
       17795000    35590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20647e+04    6.04382e+04    4.10203e+04    3.51450e+03   -9.50085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80136e+04    3.76800e+05    9.46613e+05   -5.81071e+04   -7.30305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12117e+04   -5.86098e+06    1.18465e+06   -4.67634e+06   -4.35829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13472e+02   -2.10715e+02   -3.34557e+01    4.77528e-06

           Step           Time
       17800000    35600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12591e+04    6.00468e+04    4.10448e+04    3.88646e+03   -9.59593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83815e+04    3.78054e+05    9.47120e+05   -5.81077e+04   -7.30407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10370e+04   -5.86094e+06    1.18047e+06   -4.68047e+06   -4.35821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12367e+02   -2.10719e+02   -6.48475e+00    4.71191e-06

           Step           Time
       17805000    35610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18405e+04    5.95698e+04    4.09626e+04    3.61956e+03   -9.53933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82086e+04    3.78181e+05    9.48788e+05   -5.81459e+04   -7.30707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10223e+04   -5.86256e+06    1.18488e+06   -4.67768e+06   -4.35818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13535e+02   -2.10996e+02    8.80887e+00    4.81193e-06

           Step           Time
       17810000    35620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11604e+04    5.96330e+04    4.10527e+04    3.74361e+03   -9.46582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80698e+04    3.78024e+05    9.43064e+05   -5.81112e+04   -7.29970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12483e+04   -5.86128e+06    1.18237e+06   -4.67891e+06   -4.35806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12871e+02   -2.10744e+02   -6.06610e+01    4.72798e-06

           Step           Time
       17815000    35630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15367e+04    6.00504e+04    4.14114e+04    3.70249e+03   -9.53248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83420e+04    3.77996e+05    9.48714e+05   -5.81640e+04   -7.30551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11945e+04   -5.86026e+06    1.18476e+06   -4.67550e+06   -4.35802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13503e+02   -2.11127e+02    1.69351e+01    4.79990e-06

           Step           Time
       17820000    35640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14188e+04    6.08190e+04    4.13030e+04    3.76058e+03   -9.48976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83118e+04    3.77842e+05    9.44915e+05   -5.81658e+04   -7.29951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10955e+04   -5.85770e+06    1.18340e+06   -4.67430e+06   -4.35783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.11140e+02    9.94592e+00    4.78785e-06

           Step           Time
       17825000    35650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17536e+04    6.08327e+04    4.12040e+04    3.71896e+03   -9.65724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80640e+04    3.77584e+05    9.49221e+05   -5.80509e+04   -7.30178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12032e+04   -5.85590e+06    1.18536e+06   -4.67054e+06   -4.35778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13662e+02   -2.10308e+02    1.08386e+01    4.83742e-06

           Step           Time
       17830000    35660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16263e+04    6.02984e+04    4.11316e+04    3.61406e+03   -9.53771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83835e+04    3.78749e+05    9.45134e+05   -5.81579e+04   -7.29902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10730e+04   -5.85670e+06    1.18454e+06   -4.67216e+06   -4.35768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13444e+02   -2.11083e+02    3.00442e+01    4.71915e-06

           Step           Time
       17835000    35670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21929e+04    5.99601e+04    4.09244e+04    3.63358e+03   -9.59625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81050e+04    3.77642e+05    9.45621e+05   -5.81466e+04   -7.30034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11896e+04   -5.85882e+06    1.18662e+06   -4.67220e+06   -4.35764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13994e+02   -2.11001e+02   -3.13671e+01    4.78345e-06

           Step           Time
       17840000    35680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16993e+04    5.93774e+04    4.10254e+04    3.69058e+03   -9.67128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82762e+04    3.78471e+05    9.49673e+05   -5.81698e+04   -7.31346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10065e+04   -5.86808e+06    1.18451e+06   -4.68357e+06   -4.35762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13436e+02   -2.11169e+02   -5.20211e+00    4.69029e-06

           Step           Time
       17845000    35690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16648e+04    5.97706e+04    4.13408e+04    3.70826e+03   -9.42550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83387e+04    3.77576e+05    9.47810e+05   -5.81545e+04   -7.30454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09349e+04   -5.86097e+06    1.17925e+06   -4.68172e+06   -4.35739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12045e+02   -2.11058e+02   -1.29565e+01    4.71856e-06

           Step           Time
       17850000    35700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17175e+04    6.07958e+04    4.12153e+04    3.78354e+03   -9.65530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82138e+04    3.77579e+05    9.43306e+05   -5.80552e+04   -7.29729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09175e+04   -5.85748e+06    1.18161e+06   -4.67586e+06   -4.35733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.10339e+02   -4.67836e+01    4.80829e-06

           Step           Time
       17855000    35710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15214e+04    6.12546e+04    4.09301e+04    3.63016e+03   -9.44806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80920e+04    3.77999e+05    9.44187e+05   -5.81245e+04   -7.30020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10790e+04   -5.85908e+06    1.18503e+06   -4.67405e+06   -4.35730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13573e+02   -2.10841e+02   -3.36612e+01    4.74924e-06

           Step           Time
       17860000    35720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15208e+04    6.01963e+04    4.11753e+04    3.53336e+03   -9.37303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82129e+04    3.77925e+05    9.50057e+05   -5.81491e+04   -7.30343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11287e+04   -5.85720e+06    1.18400e+06   -4.67320e+06   -4.35725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13301e+02   -2.11019e+02    3.21415e+01    4.81896e-06

           Step           Time
       17865000    35730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15749e+04    6.01459e+04    4.10619e+04    3.58148e+03   -9.51124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81597e+04    3.78903e+05    9.45464e+05   -5.81594e+04   -7.30268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07148e+04   -5.86075e+06    1.18401e+06   -4.67674e+06   -4.35720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13303e+02   -2.11094e+02   -2.54782e+01    4.85304e-06

           Step           Time
       17870000    35740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17272e+04    6.07065e+04    4.10242e+04    3.53939e+03   -9.24196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82631e+04    3.77964e+05    9.50085e+05   -5.81100e+04   -7.30448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09541e+04   -5.85757e+06    1.18683e+06   -4.67074e+06   -4.35698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14051e+02   -2.10736e+02    4.54420e+01    4.78833e-06

           Step           Time
       17875000    35750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13877e+04    5.95845e+04    4.11906e+04    3.74735e+03   -9.63249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82335e+04    3.77413e+05    9.47016e+05   -5.80714e+04   -7.30429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12717e+04   -5.86215e+06    1.18338e+06   -4.67877e+06   -4.35701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13138e+02   -2.10457e+02   -8.68758e+00    4.85300e-06

           Step           Time
       17880000    35760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18629e+04    5.99576e+04    4.11463e+04    3.78396e+03   -9.61536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80867e+04    3.77472e+05    9.48067e+05   -5.80584e+04   -7.30437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10821e+04   -5.86058e+06    1.18284e+06   -4.67774e+06   -4.35697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12994e+02   -2.10362e+02   -4.38928e+01    4.73767e-06

           Step           Time
       17885000    35770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18756e+04    5.98531e+04    4.10012e+04    3.50559e+03   -9.38024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82120e+04    3.77559e+05    9.45680e+05   -5.81189e+04   -7.30152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11412e+04   -5.86019e+06    1.18708e+06   -4.67311e+06   -4.35694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14117e+02   -2.10800e+02   -6.65068e+00    4.82628e-06

           Step           Time
       17890000    35780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13814e+04    6.07454e+04    4.10644e+04    3.63918e+03   -9.58987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83353e+04    3.76964e+05    9.49563e+05   -5.81946e+04   -7.30705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10084e+04   -5.86213e+06    1.18133e+06   -4.68080e+06   -4.35675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12594e+02   -2.11349e+02    5.77158e+01    4.85555e-06

           Step           Time
       17895000    35790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15890e+04    6.01392e+04    4.06847e+04    3.64290e+03   -9.43213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81296e+04    3.77744e+05    9.46800e+05   -5.80650e+04   -7.30465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09170e+04   -5.86250e+06    1.18142e+06   -4.68108e+06   -4.35666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.10410e+02   -6.39760e+01    4.68454e-06

Writing checkpoint, step 17898700 at Wed Sep 11 01:35:33 2024


           Step           Time
       17900000    35800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17880e+04    5.95603e+04    4.10158e+04    3.68739e+03   -9.67926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82613e+04    3.77816e+05    9.51095e+05   -5.81709e+04   -7.30989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10819e+04   -5.86344e+06    1.17954e+06   -4.68390e+06   -4.35656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12122e+02   -2.11177e+02    3.91644e+01    4.81227e-06

           Step           Time
       17905000    35810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16099e+04    5.98384e+04    4.09530e+04    3.68018e+03   -9.44920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85670e+04    3.78431e+05    9.47723e+05   -5.81220e+04   -7.30260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13242e+04   -5.85804e+06    1.18186e+06   -4.67619e+06   -4.35654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.10823e+02   -2.55333e-01    4.78643e-06

           Step           Time
       17910000    35820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16580e+04    5.98976e+04    4.08985e+04    3.69642e+03   -9.52492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83769e+04    3.77381e+05    9.48427e+05   -5.81562e+04   -7.30730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14475e+04   -5.86320e+06    1.18124e+06   -4.68196e+06   -4.35640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12571e+02   -2.11071e+02    2.02548e+01    4.82870e-06

           Step           Time
       17915000    35830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17000e+04    5.97250e+04    4.13083e+04    3.74342e+03   -9.59696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82774e+04    3.77442e+05    9.54006e+05   -5.82437e+04   -7.30877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09702e+04   -5.85944e+06    1.17930e+06   -4.68014e+06   -4.35630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12057e+02   -2.11705e+02    1.04669e+02    4.73600e-06

           Step           Time
       17920000    35840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14006e+04    6.01918e+04    4.11805e+04    3.82881e+03   -9.46388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82608e+04    3.77728e+05    9.45613e+05   -5.82101e+04   -7.30306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08235e+04   -5.86170e+06    1.18206e+06   -4.67965e+06   -4.35631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.11462e+02   -8.03896e+00    4.85170e-06

           Step           Time
       17925000    35850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13436e+04    6.05758e+04    4.14592e+04    3.80520e+03   -9.54364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82489e+04    3.77452e+05    9.45267e+05   -5.81198e+04   -7.30198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07852e+04   -5.86071e+06    1.18559e+06   -4.67512e+06   -4.35623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13721e+02   -2.10807e+02   -2.91374e+01    4.85432e-06

           Step           Time
       17930000    35860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16012e+04    6.02468e+04    4.13385e+04    3.70144e+03   -9.56005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81017e+04    3.77909e+05    9.52101e+05   -5.81460e+04   -7.30737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10501e+04   -5.85902e+06    1.18151e+06   -4.67751e+06   -4.35607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12643e+02   -2.10997e+02    5.36890e+01    4.83076e-06

           Step           Time
       17935000    35870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20388e+04    5.95319e+04    4.12317e+04    3.83596e+03   -9.53321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81203e+04    3.78057e+05    9.43175e+05   -5.81579e+04   -7.30151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06307e+04   -5.86258e+06    1.18138e+06   -4.68121e+06   -4.35602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.11083e+02   -8.97407e+01    4.76563e-06

           Step           Time
       17940000    35880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20425e+04    5.98725e+04    4.10882e+04    3.74860e+03   -9.40818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79016e+04    3.77476e+05    9.49045e+05   -5.81210e+04   -7.30451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12826e+04   -5.85958e+06    1.18093e+06   -4.67865e+06   -4.35592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12489e+02   -2.10816e+02   -5.38703e+00    4.88776e-06

           Step           Time
       17945000    35890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14092e+04    5.98803e+04    4.15215e+04    3.84336e+03   -9.59689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81969e+04    3.77518e+05    9.50231e+05   -5.81261e+04   -7.30797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11286e+04   -5.86196e+06    1.18174e+06   -4.68023e+06   -4.35585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12702e+02   -2.10853e+02    1.60832e+01    4.81939e-06

           Step           Time
       17950000    35900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12616e+04    6.01134e+04    4.13733e+04    3.47235e+03   -9.46457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82663e+04    3.78097e+05    9.46868e+05   -5.81321e+04   -7.30352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08310e+04   -5.86083e+06    1.18213e+06   -4.67870e+06   -4.35576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12807e+02   -2.10896e+02   -6.02979e+00    4.76030e-06

           Step           Time
       17955000    35910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19147e+04    5.98098e+04    4.11265e+04    3.74782e+03   -9.67820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83246e+04    3.77432e+05    9.48482e+05   -5.81289e+04   -7.30459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08827e+04   -5.86067e+06    1.18295e+06   -4.67772e+06   -4.35575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.10872e+02   -1.12654e+01    4.78989e-06

           Step           Time
       17960000    35920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18463e+04    5.99998e+04    4.11179e+04    3.50429e+03   -9.57619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80778e+04    3.77828e+05    9.50055e+05   -5.81286e+04   -7.30844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11670e+04   -5.86255e+06    1.17967e+06   -4.68289e+06   -4.35561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12154e+02   -2.10871e+02   -6.36133e+00    4.81760e-06

           Step           Time
       17965000    35930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14276e+04    6.06302e+04    4.11239e+04    3.66452e+03   -9.76267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82640e+04    3.77846e+05    9.46626e+05   -5.81756e+04   -7.30298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12614e+04   -5.86008e+06    1.18324e+06   -4.67684e+06   -4.35555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.11212e+02    2.46390e+01    4.74705e-06

           Step           Time
       17970000    35940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23074e+04    6.05538e+04    4.14598e+04    3.53335e+03   -9.49335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79868e+04    3.77683e+05    9.47803e+05   -5.81117e+04   -7.30068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10163e+04   -5.85595e+06    1.18483e+06   -4.67112e+06   -4.35546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13521e+02   -2.10748e+02   -1.90149e+00    4.86575e-06

           Step           Time
       17975000    35950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18345e+04    6.02811e+04    4.13800e+04    3.47935e+03   -9.63194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82889e+04    3.77773e+05    9.44099e+05   -5.80943e+04   -7.29859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11844e+04   -5.85799e+06    1.18340e+06   -4.67459e+06   -4.35532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13142e+02   -2.10622e+02   -2.49444e+01    4.75123e-06

           Step           Time
       17980000    35960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17242e+04    6.04685e+04    4.14656e+04    3.68228e+03   -9.78116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81479e+04    3.78326e+05    9.51712e+05   -5.81678e+04   -7.31551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12319e+04   -5.86670e+06    1.18442e+06   -4.68228e+06   -4.35521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13414e+02   -2.11155e+02   -5.99020e+00    4.75496e-06

           Step           Time
       17985000    35970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15689e+04    6.05003e+04    4.16138e+04    3.71767e+03   -9.67083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82275e+04    3.77913e+05    9.46592e+05   -5.81769e+04   -7.30531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09485e+04   -5.86208e+06    1.18307e+06   -4.67901e+06   -4.35516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.11221e+02   -2.42380e+01    4.82661e-06

           Step           Time
       17990000    35980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14664e+04    5.98799e+04    4.13876e+04    3.71569e+03   -9.49481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82718e+04    3.78903e+05    9.52340e+05   -5.80970e+04   -7.30900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07436e+04   -5.85988e+06    1.18628e+06   -4.67361e+06   -4.35510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13903e+02   -2.10642e+02    4.41146e+01    4.74990e-06

           Step           Time
       17995000    35990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17608e+04    6.06841e+04    4.12514e+04    3.73408e+03   -9.63412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83120e+04    3.78208e+05    9.45836e+05   -5.81327e+04   -7.30265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09007e+04   -5.85973e+06    1.18353e+06   -4.67620e+06   -4.35499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.10900e+02   -7.77697e+00    4.72036e-06

           Step           Time
       18000000    36000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16393e+04    5.95069e+04    4.13090e+04    3.64921e+03   -9.65275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81622e+04    3.79295e+05    9.44589e+05   -5.82139e+04   -7.30413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08512e+04   -5.86299e+06    1.18017e+06   -4.68282e+06   -4.35493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12289e+02   -2.11489e+02   -2.05136e+01    4.75251e-06

           Step           Time
       18005000    36010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13639e+04    6.04826e+04    4.15427e+04    3.76705e+03   -9.59432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78827e+04    3.78293e+05    9.44054e+05   -5.82060e+04   -7.30325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10946e+04   -5.86257e+06    1.18609e+06   -4.67648e+06   -4.35492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13854e+02   -2.11432e+02   -5.89807e+01    4.69128e-06

           Step           Time
       18010000    36020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13478e+04    6.01654e+04    4.11191e+04    3.62995e+03   -9.58149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83786e+04    3.78389e+05    9.49471e+05   -5.81646e+04   -7.30885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11944e+04   -5.86290e+06    1.18323e+06   -4.67967e+06   -4.35484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.11132e+02    3.31912e+01    4.77906e-06

           Step           Time
       18015000    36030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15706e+04    6.03735e+04    4.14679e+04    3.65662e+03   -9.72452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80837e+04    3.78773e+05    9.51059e+05   -5.81742e+04   -7.30855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12812e+04   -5.86019e+06    1.18462e+06   -4.67557e+06   -4.35468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13465e+02   -2.11202e+02    5.77305e+01    4.73995e-06

           Step           Time
       18020000    36040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16553e+04    6.03508e+04    4.13133e+04    3.91824e+03   -9.63686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81924e+04    3.78055e+05    9.46131e+05   -5.81823e+04   -7.30191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08860e+04   -5.85923e+06    1.18430e+06   -4.67493e+06   -4.35470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13380e+02   -2.11260e+02   -1.13733e+01    4.75194e-06

           Step           Time
       18025000    36050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13805e+04    6.08430e+04    4.10102e+04    3.58970e+03   -9.60805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82302e+04    3.77902e+05    9.44195e+05   -5.81839e+04   -7.30497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08309e+04   -5.86478e+06    1.18299e+06   -4.68179e+06   -4.35458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.11272e+02   -4.64176e+01    4.78625e-06

           Step           Time
       18030000    36060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12212e+04    6.06210e+04    4.11225e+04    3.63441e+03   -9.60169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82846e+04    3.77855e+05    9.49306e+05   -5.81208e+04   -7.30249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09905e+04   -5.85718e+06    1.17983e+06   -4.67734e+06   -4.35455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12199e+02   -2.10814e+02    3.55754e+01    4.75881e-06

           Step           Time
       18035000    36070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20951e+04    6.00815e+04    4.14364e+04    3.67221e+03   -9.60112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82864e+04    3.77535e+05    9.50920e+05   -5.81535e+04   -7.30525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12651e+04   -5.85772e+06    1.18236e+06   -4.67535e+06   -4.35441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.11051e+02    3.11238e+01    4.79232e-06

           Step           Time
       18040000    36080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17443e+04    5.99563e+04    4.10514e+04    3.68807e+03   -9.33517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81755e+04    3.78453e+05    9.48062e+05   -5.81045e+04   -7.30887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10754e+04   -5.86411e+06    1.18289e+06   -4.68122e+06   -4.35440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13007e+02   -2.10696e+02    2.71539e+00    4.78908e-06

           Step           Time
       18045000    36090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16177e+04    6.05743e+04    4.09054e+04    3.68894e+03   -9.59718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81736e+04    3.78246e+05    9.47547e+05   -5.80972e+04   -7.30271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08955e+04   -5.85876e+06    1.18757e+06   -4.67118e+06   -4.35433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14247e+02   -2.10644e+02   -8.31611e+00    4.78971e-06

           Step           Time
       18050000    36100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14418e+04    6.00011e+04    4.10075e+04    3.73006e+03   -9.28812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81255e+04    3.78386e+05    9.44301e+05   -5.81615e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07316e+04   -5.86475e+06    1.18304e+06   -4.68171e+06   -4.35430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.11109e+02   -5.16921e+01    4.78258e-06

           Step           Time
       18055000    36110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15608e+04    6.04704e+04    4.12448e+04    3.69914e+03   -9.63269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82006e+04    3.77461e+05    9.48973e+05   -5.81111e+04   -7.30782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09853e+04   -5.86297e+06    1.18272e+06   -4.68025e+06   -4.35417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.10744e+02   -7.00363e+00    4.69595e-06

           Step           Time
       18060000    36120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19684e+04    5.99850e+04    4.10679e+04    3.72766e+03   -9.32180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82219e+04    3.78216e+05    9.44114e+05   -5.81818e+04   -7.30104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11522e+04   -5.86010e+06    1.18504e+06   -4.67506e+06   -4.35406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13576e+02   -2.11256e+02   -4.30828e+01    4.85891e-06

           Step           Time
       18065000    36130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15029e+04    6.05175e+04    4.09883e+04    3.79081e+03   -9.40993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81634e+04    3.78039e+05    9.49333e+05   -5.81971e+04   -7.30860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09534e+04   -5.86292e+06    1.18179e+06   -4.68113e+06   -4.35394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.11367e+02    2.04525e+01    4.78468e-06

Writing checkpoint, step 18067400 at Wed Sep 11 01:50:33 2024


           Step           Time
       18070000    36140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19630e+04    5.96564e+04    4.08797e+04    3.74066e+03   -9.51979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82374e+04    3.77588e+05    9.47326e+05   -5.81376e+04   -7.30104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12145e+04   -5.85810e+06    1.18076e+06   -4.67734e+06   -4.35390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12443e+02   -2.10936e+02   -2.84866e+01    4.76876e-06

           Step           Time
       18075000    36150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18319e+04    6.01239e+04    4.10893e+04    3.58425e+03   -9.67858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80447e+04    3.77410e+05    9.51609e+05   -5.81707e+04   -7.31101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11029e+04   -5.86406e+06    1.18248e+06   -4.68158e+06   -4.35381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.11176e+02    2.01348e+00    4.80101e-06

           Step           Time
       18080000    36160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13020e+04    6.02753e+04    4.10082e+04    3.72607e+03   -9.42808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84006e+04    3.77986e+05    9.47436e+05   -5.82280e+04   -7.30085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09340e+04   -5.85744e+06    1.18169e+06   -4.67575e+06   -4.35366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12690e+02   -2.11592e+02    3.83032e+01    4.80920e-06

           Step           Time
       18085000    36170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14673e+04    5.99064e+04    4.12869e+04    3.72275e+03   -9.61090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78840e+04    3.77946e+05    9.42294e+05   -5.81266e+04   -7.30178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12370e+04   -5.86378e+06    1.18078e+06   -4.68300e+06   -4.35364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12449e+02   -2.10856e+02   -1.04332e+02    4.75554e-06

           Step           Time
       18090000    36180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19359e+04    5.99235e+04    4.10676e+04    3.62586e+03   -9.56227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79909e+04    3.78774e+05    9.48052e+05   -5.81008e+04   -7.30275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12592e+04   -5.85779e+06    1.18000e+06   -4.67779e+06   -4.35355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12242e+02   -2.10669e+02   -3.62802e+01    4.81315e-06

           Step           Time
       18095000    36190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14966e+04    6.01165e+04    4.10582e+04    3.61935e+03   -9.72501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82429e+04    3.77982e+05    9.47026e+05   -5.81466e+04   -7.30394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10632e+04   -5.86120e+06    1.17959e+06   -4.68162e+06   -4.35351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12134e+02   -2.11001e+02   -1.34142e+01    4.85218e-06

           Step           Time
       18100000    36200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19984e+04    5.96613e+04    4.12455e+04    3.60486e+03   -9.58075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81191e+04    3.77167e+05    9.44490e+05   -5.80309e+04   -7.29682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12682e+04   -5.85688e+06    1.18157e+06   -4.67531e+06   -4.35344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12658e+02   -2.10164e+02   -7.87550e+01    4.74712e-06

           Step           Time
       18105000    36210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12339e+04    5.98113e+04    4.14795e+04    3.72050e+03   -9.64277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80296e+04    3.77982e+05    9.42139e+05   -5.81871e+04   -7.30284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10892e+04   -5.86518e+06    1.18051e+06   -4.68467e+06   -4.35335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12379e+02   -2.11295e+02   -1.14741e+02    4.81340e-06

           Step           Time
       18110000    36220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15296e+04    5.95984e+04    4.15708e+04    3.57945e+03   -9.67102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82282e+04    3.78443e+05    9.53231e+05   -5.81518e+04   -7.30794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12242e+04   -5.85836e+06    1.18094e+06   -4.67742e+06   -4.35321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12491e+02   -2.11038e+02    3.89529e+01    4.80327e-06

           Step           Time
       18115000    36230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18842e+04    6.03058e+04    4.11913e+04    3.72474e+03   -9.63275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80424e+04    3.76914e+05    9.44734e+05   -5.81867e+04   -7.29958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11546e+04   -5.85945e+06    1.18501e+06   -4.67444e+06   -4.35317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13570e+02   -2.11292e+02   -2.69691e+01    4.79402e-06

           Step           Time
       18120000    36240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17407e+04    6.02994e+04    4.11591e+04    3.49899e+03   -9.74465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81317e+04    3.76952e+05    9.41864e+05   -5.80922e+04   -7.29699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08318e+04   -5.86035e+06    1.18144e+06   -4.67891e+06   -4.35318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12623e+02   -2.10607e+02   -9.87342e+01    4.79771e-06

           Step           Time
       18125000    36250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14401e+04    6.05150e+04    4.15045e+04    3.72476e+03   -9.49933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82590e+04    3.77375e+05    9.44871e+05   -5.82035e+04   -7.30314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11391e+04   -5.86202e+06    1.18180e+06   -4.68022e+06   -4.35303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.11414e+02   -2.28076e+01    4.82674e-06

           Step           Time
       18130000    36260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20206e+04    6.02276e+04    4.09041e+04    3.55962e+03   -9.69654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82681e+04    3.77772e+05    9.46580e+05   -5.81009e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13164e+04   -5.86218e+06    1.18150e+06   -4.68068e+06   -4.35285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12639e+02   -2.10670e+02   -3.82261e+01    4.79174e-06

           Step           Time
       18135000    36270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17100e+04    6.05968e+04    4.07860e+04    3.74062e+03   -9.55896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82643e+04    3.77886e+05    9.46076e+05   -5.81165e+04   -7.30494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07572e+04   -5.86280e+06    1.18297e+06   -4.67984e+06   -4.35277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13029e+02   -2.10783e+02   -3.02362e+01    4.70053e-06

           Step           Time
       18140000    36280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15257e+04    6.08261e+04    4.09940e+04    3.57798e+03   -9.53578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79866e+04    3.77607e+05    9.45756e+05   -5.81754e+04   -7.30287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12907e+04   -5.86102e+06    1.18550e+06   -4.67552e+06   -4.35277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13697e+02   -2.11210e+02   -2.69827e+01    4.77450e-06

           Step           Time
       18145000    36290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20479e+04    5.93635e+04    4.11580e+04    3.82529e+03   -9.67222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83179e+04    3.77948e+05    9.49481e+05   -5.81204e+04   -7.30474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10980e+04   -5.85929e+06    1.18140e+06   -4.67789e+06   -4.35269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12613e+02   -2.10811e+02    1.78822e+01    4.81006e-06

           Step           Time
       18150000    36300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17864e+04    6.02422e+04    4.14543e+04    3.77534e+03   -9.68976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83847e+04    3.77627e+05    9.46757e+05   -5.81148e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09706e+04   -5.85976e+06    1.18427e+06   -4.67550e+06   -4.35260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13372e+02   -2.10771e+02    3.14384e+00    4.78513e-06

           Step           Time
       18155000    36310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17141e+04    6.06518e+04    4.09562e+04    3.66745e+03   -9.31220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81323e+04    3.77556e+05    9.46802e+05   -5.80551e+04   -7.30713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06451e+04   -5.86437e+06    1.18321e+06   -4.68116e+06   -4.35251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.10338e+02   -1.62457e+01    4.75585e-06

           Step           Time
       18160000    36320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19498e+04    6.05890e+04    4.14269e+04    3.74748e+03   -9.51980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81411e+04    3.77593e+05    9.44675e+05   -5.82047e+04   -7.30060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13456e+04   -5.85886e+06    1.18533e+06   -4.67353e+06   -4.35242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13653e+02   -2.11422e+02   -1.32616e+01    4.87484e-06

           Step           Time
       18165000    36330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15132e+04    6.05285e+04    4.14017e+04    3.61121e+03   -9.60621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82926e+04    3.77027e+05    9.46338e+05   -5.81470e+04   -7.30035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09503e+04   -5.85844e+06    1.18427e+06   -4.67417e+06   -4.35240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13374e+02   -2.11004e+02    6.00151e+00    4.71939e-06

           Step           Time
       18170000    36340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14773e+04    5.96443e+04    4.10403e+04    3.68561e+03   -9.54049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81988e+04    3.77979e+05    9.47671e+05   -5.81342e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10279e+04   -5.86235e+06    1.18104e+06   -4.68131e+06   -4.35230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12517e+02   -2.10911e+02   -1.41969e+01    4.76043e-06

           Step           Time
       18175000    36350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18327e+04    6.02256e+04    4.13845e+04    3.53655e+03   -9.57007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83014e+04    3.77921e+05    9.48478e+05   -5.81201e+04   -7.30216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15011e+04   -5.85667e+06    1.18516e+06   -4.67151e+06   -4.35215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13609e+02   -2.10809e+02    4.93097e+01    4.80001e-06

           Step           Time
       18180000    36360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17628e+04    6.02163e+04    4.08352e+04    3.57356e+03   -9.26719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83183e+04    3.78476e+05    9.45697e+05   -5.81249e+04   -7.30669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10967e+04   -5.86411e+06    1.18084e+06   -4.68327e+06   -4.35202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12465e+02   -2.10844e+02   -3.89070e+01    4.76648e-06

           Step           Time
       18185000    36370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16877e+04    6.02242e+04    4.12340e+04    3.72638e+03   -9.47982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82538e+04    3.77654e+05    9.51937e+05   -5.81666e+04   -7.30920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12035e+04   -5.86093e+06    1.18481e+06   -4.67611e+06   -4.35199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13517e+02   -2.11146e+02    2.57808e+01    4.74080e-06

           Step           Time
       18190000    36380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16511e+04    6.00915e+04    4.07323e+04    3.72593e+03   -9.64606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80914e+04    3.77736e+05    9.50495e+05   -5.80890e+04   -7.31347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08685e+04   -5.86782e+06    1.18132e+06   -4.68649e+06   -4.35191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12593e+02   -2.10584e+02   -4.72472e+00    4.71999e-06

           Step           Time
       18195000    36390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15742e+04    6.03624e+04    4.10266e+04    3.73372e+03   -9.53155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82478e+04    3.77215e+05    9.45430e+05   -5.81107e+04   -7.29797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11910e+04   -5.85684e+06    1.18131e+06   -4.67553e+06   -4.35190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12589e+02   -2.10741e+02   -3.07932e+01    4.80690e-06

           Step           Time
       18200000    36400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16040e+04    6.00578e+04    4.11837e+04    3.67444e+03   -9.68853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82584e+04    3.77989e+05    9.49725e+05   -5.81461e+04   -7.30843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10613e+04   -5.86271e+06    1.18419e+06   -4.67852e+06   -4.35183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13352e+02   -2.10998e+02    5.34289e+01    4.78037e-06

           Step           Time
       18205000    36410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12753e+04    6.03439e+04    4.13589e+04    3.86691e+03   -9.75991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83272e+04    3.77399e+05    9.48891e+05   -5.81836e+04   -7.30663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12321e+04   -5.86188e+06    1.18334e+06   -4.67854e+06   -4.35173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.11269e+02    3.32301e+01    4.77565e-06

           Step           Time
       18210000    36420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19222e+04    5.94969e+04    4.11026e+04    3.76521e+03   -9.59997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81377e+04    3.77839e+05    9.49469e+05   -5.82032e+04   -7.30932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11245e+04   -5.86427e+06    1.18264e+06   -4.68163e+06   -4.35160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.11411e+02    1.07337e+01    4.79842e-06

           Step           Time
       18215000    36430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11595e+04    6.03038e+04    4.11640e+04    3.71730e+03   -9.58282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84396e+04    3.77983e+05    9.48593e+05   -5.81319e+04   -7.30876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09685e+04   -5.86415e+06    1.18288e+06   -4.68127e+06   -4.35153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13004e+02   -2.10894e+02    7.86556e+00    4.83282e-06

           Step           Time
       18220000    36440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17395e+04    5.96891e+04    4.09115e+04    3.72432e+03   -9.57991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84740e+04    3.78320e+05    9.47499e+05   -5.82101e+04   -7.30911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09183e+04   -5.86562e+06    1.18364e+06   -4.68199e+06   -4.35148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13205e+02   -2.11462e+02    1.71720e+01    4.75082e-06

           Step           Time
       18225000    36450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14252e+04    5.98050e+04    4.08072e+04    3.70330e+03   -9.52981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83274e+04    3.77879e+05    9.47856e+05   -5.82339e+04   -7.30777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06554e+04   -5.86508e+06    1.18118e+06   -4.68390e+06   -4.35141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.11634e+02    1.71454e+01    4.74159e-06

           Step           Time
       18230000    36460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17353e+04    6.03967e+04    4.15709e+04    3.77835e+03   -9.65076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80938e+04    3.77154e+05    9.44128e+05   -5.81352e+04   -7.30226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07868e+04   -5.86240e+06    1.18315e+06   -4.67925e+06   -4.35133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.10919e+02   -7.83856e+01    4.74374e-06

           Step           Time
       18235000    36470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13902e+04    6.02683e+04    4.11967e+04    3.76733e+03   -9.71037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82497e+04    3.78312e+05    9.45738e+05   -5.81474e+04   -7.30271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09506e+04   -5.86069e+06    1.17981e+06   -4.68088e+06   -4.35118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12193e+02   -2.11007e+02   -4.74234e+01    4.77422e-06

Writing checkpoint, step 18236200 at Wed Sep 11 02:05:34 2024


           Step           Time
       18240000    36480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22137e+04    6.08392e+04    4.09227e+04    3.52066e+03   -9.66107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80230e+04    3.77035e+05    9.44299e+05   -5.80883e+04   -7.29718e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13276e+04   -5.85675e+06    1.18221e+06   -4.67454e+06   -4.35111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12828e+02   -2.10579e+02   -8.80362e+01    4.78628e-06

           Step           Time
       18245000    36490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15784e+04    5.98275e+04    4.11069e+04    3.59032e+03   -9.39869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83921e+04    3.78720e+05    9.51564e+05   -5.81587e+04   -7.31351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11611e+04   -5.86513e+06    1.18361e+06   -4.68153e+06   -4.35105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13197e+02   -2.11089e+02    4.89964e+01    4.82239e-06

           Step           Time
       18250000    36500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14849e+04    6.01439e+04    4.17198e+04    3.84771e+03   -9.67473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82063e+04    3.78581e+05    9.46582e+05   -5.81808e+04   -7.30444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09951e+04   -5.86074e+06    1.18326e+06   -4.67748e+06   -4.35096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.11249e+02   -1.48050e+01    4.82731e-06

           Step           Time
       18255000    36510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20114e+04    6.02888e+04    4.15157e+04    3.82830e+03   -9.90855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80911e+04    3.78473e+05    9.45183e+05   -5.81781e+04   -7.30276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09782e+04   -5.86048e+06    1.18293e+06   -4.67755e+06   -4.35080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.11230e+02   -9.91040e+00    4.80806e-06

           Step           Time
       18260000    36520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16214e+04    6.05459e+04    4.13463e+04    3.67750e+03   -9.59198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83585e+04    3.77814e+05    9.51042e+05   -5.82025e+04   -7.30973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07959e+04   -5.86232e+06    1.18468e+06   -4.67764e+06   -4.35074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13481e+02   -2.11407e+02    5.14806e+01    4.82543e-06

           Step           Time
       18265000    36530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16162e+04    5.92834e+04    4.08117e+04    3.64308e+03   -9.60671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83574e+04    3.79018e+05    9.48501e+05   -5.81514e+04   -7.30606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13303e+04   -5.86126e+06    1.18008e+06   -4.68117e+06   -4.35077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12265e+02   -2.11036e+02    3.75951e+01    4.82134e-06

           Step           Time
       18270000    36540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18176e+04    5.99650e+04    4.10612e+04    3.67452e+03   -9.61737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83216e+04    3.77499e+05    9.44847e+05   -5.81518e+04   -7.29706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11733e+04   -5.85647e+06    1.18280e+06   -4.67367e+06   -4.35075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12983e+02   -2.11039e+02   -3.50909e+01    4.77923e-06

           Step           Time
       18275000    36550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11647e+04    6.02312e+04    4.14040e+04    3.64589e+03   -9.58844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84487e+04    3.78288e+05    9.49993e+05   -5.82550e+04   -7.31327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07840e+04   -5.86715e+06    1.18181e+06   -4.68534e+06   -4.35061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12722e+02   -2.11788e+02    4.71692e+01    4.89749e-06

           Step           Time
       18280000    36560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16615e+04    6.10862e+04    4.08969e+04    3.53849e+03   -9.58606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81457e+04    3.78078e+05    9.44350e+05   -5.81422e+04   -7.30111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12823e+04   -5.85980e+06    1.18244e+06   -4.67736e+06   -4.35047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.10969e+02   -4.71111e+01    4.82426e-06

           Step           Time
       18285000    36570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17461e+04    6.05909e+04    4.08850e+04    3.73940e+03   -9.57969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82356e+04    3.78264e+05    9.47141e+05   -5.81759e+04   -7.30514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11294e+04   -5.86116e+06    1.18145e+06   -4.67972e+06   -4.35036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12626e+02   -2.11213e+02    1.88993e+01    4.74197e-06

           Step           Time
       18290000    36580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13678e+04    6.07306e+04    4.12066e+04    3.80352e+03   -9.73894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85433e+04    3.77548e+05    9.44143e+05   -5.81388e+04   -7.29711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09418e+04   -5.85670e+06    1.18301e+06   -4.67370e+06   -4.35034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13038e+02   -2.10944e+02    4.67154e+00    4.85137e-06

           Step           Time
       18295000    36590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17019e+04    6.05815e+04    4.11482e+04    3.74707e+03   -9.69464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83307e+04    3.77168e+05    9.44863e+05   -5.81323e+04   -7.29748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12736e+04   -5.85649e+06    1.18507e+06   -4.67142e+06   -4.35028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13585e+02   -2.10897e+02   -1.47561e+01    4.88804e-06

           Step           Time
       18300000    36600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15477e+04    5.94111e+04    4.14717e+04    3.78939e+03   -9.57432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81923e+04    3.77382e+05    9.46144e+05   -5.80711e+04   -7.30062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11844e+04   -5.85914e+06    1.17984e+06   -4.67930e+06   -4.35023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12202e+02   -2.10454e+02   -5.10863e+01    4.84344e-06

           Step           Time
       18305000    36610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15098e+04    5.96037e+04    4.15471e+04    3.57243e+03   -9.64741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82988e+04    3.77620e+05    9.49256e+05   -5.81180e+04   -7.31006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09224e+04   -5.86550e+06    1.18281e+06   -4.68269e+06   -4.35014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.10794e+02   -7.08355e+00    4.78027e-06

           Step           Time
       18310000    36620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15181e+04    5.98107e+04    4.10101e+04    3.76326e+03   -9.61108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83844e+04    3.78252e+05    9.50224e+05   -5.81425e+04   -7.30481e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12126e+04   -5.85839e+06    1.18301e+06   -4.67538e+06   -4.35000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13040e+02   -2.10971e+02    4.74835e+01    4.87382e-06

           Step           Time
       18315000    36630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13254e+04    6.12024e+04    4.11865e+04    3.83801e+03   -9.86503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83967e+04    3.78302e+05    9.44193e+05   -5.81240e+04   -7.29720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10665e+04   -5.85568e+06    1.18668e+06   -4.66900e+06   -4.34999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14011e+02   -2.10837e+02   -3.93882e+01    4.82154e-06

           Step           Time
       18320000    36640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17643e+04    6.04145e+04    4.12734e+04    3.67570e+03   -9.55801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82553e+04    3.78135e+05    9.49353e+05   -5.81409e+04   -7.30418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11371e+04   -5.85788e+06    1.18670e+06   -4.67117e+06   -4.34992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14016e+02   -2.10960e+02    3.18422e+01    4.87451e-06

           Step           Time
       18325000    36650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13814e+04    5.93568e+04    4.09348e+04    3.68478e+03   -9.51631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81683e+04    3.78878e+05    9.47498e+05   -5.81653e+04   -7.30581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08441e+04   -5.86275e+06    1.18606e+06   -4.67668e+06   -4.34977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13847e+02   -2.11137e+02    1.33450e+01    4.87313e-06

           Step           Time
       18330000    36660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15786e+04    6.01619e+04    4.10950e+04    3.57954e+03   -9.61414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82935e+04    3.78565e+05    9.40526e+05   -5.80672e+04   -7.29434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13093e+04   -5.85691e+06    1.18521e+06   -4.67170e+06   -4.34973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13622e+02   -2.10426e+02   -8.76902e+01    4.83923e-06

           Step           Time
       18335000    36670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16258e+04    6.10354e+04    4.13410e+04    3.60834e+03   -9.42124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81681e+04    3.79239e+05    9.44672e+05   -5.82584e+04   -7.30482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11858e+04   -5.86163e+06    1.18431e+06   -4.67731e+06   -4.34953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13384e+02   -2.11812e+02   -3.08496e+01    4.82129e-06

           Step           Time
       18340000    36680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21501e+04    6.01982e+04    4.12047e+04    3.63789e+03   -9.40977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79916e+04    3.78701e+05    9.48274e+05   -5.81984e+04   -7.30257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08349e+04   -5.85718e+06    1.18514e+06   -4.67205e+06   -4.34944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13602e+02   -2.11377e+02    2.19079e+01    4.86867e-06

           Step           Time
       18345000    36690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16657e+04    6.02972e+04    4.12344e+04    3.62492e+03   -9.80050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82448e+04    3.78730e+05    9.44529e+05   -5.81226e+04   -7.30000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10001e+04   -5.85859e+06    1.18647e+06   -4.67213e+06   -4.34939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13954e+02   -2.10827e+02   -2.26861e+01    4.83710e-06

           Step           Time
       18350000    36700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12957e+04    6.00971e+04    4.12679e+04    3.67869e+03   -9.56607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80488e+04    3.77766e+05    9.46112e+05   -5.81295e+04   -7.30438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11660e+04   -5.86264e+06    1.18380e+06   -4.67884e+06   -4.34941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13249e+02   -2.10877e+02   -1.27205e+01    4.81666e-06

           Step           Time
       18355000    36710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16270e+04    6.02793e+04    4.12840e+04    3.77318e+03   -9.51276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82051e+04    3.78162e+05    9.43196e+05   -5.81503e+04   -7.29889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10706e+04   -5.85896e+06    1.18383e+06   -4.67513e+06   -4.34937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13256e+02   -2.11028e+02   -3.39860e+01    4.86475e-06

           Step           Time
       18360000    36720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16208e+04    5.99112e+04    4.11307e+04    3.74406e+03   -9.66491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83971e+04    3.77385e+05    9.48253e+05   -5.81917e+04   -7.30992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09115e+04   -5.86642e+06    1.18399e+06   -4.68243e+06   -4.34925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13298e+02   -2.11328e+02    1.25277e+01    4.86375e-06

           Step           Time
       18365000    36730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15857e+04    6.00719e+04    4.13125e+04    3.63141e+03   -9.73848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83830e+04    3.78696e+05    9.43250e+05   -5.81127e+04   -7.29870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12648e+04   -5.85836e+06    1.18416e+06   -4.67420e+06   -4.34909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13343e+02   -2.10756e+02   -3.27439e+01    4.84674e-06

           Step           Time
       18370000    36740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20064e+04    6.03774e+04    4.07933e+04    3.71359e+03   -9.34831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81364e+04    3.78936e+05    9.46987e+05   -5.81782e+04   -7.30810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09273e+04   -5.86375e+06    1.18532e+06   -4.67843e+06   -4.34898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13651e+02   -2.11230e+02   -4.27485e+01    4.81324e-06

           Step           Time
       18375000    36750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14178e+04    6.00384e+04    4.10351e+04    3.67109e+03   -9.50955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81938e+04    3.78386e+05    9.50000e+05   -5.81467e+04   -7.30511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11025e+04   -5.85892e+06    1.18072e+06   -4.67821e+06   -4.34894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12432e+02   -2.11001e+02    4.91392e+01    4.82605e-06

           Step           Time
       18380000    36760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13629e+04    6.02285e+04    4.10430e+04    3.61753e+03   -9.87931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83278e+04    3.78980e+05    9.49215e+05   -5.82060e+04   -7.31204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08829e+04   -5.86646e+06    1.18278e+06   -4.68369e+06   -4.34888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.11432e+02    1.13161e+01    4.90643e-06

           Step           Time
       18385000    36770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17985e+04    5.97371e+04    4.10342e+04    3.73818e+03   -9.49879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81990e+04    3.78408e+05    9.51842e+05   -5.82034e+04   -7.31145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07894e+04   -5.86360e+06    1.18180e+06   -4.68180e+06   -4.34874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.11413e+02    5.35198e+01    4.83204e-06

           Step           Time
       18390000    36780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11045e+04    6.02737e+04    4.08580e+04    3.64309e+03   -9.57624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81903e+04    3.78329e+05    9.48629e+05   -5.81418e+04   -7.31022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10390e+04   -5.86588e+06    1.17993e+06   -4.68595e+06   -4.34865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12224e+02   -2.10966e+02    9.44261e+00    4.75556e-06

           Step           Time
       18395000    36790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20606e+04    6.04270e+04    4.09901e+04    3.61966e+03   -9.57803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83054e+04    3.77573e+05    9.52837e+05   -5.81512e+04   -7.30748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10452e+04   -5.85835e+06    1.18406e+06   -4.67429e+06   -4.34861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13318e+02   -2.11035e+02    8.90141e+01    4.89356e-06

           Step           Time
       18400000    36800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17346e+04    5.99104e+04    4.12539e+04    3.52991e+03   -9.66044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84019e+04    3.78206e+05    9.44320e+05   -5.82347e+04   -7.30209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14966e+04   -5.86113e+06    1.18306e+06   -4.67807e+06   -4.34850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13053e+02   -2.11640e+02    8.21393e+00    4.82444e-06

           Step           Time
       18405000    36810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19067e+04    6.01187e+04    4.14115e+04    3.60703e+03   -9.57428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82552e+04    3.78758e+05    9.52362e+05   -5.81252e+04   -7.31061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08842e+04   -5.86101e+06    1.18302e+06   -4.67799e+06   -4.34832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13042e+02   -2.10846e+02    5.41676e+01    4.73196e-06

Writing checkpoint, step 18405200 at Wed Sep 11 02:20:34 2024


           Step           Time
       18410000    36820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21526e+04    5.92118e+04    4.11118e+04    3.80796e+03   -9.60735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83633e+04    3.78777e+05    9.51746e+05   -5.81401e+04   -7.31115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10409e+04   -5.86269e+06    1.18210e+06   -4.68059e+06   -4.34836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.10954e+02    5.99825e+01    4.78555e-06

           Step           Time
       18415000    36830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15760e+04    6.04057e+04    4.13392e+04    3.71080e+03   -9.73791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83657e+04    3.78439e+05    9.52108e+05   -5.81843e+04   -7.31497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08291e+04   -5.86612e+06    1.18570e+06   -4.68042e+06   -4.34828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13751e+02   -2.11274e+02    6.85300e+01    4.78323e-06

           Step           Time
       18420000    36840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19241e+04    5.94555e+04    4.09013e+04    3.67457e+03   -9.56210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81367e+04    3.78513e+05    9.44441e+05   -5.81484e+04   -7.30541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10486e+04   -5.86503e+06    1.18278e+06   -4.68224e+06   -4.34819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.11014e+02   -5.96123e+01    4.78559e-06

           Step           Time
       18425000    36850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14844e+04    6.01127e+04    4.11069e+04    3.57272e+03   -9.45085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81528e+04    3.78013e+05    9.46510e+05   -5.81225e+04   -7.30614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10172e+04   -5.86375e+06    1.18122e+06   -4.68253e+06   -4.34806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12564e+02   -2.10826e+02   -5.77801e+01    4.84151e-06

           Step           Time
       18430000    36860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16999e+04    6.00013e+04    4.12604e+04    3.75128e+03   -9.55334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81806e+04    3.77969e+05    9.52795e+05   -5.81492e+04   -7.31078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11577e+04   -5.86166e+06    1.18062e+06   -4.68104e+06   -4.34793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12407e+02   -2.11020e+02    4.46859e+01    4.88215e-06

           Step           Time
       18435000    36870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19544e+04    6.04007e+04    4.12858e+04    3.74685e+03   -9.70514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83638e+04    3.77922e+05    9.43358e+05   -5.81783e+04   -7.30110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08202e+04   -5.86113e+06    1.18307e+06   -4.67806e+06   -4.34786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.11231e+02   -1.72358e+01    4.85239e-06

           Step           Time
       18440000    36880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18316e+04    6.05005e+04    4.13735e+04    3.67800e+03   -9.69755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83433e+04    3.78323e+05    9.48685e+05   -5.81973e+04   -7.30569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12080e+04   -5.85964e+06    1.18338e+06   -4.67626e+06   -4.34780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13138e+02   -2.11369e+02    6.74969e+01    4.81978e-06

           Step           Time
       18445000    36890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20790e+04    6.07043e+04    4.07451e+04    3.73074e+03   -9.47873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82357e+04    3.77727e+05    9.48953e+05   -5.81050e+04   -7.30602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12019e+04   -5.86023e+06    1.18494e+06   -4.67528e+06   -4.34774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13550e+02   -2.10700e+02   -9.22741e+00    4.81901e-06

           Step           Time
       18450000    36900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13610e+04    6.07421e+04    4.12174e+04    3.72582e+03   -9.64983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83035e+04    3.78786e+05    9.46581e+05   -5.80714e+04   -7.30071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12176e+04   -5.85650e+06    1.18160e+06   -4.67490e+06   -4.34766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.10456e+02   -2.74607e+01    4.81443e-06

           Step           Time
       18455000    36910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13129e+04    6.01104e+04    4.13642e+04    3.61010e+03   -9.55024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83593e+04    3.77732e+05    9.46114e+05   -5.81599e+04   -7.30885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09652e+04   -5.86699e+06    1.18256e+06   -4.68443e+06   -4.34762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.11097e+02   -3.09576e+01    4.77442e-06

           Step           Time
       18460000    36920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19276e+04    6.06934e+04    4.12065e+04    3.66763e+03   -9.53919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80309e+04    3.78082e+05    9.47986e+05   -5.81643e+04   -7.30424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09703e+04   -5.85938e+06    1.18301e+06   -4.67637e+06   -4.34750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13039e+02   -2.11130e+02   -2.38855e+01    4.84043e-06

           Step           Time
       18465000    36930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14631e+04    5.98303e+04    4.12168e+04    3.63555e+03   -9.75048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83321e+04    3.78696e+05    9.50134e+05   -5.82108e+04   -7.31201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12057e+04   -5.86546e+06    1.18231e+06   -4.68315e+06   -4.34748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12854e+02   -2.11467e+02    8.52842e+00    4.75798e-06

           Step           Time
       18470000    36940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15526e+04    6.05716e+04    4.07832e+04    3.72021e+03   -9.52014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80999e+04    3.78768e+05    9.45575e+05   -5.80785e+04   -7.30198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12020e+04   -5.85931e+06    1.17983e+06   -4.67948e+06   -4.34728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12197e+02   -2.10508e+02   -5.51994e+01    4.79752e-06

           Step           Time
       18475000    36950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22614e+04    5.99506e+04    4.16217e+04    3.68792e+03   -9.64445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82199e+04    3.78295e+05    9.44719e+05   -5.80825e+04   -7.29741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14533e+04   -5.85493e+06    1.18413e+06   -4.67080e+06   -4.34724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13336e+02   -2.10537e+02   -5.42669e+00    4.77003e-06

           Step           Time
       18480000    36960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12776e+04    5.98125e+04    4.11683e+04    3.78954e+03   -9.52729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81410e+04    3.78825e+05    9.48798e+05   -5.81568e+04   -7.30896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10162e+04   -5.86381e+06    1.18368e+06   -4.68013e+06   -4.34718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.11075e+02    6.78174e-01    4.90167e-06

           Step           Time
       18485000    36970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16865e+04    6.02467e+04    4.09780e+04    3.56632e+03   -9.80146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81438e+04    3.78135e+05    9.47828e+05   -5.81987e+04   -7.30558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11484e+04   -5.86185e+06    1.18332e+06   -4.67853e+06   -4.34711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.11379e+02   -2.39386e+01    4.79081e-06

           Step           Time
       18490000    36980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17641e+04    6.03579e+04    4.12112e+04    3.58867e+03   -9.60977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82147e+04    3.78583e+05    9.49522e+05   -5.81386e+04   -7.30550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09695e+04   -5.85903e+06    1.18211e+06   -4.67692e+06   -4.34695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12802e+02   -2.10943e+02    1.39642e+01    4.82508e-06

           Step           Time
       18495000    36990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19929e+04    5.94942e+04    4.11957e+04    3.57678e+03   -9.59361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83916e+04    3.78720e+05    9.47614e+05   -5.82045e+04   -7.30993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09138e+04   -5.86583e+06    1.18332e+06   -4.68251e+06   -4.34691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.11421e+02    2.56965e+00    4.88122e-06

           Step           Time
       18500000    37000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14370e+04    6.00422e+04    4.14127e+04    3.78526e+03   -9.61337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82243e+04    3.77660e+05    9.45984e+05   -5.81395e+04   -7.30231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08923e+04   -5.86063e+06    1.18152e+06   -4.67911e+06   -4.34691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12644e+02   -2.10950e+02   -8.64890e+00    4.86975e-06

           Step           Time
       18505000    37010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15841e+04    5.93274e+04    4.14251e+04    3.81866e+03   -9.58231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83397e+04    3.77718e+05    9.47991e+05   -5.81614e+04   -7.30309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14890e+04   -5.85914e+06    1.18286e+06   -4.67628e+06   -4.34674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.11108e+02    2.41477e+01    4.84764e-06

           Step           Time
       18510000    37020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18717e+04    5.99320e+04    4.11787e+04    3.72237e+03   -9.64030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83814e+04    3.78170e+05    9.49648e+05   -5.81140e+04   -7.30508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10846e+04   -5.85885e+06    1.18469e+06   -4.67415e+06   -4.34667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13485e+02   -2.10765e+02    3.89130e+01    4.88937e-06

           Step           Time
       18515000    37030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17874e+04    6.04948e+04    4.16753e+04    3.71114e+03   -9.66968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81937e+04    3.77443e+05    9.47551e+05   -5.81502e+04   -7.30389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10981e+04   -5.85975e+06    1.18149e+06   -4.67826e+06   -4.34656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.11027e+02   -1.21841e+01    4.77869e-06

           Step           Time
       18520000    37040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16125e+04    6.01901e+04    4.12786e+04    3.72293e+03   -9.48611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79777e+04    3.77789e+05    9.48616e+05   -5.81288e+04   -7.30259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12656e+04   -5.85776e+06    1.18118e+06   -4.67658e+06   -4.34649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.10872e+02   -9.20604e+00    4.81604e-06

           Step           Time
       18525000    37050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17346e+04    6.05995e+04    4.12269e+04    3.82211e+03   -9.67536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81126e+04    3.77322e+05    9.46875e+05   -5.81409e+04   -7.30428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11602e+04   -5.86124e+06    1.18645e+06   -4.67480e+06   -4.34651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13949e+02   -2.10960e+02   -4.21908e+01    4.78289e-06

           Step           Time
       18530000    37060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14053e+04    6.04363e+04    4.15283e+04    3.57332e+03   -9.62151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83319e+04    3.76854e+05    9.50807e+05   -5.81157e+04   -7.30984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10663e+04   -5.86358e+06    1.18585e+06   -4.67773e+06   -4.34642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13791e+02   -2.10777e+02    4.22745e+01    4.82788e-06

           Step           Time
       18535000    37070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19418e+04    6.03188e+04    4.09514e+04    3.60150e+03   -9.65734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81095e+04    3.77576e+05    9.42513e+05   -5.81393e+04   -7.29878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12194e+04   -5.86034e+06    1.18348e+06   -4.67686e+06   -4.34628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.10948e+02   -6.03192e+01    4.87368e-06

           Step           Time
       18540000    37080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17481e+04    6.02531e+04    4.13083e+04    3.65202e+03   -9.64374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83385e+04    3.78059e+05    9.45101e+05   -5.80454e+04   -7.29816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08001e+04   -5.85659e+06    1.18281e+06   -4.67378e+06   -4.34624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.10268e+02   -1.54775e+01    4.80749e-06

           Step           Time
       18545000    37090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17945e+04    5.97452e+04    4.14786e+04    3.62644e+03   -9.60484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82504e+04    3.78286e+05    9.45300e+05   -5.81373e+04   -7.30280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07415e+04   -5.86132e+06    1.18657e+06   -4.67475e+06   -4.34613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13982e+02   -2.10934e+02   -6.39040e+01    4.76804e-06

           Step           Time
       18550000    37100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12100e+04    5.93982e+04    4.13188e+04    3.61989e+03   -9.51159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83052e+04    3.78358e+05    9.45558e+05   -5.81335e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10090e+04   -5.86466e+06    1.18077e+06   -4.68389e+06   -4.34604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12447e+02   -2.10906e+02   -5.10289e+01    4.81736e-06

           Step           Time
       18555000    37110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18695e+04    5.99763e+04    4.12509e+04    3.57279e+03   -9.75277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81219e+04    3.78552e+05    9.48605e+05   -5.81424e+04   -7.30643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12943e+04   -5.86109e+06    1.18479e+06   -4.67629e+06   -4.34599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.10971e+02    2.54397e+01    4.76846e-06

           Step           Time
       18560000    37120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16880e+04    5.99706e+04    4.11305e+04    3.67461e+03   -9.55953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83139e+04    3.77053e+05    9.47876e+05   -5.81346e+04   -7.30527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10512e+04   -5.86220e+06    1.18461e+06   -4.67759e+06   -4.34589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13462e+02   -2.10914e+02   -8.91330e+00    4.84330e-06

           Step           Time
       18565000    37130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14908e+04    5.99428e+04    4.10950e+04    3.70811e+03   -9.70436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83121e+04    3.77964e+05    9.46150e+05   -5.81703e+04   -7.30335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11177e+04   -5.86144e+06    1.18271e+06   -4.67873e+06   -4.34577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.11173e+02   -6.79570e+00    4.74725e-06

           Step           Time
       18570000    37140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15656e+04    5.98446e+04    4.13392e+04    3.72803e+03   -9.58950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82591e+04    3.78035e+05    9.49300e+05   -5.81791e+04   -7.30550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08001e+04   -5.86040e+06    1.18101e+06   -4.67939e+06   -4.34576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12511e+02   -2.11236e+02    3.32888e+01    5.00122e-06

Writing checkpoint, step 18574000 at Wed Sep 11 02:35:33 2024


           Step           Time
       18575000    37150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14864e+04    6.05899e+04    4.11058e+04    3.72269e+03   -9.55391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81619e+04    3.79159e+05    9.45978e+05   -5.81267e+04   -7.30367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12580e+04   -5.85989e+06    1.18686e+06   -4.67303e+06   -4.34560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14058e+02   -2.10857e+02    1.71645e-01    4.88785e-06

           Step           Time
       18580000    37160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16824e+04    6.01316e+04    4.13829e+04    3.77948e+03   -9.51361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83649e+04    3.78006e+05    9.44794e+05   -5.81715e+04   -7.29993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12396e+04   -5.85823e+06    1.18211e+06   -4.67612e+06   -4.34553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.11182e+02    3.69333e+01    4.86596e-06

           Step           Time
       18585000    37170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17853e+04    6.05421e+04    4.08882e+04    3.65449e+03   -9.66605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83807e+04    3.77058e+05    9.44616e+05   -5.82455e+04   -7.30314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10858e+04   -5.86304e+06    1.18418e+06   -4.67886e+06   -4.34540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.11718e+02    2.46950e+00    4.76456e-06

           Step           Time
       18590000    37180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15230e+04    6.09040e+04    4.10115e+04    3.60596e+03   -9.71521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82353e+04    3.78012e+05    9.48466e+05   -5.82056e+04   -7.31081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12483e+04   -5.86573e+06    1.18230e+06   -4.68343e+06   -4.34535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12850e+02   -2.11429e+02    5.90415e+00    4.85830e-06

           Step           Time
       18595000    37190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14618e+04    6.08945e+04    4.11826e+04    3.69426e+03   -9.48449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83686e+04    3.77554e+05    9.47564e+05   -5.80567e+04   -7.30061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11244e+04   -5.85631e+06    1.18357e+06   -4.67274e+06   -4.34534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.10350e+02    2.18917e+01    4.79132e-06

           Step           Time
       18600000    37200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17102e+04    6.03248e+04    4.11321e+04    3.80029e+03   -9.56350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82618e+04    3.77163e+05    9.46630e+05   -5.81316e+04   -7.30025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08890e+04   -5.85803e+06    1.17961e+06   -4.67842e+06   -4.34515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12140e+02   -2.10892e+02   -3.41819e+01    4.73212e-06

           Step           Time
       18605000    37210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19374e+04    5.90528e+04    4.09626e+04    3.60040e+03   -9.52325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81042e+04    3.77809e+05    9.50499e+05   -5.80905e+04   -7.30962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09972e+04   -5.86427e+06    1.18039e+06   -4.68388e+06   -4.34518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12347e+02   -2.10594e+02   -2.37403e+01    4.82253e-06

           Step           Time
       18610000    37220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15885e+04    6.07410e+04    4.12189e+04    3.72958e+03   -9.54776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83330e+04    3.76954e+05    9.51491e+05   -5.80648e+04   -7.30453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10871e+04   -5.85700e+06    1.18121e+06   -4.67579e+06   -4.34500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12564e+02   -2.10409e+02    4.76549e+01    4.90019e-06

           Step           Time
       18615000    37230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20214e+04    5.99069e+04    4.10676e+04    3.55755e+03   -9.56633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82579e+04    3.78494e+05    9.46502e+05   -5.81147e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10447e+04   -5.86024e+06    1.18147e+06   -4.67877e+06   -4.34493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12632e+02   -2.10770e+02   -3.70124e+01    4.85041e-06

           Step           Time
       18620000    37240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13106e+04    6.06120e+04    4.12745e+04    3.74887e+03   -9.52362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81640e+04    3.78414e+05    9.44168e+05   -5.81775e+04   -7.30032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09403e+04   -5.85939e+06    1.18583e+06   -4.67356e+06   -4.34490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13786e+02   -2.11225e+02    1.17982e+00    4.78454e-06

           Step           Time
       18625000    37250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13922e+04    6.02055e+04    4.13164e+04    3.74333e+03   -9.57592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80892e+04    3.77739e+05    9.52202e+05   -5.81210e+04   -7.30730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07993e+04   -5.85951e+06    1.18046e+06   -4.67904e+06   -4.34484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12366e+02   -2.10815e+02    3.60396e+00    4.75171e-06

           Step           Time
       18630000    37260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15402e+04    6.06549e+04    4.11943e+04    3.69426e+03   -9.64863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83050e+04    3.77802e+05    9.52163e+05   -5.81100e+04   -7.31172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13677e+04   -5.86276e+06    1.18412e+06   -4.67865e+06   -4.34466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13332e+02   -2.10736e+02    4.37387e+01    4.83615e-06

           Step           Time
       18635000    37270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17538e+04    5.98065e+04    4.13434e+04    3.68741e+03   -9.80273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81666e+04    3.78307e+05    9.47403e+05   -5.81308e+04   -7.30326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10776e+04   -5.85965e+06    1.18166e+06   -4.67799e+06   -4.34463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12683e+02   -2.10887e+02    6.88560e+00    4.73845e-06

           Step           Time
       18640000    37280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18512e+04    6.01830e+04    4.13318e+04    3.78514e+03   -9.76334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84101e+04    3.77458e+05    9.44185e+05   -5.81532e+04   -7.29934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08902e+04   -5.85916e+06    1.18159e+06   -4.67757e+06   -4.34459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12663e+02   -2.11049e+02   -1.62049e+01    4.78269e-06

           Step           Time
       18645000    37290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16980e+04    6.05908e+04    4.10554e+04    3.66069e+03   -9.58312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79738e+04    3.77553e+05    9.49607e+05   -5.81380e+04   -7.30749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11568e+04   -5.86192e+06    1.18164e+06   -4.68028e+06   -4.34444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.10939e+02   -9.07244e+00    4.83693e-06

           Step           Time
       18650000    37300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12214e+04    6.11332e+04    4.10512e+04    3.58972e+03   -9.56451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83249e+04    3.77662e+05    9.49070e+05   -5.81688e+04   -7.30982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08567e+04   -5.86464e+06    1.18456e+06   -4.68008e+06   -4.34445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13450e+02   -2.11162e+02    2.24625e+01    4.79282e-06

           Step           Time
       18655000    37310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16650e+04    6.05380e+04    4.10673e+04    3.63769e+03   -9.62277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81650e+04    3.78239e+05    9.41665e+05   -5.80737e+04   -7.29602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09889e+04   -5.85775e+06    1.18329e+06   -4.67446e+06   -4.34436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13113e+02   -2.10473e+02   -7.90010e+01    4.79879e-06

           Step           Time
       18660000    37320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23618e+04    6.02912e+04    4.15274e+04    3.76641e+03   -9.80698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82068e+04    3.77250e+05    9.43859e+05   -5.81673e+04   -7.29961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07480e+04   -5.85958e+06    1.18408e+06   -4.67550e+06   -4.34418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.11152e+02   -4.50316e+01    4.74703e-06

           Step           Time
       18665000    37330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18866e+04    5.97921e+04    4.12844e+04    3.62987e+03   -9.67287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82249e+04    3.77830e+05    9.50141e+05   -5.81282e+04   -7.30660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10126e+04   -5.86060e+06    1.17979e+06   -4.68081e+06   -4.34406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12186e+02   -2.10868e+02    2.69737e+01    4.79775e-06

           Step           Time
       18670000    37340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14882e+04    5.97749e+04    4.13006e+04    3.60747e+03   -9.53874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83980e+04    3.78461e+05    9.51299e+05   -5.81056e+04   -7.31154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12721e+04   -5.86359e+06    1.18246e+06   -4.68113e+06   -4.34411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12894e+02   -2.10704e+02    3.19320e+01    4.76108e-06

           Step           Time
       18675000    37350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13365e+04    5.96893e+04    4.12676e+04    3.65287e+03   -9.58659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83583e+04    3.77492e+05    9.47602e+05   -5.81048e+04   -7.30397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10011e+04   -5.86126e+06    1.17937e+06   -4.68189e+06   -4.34403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12076e+02   -2.10698e+02   -1.91937e+01    4.82398e-06

           Step           Time
       18680000    37360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21459e+04    5.98075e+04    4.07915e+04    3.91028e+03   -9.59271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82587e+04    3.78194e+05    9.49681e+05   -5.81946e+04   -7.30859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11664e+04   -5.86242e+06    1.18166e+06   -4.68076e+06   -4.34382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12682e+02   -2.11349e+02   -4.70261e+00    4.80427e-06

           Step           Time
       18685000    37370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21917e+04    6.07097e+04    4.12232e+04    3.70472e+03   -9.39525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81736e+04    3.77829e+05    9.43901e+05   -5.80677e+04   -7.29967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12946e+04   -5.85810e+06    1.18558e+06   -4.67253e+06   -4.34377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13719e+02   -2.10430e+02   -6.53963e+01    4.83262e-06

           Step           Time
       18690000    37380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13835e+04    6.06038e+04    4.10541e+04    3.72155e+03   -9.63176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83537e+04    3.77912e+05    9.50724e+05   -5.81833e+04   -7.31023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10374e+04   -5.86326e+06    1.18285e+06   -4.68041e+06   -4.34375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.11267e+02    5.33236e+01    4.82510e-06

           Step           Time
       18695000    37390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17875e+04    6.01370e+04    4.13861e+04    3.77534e+03   -9.57054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83813e+04    3.78234e+05    9.50090e+05   -5.80651e+04   -7.30252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09468e+04   -5.85542e+06    1.18275e+06   -4.67266e+06   -4.34364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.10410e+02    3.24377e+01    4.86704e-06

           Step           Time
       18700000    37400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19508e+04    5.94010e+04    4.11878e+04    3.74612e+03   -9.57329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83449e+04    3.77502e+05    9.43135e+05   -5.81812e+04   -7.30042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09640e+04   -5.86194e+06    1.17933e+06   -4.68261e+06   -4.34353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12066e+02   -2.11252e+02   -9.55840e+01    4.83649e-06

           Step           Time
       18705000    37410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16237e+04    6.02450e+04    4.13768e+04    3.64805e+03   -9.63917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83096e+04    3.77880e+05    9.47012e+05   -5.82093e+04   -7.30556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08895e+04   -5.86243e+06    1.18140e+06   -4.68102e+06   -4.34340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.11456e+02   -9.53194e+00    4.77001e-06

           Step           Time
       18710000    37420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18538e+04    6.02723e+04    4.13837e+04    3.72140e+03   -9.54936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81725e+04    3.77573e+05    9.44395e+05   -5.81016e+04   -7.30242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15751e+04   -5.86113e+06    1.18302e+06   -4.67811e+06   -4.34337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.10675e+02   -5.34247e+01    4.75510e-06

           Step           Time
       18715000    37430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15506e+04    6.01750e+04    4.11572e+04    3.59387e+03   -9.74496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81823e+04    3.77899e+05    9.43231e+05   -5.80528e+04   -7.29906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15166e+04   -5.85955e+06    1.17981e+06   -4.67974e+06   -4.34333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12193e+02   -2.10322e+02   -5.48945e+01    4.83594e-06

           Step           Time
       18720000    37440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16962e+04    6.08088e+04    4.12072e+04    3.53852e+03   -9.53232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83374e+04    3.77245e+05    9.48955e+05   -5.82138e+04   -7.30710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10926e+04   -5.86196e+06    1.18332e+06   -4.67864e+06   -4.34321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13122e+02   -2.11489e+02    3.95597e+01    4.81039e-06

           Step           Time
       18725000    37450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17502e+04    6.02163e+04    4.14453e+04    3.79036e+03   -9.68692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82641e+04    3.77752e+05    9.45641e+05   -5.80943e+04   -7.29906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13128e+04   -5.85667e+06    1.18453e+06   -4.67215e+06   -4.34313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13440e+02   -2.10622e+02   -1.09086e-01    4.86276e-06

           Step           Time
       18730000    37460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19331e+04    6.00117e+04    4.07163e+04    3.68479e+03   -9.59677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80220e+04    3.78170e+05    9.45271e+05   -5.81142e+04   -7.30398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12033e+04   -5.86267e+06    1.18482e+06   -4.67785e+06   -4.34314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13519e+02   -2.10767e+02   -8.07875e+01    4.89879e-06

           Step           Time
       18735000    37470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18136e+04    6.02723e+04    4.12191e+04    3.82772e+03   -9.41638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80833e+04    3.77456e+05    9.42850e+05   -5.81136e+04   -7.29992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12873e+04   -5.86064e+06    1.18320e+06   -4.67745e+06   -4.34301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13089e+02   -2.10762e+02   -1.04296e+02    4.92733e-06

           Step           Time
       18740000    37480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12401e+04    5.97591e+04    4.09693e+04    3.63949e+03   -9.58517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82208e+04    3.77912e+05    9.44445e+05   -5.81772e+04   -7.29871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11386e+04   -5.85915e+06    1.18047e+06   -4.67868e+06   -4.34298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12367e+02   -2.11223e+02   -2.85325e+00    4.83173e-06

Writing checkpoint, step 18743000 at Wed Sep 11 02:50:33 2024


           Step           Time
       18745000    37490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17834e+04    6.01193e+04    4.13863e+04    3.65543e+03   -9.59621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81311e+04    3.77365e+05    9.46828e+05   -5.80955e+04   -7.29769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11046e+04   -5.85501e+06    1.18486e+06   -4.67015e+06   -4.34289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13529e+02   -2.10631e+02    9.46181e-01    4.80124e-06

           Step           Time
       18750000    37500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17264e+04    6.01964e+04    4.15187e+04    3.52621e+03   -9.73090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84287e+04    3.77594e+05    9.46430e+05   -5.81788e+04   -7.30324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09199e+04   -5.86081e+06    1.18316e+06   -4.67765e+06   -4.34278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13079e+02   -2.11235e+02    5.90838e+00    4.80808e-06

           Step           Time
       18755000    37510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17094e+04    5.99268e+04    4.11697e+04    3.65665e+03   -9.67157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83899e+04    3.77498e+05    9.47931e+05   -5.82426e+04   -7.30476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12452e+04   -5.86115e+06    1.18441e+06   -4.67674e+06   -4.34264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13409e+02   -2.11698e+02    4.42215e+01    4.78815e-06

           Step           Time
       18760000    37520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14864e+04    6.03288e+04    4.12503e+04    3.67219e+03   -9.61266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80073e+04    3.76703e+05    9.48937e+05   -5.81410e+04   -7.30567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06535e+04   -5.86238e+06    1.17852e+06   -4.68387e+06   -4.34251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11850e+02   -2.10960e+02   -7.66747e+00    4.85887e-06

           Step           Time
       18765000    37530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17491e+04    6.06859e+04    4.13243e+04    3.70798e+03   -9.59017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83135e+04    3.76180e+05    9.52305e+05   -5.81481e+04   -7.31232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08777e+04   -5.86491e+06    1.18558e+06   -4.67933e+06   -4.34250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13720e+02   -2.11012e+02    2.98437e+01    4.82421e-06

           Step           Time
       18770000    37540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16240e+04    5.97278e+04    4.12207e+04    3.65231e+03   -9.74062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83602e+04    3.78016e+05    9.49677e+05   -5.81838e+04   -7.30699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10849e+04   -5.86155e+06    1.18291e+06   -4.67864e+06   -4.34237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13012e+02   -2.11271e+02    1.76377e+01    4.75592e-06

           Step           Time
       18775000    37550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15541e+04    6.01317e+04    4.12852e+04    3.74209e+03   -9.61678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82663e+04    3.78135e+05    9.49747e+05   -5.81833e+04   -7.30535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10399e+04   -5.85925e+06    1.18148e+06   -4.67777e+06   -4.34222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.11267e+02    5.79779e+01    4.78936e-06

           Step           Time
       18780000    37560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14107e+04    6.00258e+04    4.13047e+04    3.64684e+03   -9.50738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83866e+04    3.78137e+05    9.45027e+05   -5.81909e+04   -7.30372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07091e+04   -5.86277e+06    1.18162e+06   -4.68114e+06   -4.34224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12673e+02   -2.11322e+02    4.46285e-01    4.87945e-06

           Step           Time
       18785000    37570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15405e+04    6.00083e+04    4.13836e+04    3.72927e+03   -9.61358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82165e+04    3.77458e+05    9.40236e+05   -5.80753e+04   -7.29595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12037e+04   -5.85986e+06    1.18139e+06   -4.67847e+06   -4.34220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12611e+02   -2.10485e+02   -9.43511e+01    4.83848e-06

           Step           Time
       18790000    37580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21052e+04    6.00765e+04    4.18794e+04    3.74311e+03   -9.68584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81019e+04    3.78292e+05    9.46661e+05   -5.81698e+04   -7.30264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11481e+04   -5.85849e+06    1.18368e+06   -4.67481e+06   -4.34211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13217e+02   -2.11169e+02   -5.79764e+00    4.87735e-06

           Step           Time
       18795000    37590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18926e+04    6.03046e+04    4.14586e+04    3.71426e+03   -9.63063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80418e+04    3.78580e+05    9.46335e+05   -5.81218e+04   -7.29601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13652e+04   -5.85207e+06    1.18314e+06   -4.66893e+06   -4.34205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13075e+02   -2.10821e+02    1.20072e+01    4.91562e-06

           Step           Time
       18800000    37600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18437e+04    6.02582e+04    4.14101e+04    3.69854e+03   -9.79018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82593e+04    3.77539e+05    9.50498e+05   -5.81391e+04   -7.30622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09268e+04   -5.85971e+06    1.18222e+06   -4.67750e+06   -4.34193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.10946e+02    3.82031e+01    4.85639e-06

           Step           Time
       18805000    37610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14655e+04    6.04628e+04    4.11968e+04    3.77750e+03   -9.56752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84043e+04    3.77750e+05    9.43953e+05   -5.82055e+04   -7.30089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08820e+04   -5.86077e+06    1.18328e+06   -4.67748e+06   -4.34183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13112e+02   -2.11428e+02   -7.33546e+00    4.88519e-06

           Step           Time
       18810000    37620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17437e+04    6.12006e+04    4.12575e+04    3.57470e+03   -9.62917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83453e+04    3.76877e+05    9.49661e+05   -5.81049e+04   -7.30721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10320e+04   -5.86125e+06    1.18405e+06   -4.67720e+06   -4.34169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.10699e+02    4.70756e+01    4.85284e-06

           Step           Time
       18815000    37630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18441e+04    5.98139e+04    4.11142e+04    3.62363e+03   -9.58323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84572e+04    3.77798e+05    9.47814e+05   -5.81422e+04   -7.30553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11890e+04   -5.86160e+06    1.18217e+06   -4.67943e+06   -4.34161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12818e+02   -2.10969e+02    1.65561e+01    4.99754e-06

           Step           Time
       18820000    37640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14377e+04    6.03518e+04    4.14177e+04    3.66058e+03   -9.56481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82756e+04    3.77403e+05    9.49720e+05   -5.81533e+04   -7.30442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10762e+04   -5.85880e+06    1.18436e+06   -4.67444e+06   -4.34153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13397e+02   -2.11049e+02    4.55881e+01    4.88177e-06

           Step           Time
       18825000    37650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12139e+04    6.03996e+04    4.10669e+04    3.52436e+03   -9.61604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83850e+04    3.77814e+05    9.48098e+05   -5.81686e+04   -7.30235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09968e+04   -5.85864e+06    1.18187e+06   -4.67677e+06   -4.34153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12736e+02   -2.11161e+02    3.66189e+01    4.83784e-06

           Step           Time
       18830000    37660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20699e+04    6.03884e+04    4.10384e+04    3.64623e+03   -9.68722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79564e+04    3.77521e+05    9.43939e+05   -5.81192e+04   -7.29758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08765e+04   -5.85795e+06    1.17925e+06   -4.67869e+06   -4.34135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12045e+02   -2.10802e+02   -9.30612e+01    4.94347e-06

           Step           Time
       18835000    37670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16302e+04    6.00509e+04    4.12415e+04    3.68844e+03   -9.58414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80854e+04    3.76903e+05    9.45321e+05   -5.81258e+04   -7.29988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10646e+04   -5.85960e+06    1.18200e+06   -4.67760e+06   -4.34129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12772e+02   -2.10850e+02   -5.93041e+01    4.88634e-06

           Step           Time
       18840000    37680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19608e+04    5.98870e+04    4.14036e+04    3.71880e+03   -9.75895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82513e+04    3.77312e+05    9.44650e+05   -5.81456e+04   -7.30091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11510e+04   -5.86048e+06    1.18045e+06   -4.68004e+06   -4.34118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12361e+02   -2.10994e+02   -6.95796e+01    4.85018e-06

           Step           Time
       18845000    37690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16639e+04    6.00687e+04    4.13311e+04    3.59137e+03   -9.71617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84510e+04    3.77014e+05    9.49072e+05   -5.81349e+04   -7.30607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12132e+04   -5.86152e+06    1.17937e+06   -4.68215e+06   -4.34112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12075e+02   -2.10916e+02   -5.27909e+00    4.81760e-06

           Step           Time
       18850000    37700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15811e+04    5.97812e+04    4.13799e+04    3.61861e+03   -9.41072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81854e+04    3.77491e+05    9.49259e+05   -5.80929e+04   -7.30692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14354e+04   -5.86169e+06    1.18319e+06   -4.67850e+06   -4.34108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13086e+02   -2.10612e+02   -5.27988e-01    4.80463e-06

           Step           Time
       18855000    37710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15276e+04    5.99256e+04    4.10591e+04    3.62457e+03   -9.38403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81488e+04    3.77567e+05    9.45436e+05   -5.80943e+04   -7.30061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10457e+04   -5.85976e+06    1.18172e+06   -4.67803e+06   -4.34104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.10622e+02   -2.29398e+01    4.93304e-06

           Step           Time
       18860000    37720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19458e+04    6.00980e+04    4.12201e+04    3.78427e+03   -9.48549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83249e+04    3.77326e+05    9.44897e+05   -5.81755e+04   -7.30345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.04726e+04   -5.86304e+06    1.18475e+06   -4.67830e+06   -4.34095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13499e+02   -2.11211e+02   -4.27148e+01    4.81210e-06

           Step           Time
       18865000    37730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18273e+04    6.06243e+04    4.08508e+04    3.63165e+03   -9.56076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84022e+04    3.77560e+05    9.44717e+05   -5.81751e+04   -7.30009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14073e+04   -5.85880e+06    1.18059e+06   -4.67821e+06   -4.34077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12400e+02   -2.11207e+02   -1.45204e+01    4.83437e-06

           Step           Time
       18870000    37740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21199e+04    6.04482e+04    4.13565e+04    3.86091e+03   -9.64668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81913e+04    3.77181e+05    9.45815e+05   -5.80848e+04   -7.29708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11504e+04   -5.85469e+06    1.18529e+06   -4.66940e+06   -4.34070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13644e+02   -2.10553e+02   -2.56464e+01    4.85621e-06

           Step           Time
       18875000    37750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18508e+04    6.01762e+04    4.12757e+04    3.60705e+03   -9.75493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84970e+04    3.77596e+05    9.46749e+05   -5.81489e+04   -7.29868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11949e+04   -5.85563e+06    1.18272e+06   -4.67292e+06   -4.34059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.11018e+02    2.91652e+01    4.81443e-06

           Step           Time
       18880000    37760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15869e+04    6.02345e+04    4.11304e+04    3.75437e+03   -9.59195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83059e+04    3.76819e+05    9.44487e+05   -5.81284e+04   -7.30127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09415e+04   -5.86173e+06    1.18463e+06   -4.67710e+06   -4.34057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13469e+02   -2.10869e+02   -5.28566e+01    4.75785e-06

           Step           Time
       18885000    37770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17718e+04    6.03851e+04    4.11751e+04    3.64155e+03   -9.78807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82590e+04    3.76122e+05    9.53305e+05   -5.82148e+04   -7.31075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09147e+04   -5.86318e+06    1.18340e+06   -4.67978e+06   -4.34042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.11496e+02    7.20451e+01    4.80763e-06

           Step           Time
       18890000    37780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12087e+04    6.06172e+04    4.12514e+04    3.67720e+03   -9.54047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81763e+04    3.77371e+05    9.48941e+05   -5.82111e+04   -7.30530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07487e+04   -5.86106e+06    1.18334e+06   -4.67772e+06   -4.34039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.11469e+02    6.60074e+01    4.79843e-06

           Step           Time
       18895000    37790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20327e+04    6.07354e+04    4.12701e+04    3.67029e+03   -9.62114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81563e+04    3.76685e+05    9.49052e+05   -5.81677e+04   -7.30480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09166e+04   -5.86007e+06    1.18249e+06   -4.67758e+06   -4.34020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.11154e+02    2.21165e+01    4.81949e-06

           Step           Time
       18900000    37800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21419e+04    6.00686e+04    4.12733e+04    3.55825e+03   -9.69161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81381e+04    3.77412e+05    9.48117e+05   -5.81569e+04   -7.30727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12336e+04   -5.86318e+06    1.18546e+06   -4.67772e+06   -4.34020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13688e+02   -2.11076e+02   -1.46381e+01    4.81814e-06

           Step           Time
       18905000    37810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15713e+04    5.99729e+04    4.15754e+04    3.81967e+03   -9.54905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82416e+04    3.76446e+05    9.48558e+05   -5.81412e+04   -7.30934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11003e+04   -5.86574e+06    1.18261e+06   -4.68313e+06   -4.34017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.10962e+02    1.73768e+01    4.83129e-06

           Step           Time
       18910000    37820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14865e+04    6.02442e+04    4.12339e+04    3.70021e+03   -9.69864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83083e+04    3.77293e+05    9.50451e+05   -5.82016e+04   -7.30932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09255e+04   -5.86358e+06    1.18225e+06   -4.68133e+06   -4.34003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.11400e+02    6.09529e+01    4.72658e-06

Writing checkpoint, step 18912000 at Wed Sep 11 03:05:34 2024


           Step           Time
       18915000    37830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14480e+04    5.99955e+04    4.12688e+04    3.63155e+03   -9.62200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82261e+04    3.77568e+05    9.47417e+05   -5.81474e+04   -7.30478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09604e+04   -5.86204e+06    1.18333e+06   -4.67871e+06   -4.34000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.11007e+02    9.34565e-01    4.81573e-06

           Step           Time
       18920000    37840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18626e+04    6.00212e+04    4.13445e+04    3.71038e+03   -9.78139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83358e+04    3.77707e+05    9.47612e+05   -5.80867e+04   -7.30471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11707e+04   -5.86081e+06    1.18789e+06   -4.67292e+06   -4.33990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14330e+02   -2.10567e+02   -2.64894e+01    4.78271e-06

           Step           Time
       18925000    37850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14767e+04    6.06246e+04    4.13828e+04    3.73322e+03   -9.67172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81845e+04    3.77153e+05    9.49623e+05   -5.81035e+04   -7.30417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10542e+04   -5.85871e+06    1.18300e+06   -4.67571e+06   -4.33974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.10689e+02    1.75984e+01    4.82803e-06

           Step           Time
       18930000    37860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20522e+04    6.03966e+04    4.14768e+04    3.66932e+03   -9.76292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83596e+04    3.77348e+05    9.49723e+05   -5.81170e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07521e+04   -5.85751e+06    1.18347e+06   -4.67404e+06   -4.33965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13160e+02   -2.10787e+02    3.37761e+00    4.74939e-06

           Step           Time
       18935000    37870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17612e+04    6.08299e+04    4.13475e+04    3.71454e+03   -9.65044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81921e+04    3.76074e+05    9.48449e+05   -5.80647e+04   -7.30291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13004e+04   -5.85896e+06    1.18499e+06   -4.67397e+06   -4.33968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13562e+02   -2.10408e+02   -1.53670e+01    4.81623e-06

           Step           Time
       18940000    37880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19595e+04    6.09357e+04    4.12993e+04    3.51092e+03   -9.32903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81247e+04    3.76545e+05    9.43755e+05   -5.81592e+04   -7.29993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12817e+04   -5.86001e+06    1.18220e+06   -4.67781e+06   -4.33954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.11093e+02   -4.35372e+01    4.81095e-06

           Step           Time
       18945000    37890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16809e+04    6.04901e+04    4.12277e+04    3.68894e+03   -9.53917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84422e+04    3.76792e+05    9.45589e+05   -5.81188e+04   -7.29986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08046e+04   -5.85880e+06    1.18561e+06   -4.67319e+06   -4.33948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13727e+02   -2.10800e+02   -1.63483e+01    4.85214e-06

           Step           Time
       18950000    37900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13433e+04    5.96724e+04    4.09926e+04    3.66583e+03   -9.68364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83286e+04    3.77606e+05    9.55610e+05   -5.81528e+04   -7.31470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12467e+04   -5.86407e+06    1.18397e+06   -4.68011e+06   -4.33942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.11046e+02    6.93260e+01    4.82272e-06

           Step           Time
       18955000    37910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15238e+04    6.00258e+04    4.11128e+04    3.64563e+03   -9.62087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82404e+04    3.77058e+05    9.49892e+05   -5.80270e+04   -7.30072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15255e+04   -5.85534e+06    1.18330e+06   -4.67204e+06   -4.33939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13115e+02   -2.10135e+02    2.35881e+01    4.95298e-06

           Step           Time
       18960000    37920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21236e+04    5.95595e+04    4.12757e+04    3.63978e+03   -9.66214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82611e+04    3.76746e+05    9.47972e+05   -5.81660e+04   -7.30745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07210e+04   -5.86498e+06    1.18296e+06   -4.68202e+06   -4.33929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.11142e+02   -2.41253e+01    4.73382e-06

           Step           Time
       18965000    37930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16142e+04    5.98011e+04    4.13395e+04    3.84208e+03   -9.56278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81017e+04    3.77484e+05    9.51639e+05   -5.82086e+04   -7.31150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10279e+04   -5.86443e+06    1.18087e+06   -4.68356e+06   -4.33912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12472e+02   -2.11451e+02    7.24871e+00    4.77211e-06

           Step           Time
       18970000    37940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15232e+04    6.06337e+04    4.12847e+04    3.60169e+03   -9.61629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83873e+04    3.76485e+05    9.47429e+05   -5.81270e+04   -7.30179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12946e+04   -5.85890e+06    1.18494e+06   -4.67396e+06   -4.33916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13549e+02   -2.10859e+02    1.26992e+01    4.77718e-06

           Step           Time
       18975000    37950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14023e+04    5.96663e+04    4.11627e+04    3.63554e+03   -9.58386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82389e+04    3.78387e+05    9.52767e+05   -5.82234e+04   -7.31428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08522e+04   -5.86597e+06    1.18202e+06   -4.68395e+06   -4.33906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.11558e+02    3.80889e+01    4.84813e-06

           Step           Time
       18980000    37960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17507e+04    6.04473e+04    4.11957e+04    3.51426e+03   -9.66102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82927e+04    3.76685e+05    9.41849e+05   -5.80576e+04   -7.29384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12856e+04   -5.85654e+06    1.17982e+06   -4.67672e+06   -4.33899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12196e+02   -2.10356e+02   -8.88892e+01    4.84472e-06

           Step           Time
       18985000    37970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17090e+04    5.98561e+04    4.14890e+04    3.58340e+03   -9.62401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81998e+04    3.76614e+05    9.43853e+05   -5.81207e+04   -7.29644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12640e+04   -5.85762e+06    1.18148e+06   -4.67614e+06   -4.33894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.10813e+02   -4.98615e+01    4.79566e-06

           Step           Time
       18990000    37980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18443e+04    6.04267e+04    4.10963e+04    3.67143e+03   -9.76577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81806e+04    3.76338e+05    9.45524e+05   -5.81446e+04   -7.30235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08644e+04   -5.86232e+06    1.18151e+06   -4.68081e+06   -4.33884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12641e+02   -2.10986e+02   -5.44529e+01    4.80090e-06

           Step           Time
       18995000    37990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15197e+04    6.03437e+04    4.12757e+04    3.67379e+03   -9.63560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83384e+04    3.76603e+05    9.51407e+05   -5.81438e+04   -7.30660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09759e+04   -5.86024e+06    1.18406e+06   -4.67618e+06   -4.33873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.10981e+02    4.74652e+01    4.88636e-06

           Step           Time
       19000000    38000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17864e+04    6.00328e+04    4.14834e+04    3.61650e+03   -9.83743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81431e+04    3.77109e+05    9.46548e+05   -5.81092e+04   -7.30292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11140e+04   -5.86103e+06    1.18311e+06   -4.67792e+06   -4.33874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13065e+02   -2.10730e+02   -1.92552e+01    4.87284e-06

           Step           Time
       19005000    38010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17937e+04    6.05321e+04    4.15114e+04    3.73411e+03   -9.56856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81547e+04    3.76764e+05    9.50528e+05   -5.81137e+04   -7.30424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12720e+04   -5.85763e+06    1.18297e+06   -4.67466e+06   -4.33853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13028e+02   -2.10763e+02    4.87964e+01    4.84839e-06

           Step           Time
       19010000    38020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16820e+04    6.09870e+04    4.12572e+04    3.74265e+03   -9.77796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80469e+04    3.77019e+05    9.46132e+05   -5.80970e+04   -7.29858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11545e+04   -5.85643e+06    1.18331e+06   -4.67313e+06   -4.33850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.10641e+02   -3.96470e+01    4.87083e-06

           Step           Time
       19015000    38030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15709e+04    6.01240e+04    4.08799e+04    3.67002e+03   -9.63948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82858e+04    3.76370e+05    9.44986e+05   -5.81227e+04   -7.29534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11061e+04   -5.85610e+06    1.18416e+06   -4.67195e+06   -4.33845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13343e+02   -2.10828e+02    1.76066e+01    4.87826e-06

           Step           Time
       19020000    38040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11793e+04    6.08133e+04    4.13299e+04    3.67431e+03   -9.72109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79927e+04    3.76557e+05    9.47237e+05   -5.80947e+04   -7.30430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09650e+04   -5.86237e+06    1.17871e+06   -4.68366e+06   -4.33827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11901e+02   -2.10625e+02   -1.69090e+01    4.82140e-06

           Step           Time
       19025000    38050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24515e+04    6.12859e+04    4.15765e+04    3.65316e+03   -9.63717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80602e+04    3.76997e+05    9.50748e+05   -5.80744e+04   -7.30101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12142e+04   -5.85274e+06    1.18609e+06   -4.66665e+06   -4.33816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13854e+02   -2.10478e+02   -1.64818e+01    4.78348e-06

           Step           Time
       19030000    38060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15471e+04    6.13565e+04    4.14650e+04    3.71111e+03   -9.79438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82719e+04    3.77271e+05    9.48796e+05   -5.80920e+04   -7.30389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14493e+04   -5.85790e+06    1.18621e+06   -4.67169e+06   -4.33813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13886e+02   -2.10605e+02   -1.10689e+01    4.90020e-06

           Step           Time
       19035000    38070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14617e+04    5.99379e+04    4.15016e+04    3.78548e+03   -9.51897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84720e+04    3.77470e+05    9.42324e+05   -5.81278e+04   -7.29496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10550e+04   -5.85660e+06    1.18603e+06   -4.67057e+06   -4.33813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13837e+02   -2.10865e+02   -1.99913e+01    4.76667e-06

           Step           Time
       19040000    38080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16190e+04    6.03576e+04    4.12872e+04    3.62866e+03   -9.61215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82380e+04    3.77906e+05    9.43948e+05   -5.81124e+04   -7.30135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14663e+04   -5.86063e+06    1.18368e+06   -4.67695e+06   -4.33801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.10754e+02   -4.59052e+01    4.86686e-06

           Step           Time
       19045000    38090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17191e+04    5.98287e+04    4.13721e+04    3.77766e+03   -9.69082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83395e+04    3.77041e+05    9.45000e+05   -5.81600e+04   -7.30204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11840e+04   -5.86163e+06    1.18162e+06   -4.68001e+06   -4.33787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12672e+02   -2.11098e+02   -4.08485e+01    4.84057e-06

           Step           Time
       19050000    38100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13540e+04    5.96125e+04    4.14757e+04    3.64692e+03   -9.55289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82269e+04    3.77086e+05    9.49508e+05   -5.81713e+04   -7.31104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16595e+04   -5.86620e+06    1.18357e+06   -4.68262e+06   -4.33792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.11180e+02    2.31742e+01    4.85895e-06

           Step           Time
       19055000    38110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17629e+04    6.07453e+04    4.14577e+04    3.82869e+03   -9.64119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82529e+04    3.77453e+05    9.54505e+05   -5.81435e+04   -7.31465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10518e+04   -5.86338e+06    1.18646e+06   -4.67692e+06   -4.33774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13953e+02   -2.10979e+02    9.88316e+01    4.90333e-06

           Step           Time
       19060000    38120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16282e+04    5.95747e+04    4.14168e+04    3.65227e+03   -9.55317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80000e+04    3.77540e+05    9.50223e+05   -5.81841e+04   -7.30966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11156e+04   -5.86424e+06    1.18388e+06   -4.68037e+06   -4.33766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13269e+02   -2.11273e+02    8.98873e+00    4.82596e-06

           Step           Time
       19065000    38130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16555e+04    6.03008e+04    4.13174e+04    3.64417e+03   -9.65852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81399e+04    3.76949e+05    9.49796e+05   -5.81600e+04   -7.30592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09480e+04   -5.86098e+06    1.17957e+06   -4.68142e+06   -4.33753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12128e+02   -2.11098e+02    9.25517e+00    4.86980e-06

           Step           Time
       19070000    38140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17213e+04    6.03631e+04    4.13145e+04    3.67222e+03   -9.58210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81882e+04    3.76769e+05    9.49320e+05   -5.81398e+04   -7.30511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13696e+04   -5.86011e+06    1.18271e+06   -4.67740e+06   -4.33750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12961e+02   -2.10952e+02   -9.05408e+00    4.87176e-06

           Step           Time
       19075000    38150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16383e+04    6.08873e+04    4.12824e+04    3.58609e+03   -9.67979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82937e+04    3.77096e+05    9.46313e+05   -5.81332e+04   -7.30167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12229e+04   -5.85917e+06    1.18723e+06   -4.67194e+06   -4.33741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14156e+02   -2.10904e+02   -2.89546e+01    4.87704e-06

           Step           Time
       19080000    38160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15585e+04    5.96714e+04    4.13972e+04    3.80783e+03   -9.58303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82994e+04    3.78016e+05    9.45603e+05   -5.81751e+04   -7.30649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09306e+04   -5.86496e+06    1.18373e+06   -4.68123e+06   -4.33739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13229e+02   -2.11208e+02   -2.25625e+01    4.80720e-06

Writing checkpoint, step 19081000 at Wed Sep 11 03:20:34 2024


           Step           Time
       19085000    38170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18062e+04    5.96389e+04    4.13271e+04    3.65874e+03   -9.65384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82721e+04    3.77043e+05    9.44988e+05   -5.81675e+04   -7.30457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09506e+04   -5.86471e+06    1.18339e+06   -4.68132e+06   -4.33734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13139e+02   -2.11153e+02   -2.75791e+01    4.81042e-06

           Step           Time
       19090000    38180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16056e+04    6.10022e+04    4.12179e+04    3.64870e+03   -9.70787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81939e+04    3.77384e+05    9.50194e+05   -5.81815e+04   -7.30677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09059e+04   -5.86051e+06    1.18283e+06   -4.67768e+06   -4.33716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.11254e+02    6.73789e+01    4.86381e-06

           Step           Time
       19095000    38190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15261e+04    6.05212e+04    4.15333e+04    3.70701e+03   -9.72106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80199e+04    3.75971e+05    9.50125e+05   -5.81518e+04   -7.30824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08732e+04   -5.86384e+06    1.18177e+06   -4.68207e+06   -4.33715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12710e+02   -2.11039e+02    2.06440e+00    4.79339e-06

           Step           Time
       19100000    38200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18824e+04    5.98135e+04    4.15474e+04    3.67492e+03   -9.36085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83989e+04    3.77819e+05    9.48928e+05   -5.81894e+04   -7.30689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11633e+04   -5.86122e+06    1.18280e+06   -4.67842e+06   -4.33708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.11312e+02    3.05712e+01    4.69893e-06

           Step           Time
       19105000    38210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15326e+04    6.03172e+04    4.14667e+04    3.68372e+03   -9.77291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84512e+04    3.76823e+05    9.49361e+05   -5.81299e+04   -7.30701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08396e+04   -5.86244e+06    1.18298e+06   -4.67945e+06   -4.33695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.10880e+02    4.12596e+01    4.85249e-06

           Step           Time
       19110000    38220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18698e+04    5.98378e+04    4.12596e+04    3.64981e+03   -9.76915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83037e+04    3.77386e+05    9.48972e+05   -5.81898e+04   -7.30802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13500e+04   -5.86335e+06    1.18212e+06   -4.68123e+06   -4.33695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12805e+02   -2.11314e+02    1.31992e+01    4.73396e-06

           Step           Time
       19115000    38230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14057e+04    6.01109e+04    4.15677e+04    3.85510e+03   -9.60775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81844e+04    3.77705e+05    9.49353e+05   -5.81733e+04   -7.30303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13684e+04   -5.85726e+06    1.18667e+06   -4.67059e+06   -4.33687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14009e+02   -2.11194e+02    4.41185e+01    4.75076e-06

           Step           Time
       19120000    38240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20573e+04    6.09140e+04    4.10398e+04    3.81780e+03   -9.59717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80041e+04    3.77057e+05    9.46564e+05   -5.80999e+04   -7.29885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10347e+04   -5.85606e+06    1.18509e+06   -4.67097e+06   -4.33673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13590e+02   -2.10663e+02    1.04551e+01    4.76907e-06

           Step           Time
       19125000    38250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14941e+04    6.02551e+04    4.12866e+04    3.70500e+03   -9.74908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84361e+04    3.77179e+05    9.45306e+05   -5.81084e+04   -7.29981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09795e+04   -5.85903e+06    1.18352e+06   -4.67551e+06   -4.33673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.10725e+02   -1.59111e+01    4.85006e-06

           Step           Time
       19130000    38260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18983e+04    5.99370e+04    4.13569e+04    3.73449e+03   -9.56061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81423e+04    3.77676e+05    9.43702e+05   -5.81511e+04   -7.29748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12088e+04   -5.85754e+06    1.18423e+06   -4.67331e+06   -4.33668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13363e+02   -2.11034e+02   -2.26942e+01    4.86534e-06

           Step           Time
       19135000    38270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17743e+04    5.95008e+04    4.14670e+04    3.84682e+03   -9.74984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82432e+04    3.78255e+05    9.45728e+05   -5.81224e+04   -7.30214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07307e+04   -5.86046e+06    1.18174e+06   -4.67872e+06   -4.33650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12704e+02   -2.10826e+02   -1.92921e+01    4.71180e-06

           Step           Time
       19140000    38280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15814e+04    5.98390e+04    4.09262e+04    3.68956e+03   -9.68021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82097e+04    3.77458e+05    9.43096e+05   -5.81562e+04   -7.29965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10164e+04   -5.86167e+06    1.18056e+06   -4.68110e+06   -4.33640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12392e+02   -2.11071e+02   -8.18467e+01    4.76168e-06

           Step           Time
       19145000    38290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16463e+04    5.99423e+04    4.16270e+04    3.79175e+03   -9.56228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81161e+04    3.77956e+05    9.46727e+05   -5.81685e+04   -7.30511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13937e+04   -5.86164e+06    1.18428e+06   -4.67736e+06   -4.33637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13375e+02   -2.11160e+02   -1.03905e+01    4.81476e-06

           Step           Time
       19150000    38300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19727e+04    6.06430e+04    4.13561e+04    3.70982e+03   -9.57084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81308e+04    3.76752e+05    9.47568e+05   -5.81832e+04   -7.30244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11213e+04   -5.85894e+06    1.18702e+06   -4.67193e+06   -4.33632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14100e+02   -2.11267e+02   -7.55396e+00    4.92474e-06

           Step           Time
       19155000    38310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15197e+04    5.94827e+04    4.14549e+04    3.68473e+03   -9.59851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82383e+04    3.77972e+05    9.52603e+05   -5.82951e+04   -7.31374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11787e+04   -5.86550e+06    1.18195e+06   -4.68355e+06   -4.33624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.12079e+02    4.64172e+01    4.82026e-06

           Step           Time
       19160000    38320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13907e+04    5.98180e+04    4.14278e+04    3.55043e+03   -9.52028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83887e+04    3.77811e+05    9.53226e+05   -5.82033e+04   -7.31405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07560e+04   -5.86541e+06    1.18352e+06   -4.68189e+06   -4.33612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.11412e+02    1.02503e+02    4.81406e-06

           Step           Time
       19165000    38330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17273e+04    6.02126e+04    4.12140e+04    3.77068e+03   -9.72530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80132e+04    3.77445e+05    9.49516e+05   -5.81358e+04   -7.30375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11159e+04   -5.85859e+06    1.18104e+06   -4.67756e+06   -4.33596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12517e+02   -2.10923e+02    1.02225e+01    4.92348e-06

           Step           Time
       19170000    38340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14728e+04    6.07445e+04    4.13017e+04    3.67977e+03   -9.76266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82220e+04    3.77041e+05    9.47578e+05   -5.81911e+04   -7.30325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11918e+04   -5.85997e+06    1.18603e+06   -4.67395e+06   -4.33594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13837e+02   -2.11323e+02   -6.85487e+00    4.90821e-06

           Step           Time
       19175000    38350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17010e+04    6.02890e+04    4.10914e+04    3.70355e+03   -9.55006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81342e+04    3.77617e+05    9.47496e+05   -5.81287e+04   -7.30276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12703e+04   -5.85914e+06    1.18059e+06   -4.67855e+06   -4.33579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12399e+02   -2.10871e+02   -1.00439e+01    4.84269e-06

           Step           Time
       19180000    38360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15157e+04    5.97924e+04    4.14696e+04    3.81853e+03   -9.72444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81660e+04    3.78047e+05    9.45573e+05   -5.80497e+04   -7.30108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13479e+04   -5.85912e+06    1.18235e+06   -4.67677e+06   -4.33571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.10299e+02   -4.38579e+01    4.85014e-06

           Step           Time
       19185000    38370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16587e+04    6.01479e+04    4.10516e+04    3.65520e+03   -9.81326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79742e+04    3.78470e+05    9.43023e+05   -5.81671e+04   -7.30100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13689e+04   -5.86163e+06    1.18021e+06   -4.68142e+06   -4.33562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12298e+02   -2.11150e+02   -6.92867e+01    4.81867e-06

           Step           Time
       19190000    38380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11420e+04    5.98973e+04    4.12692e+04    3.62212e+03   -9.52662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84325e+04    3.78200e+05    9.48719e+05   -5.82023e+04   -7.30871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08609e+04   -5.86430e+06    1.18128e+06   -4.68302e+06   -4.33555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12582e+02   -2.11405e+02    1.71171e+01    4.72177e-06

           Step           Time
       19195000    38390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16409e+04    5.98679e+04    4.09328e+04    3.67023e+03   -9.59983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81589e+04    3.77652e+05    9.47477e+05   -5.81574e+04   -7.30757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08481e+04   -5.86508e+06    1.18122e+06   -4.68386e+06   -4.33546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12565e+02   -2.11080e+02   -3.38394e+01    4.90060e-06

           Step           Time
       19200000    38400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13417e+04    6.01177e+04    4.12825e+04    3.68583e+03   -9.49332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82840e+04    3.77696e+05    9.49262e+05   -5.81785e+04   -7.30842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11810e+04   -5.86324e+06    1.18392e+06   -4.67932e+06   -4.33546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13279e+02   -2.11232e+02    1.78316e+01    4.84479e-06

           Step           Time
       19205000    38410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19053e+04    6.00823e+04    4.09838e+04    3.72482e+03   -9.57208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83448e+04    3.78067e+05    9.45303e+05   -5.80502e+04   -7.29906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12142e+04   -5.85706e+06    1.18386e+06   -4.67319e+06   -4.33526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13264e+02   -2.10303e+02   -1.75311e+01    4.77695e-06

           Step           Time
       19210000    38420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16603e+04    6.01393e+04    4.12815e+04    3.70096e+03   -9.67759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81868e+04    3.78681e+05    9.45821e+05   -5.81863e+04   -7.30342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10351e+04   -5.86078e+06    1.18130e+06   -4.67948e+06   -4.33516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12588e+02   -2.11289e+02   -1.62456e+01    4.79223e-06

           Step           Time
       19215000    38430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13662e+04    6.07021e+04    4.12568e+04    3.69246e+03   -9.59820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82796e+04    3.77732e+05    9.44842e+05   -5.81075e+04   -7.30142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12146e+04   -5.86004e+06    1.18298e+06   -4.67706e+06   -4.33510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.10718e+02   -2.98629e+01    4.81239e-06

           Step           Time
       19220000    38440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18079e+04    5.99769e+04    4.10843e+04    3.71178e+03   -9.67487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82765e+04    3.78440e+05    9.46409e+05   -5.80729e+04   -7.30499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13772e+04   -5.86166e+06    1.18601e+06   -4.67565e+06   -4.33512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13832e+02   -2.10468e+02   -5.16404e+00    4.74520e-06

           Step           Time
       19225000    38450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17341e+04    5.99788e+04    4.15854e+04    3.65407e+03   -9.66533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82854e+04    3.78448e+05    9.42903e+05   -5.81326e+04   -7.29941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12606e+04   -5.85936e+06    1.18314e+06   -4.67622e+06   -4.33495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.10900e+02   -4.37802e+01    4.92111e-06

           Step           Time
       19230000    38460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17222e+04    6.02878e+04    4.09571e+04    3.73750e+03   -9.51822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84276e+04    3.78479e+05    9.49097e+05   -5.82131e+04   -7.31027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13576e+04   -5.86394e+06    1.18201e+06   -4.68193e+06   -4.33485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12774e+02   -2.11484e+02    2.35360e+01    4.74697e-06

           Step           Time
       19235000    38470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17851e+04    5.99025e+04    4.14354e+04    3.82043e+03   -9.65753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83360e+04    3.78267e+05    9.47561e+05   -5.81904e+04   -7.30960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10684e+04   -5.86527e+06    1.18122e+06   -4.68406e+06   -4.33471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12564e+02   -2.11318e+02   -2.03470e+01    4.84951e-06

           Step           Time
       19240000    38480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14549e+04    5.96644e+04    4.13103e+04    3.69939e+03   -9.60285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85085e+04    3.77730e+05    9.46523e+05   -5.82638e+04   -7.30266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09845e+04   -5.86065e+06    1.18630e+06   -4.67435e+06   -4.33472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13909e+02   -2.11852e+02    5.59967e+01    4.79457e-06

           Step           Time
       19245000    38490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15114e+04    5.97984e+04    4.10781e+04    3.66290e+03   -9.67277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83647e+04    3.78729e+05    9.49982e+05   -5.80732e+04   -7.31006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07905e+04   -5.86388e+06    1.18446e+06   -4.67942e+06   -4.33465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13423e+02   -2.10470e+02    3.67913e+00    4.85816e-06

Writing checkpoint, step 19249800 at Wed Sep 11 03:35:33 2024


           Step           Time
       19250000    38500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20759e+04    6.00659e+04    4.12993e+04    3.62484e+03   -9.45430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81990e+04    3.77822e+05    9.48577e+05   -5.82194e+04   -7.30339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11994e+04   -5.85820e+06    1.18456e+06   -4.67364e+06   -4.33454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13450e+02   -2.11529e+02    1.85690e+01    4.78543e-06

           Step           Time
       19255000    38510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16621e+04    6.02995e+04    4.08870e+04    3.69621e+03   -9.58219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82462e+04    3.78363e+05    9.43867e+05   -5.81180e+04   -7.29954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08931e+04   -5.85932e+06    1.18272e+06   -4.67660e+06   -4.33449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.10794e+02   -2.93632e+01    4.81020e-06

           Step           Time
       19260000    38520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16457e+04    5.98304e+04    4.16458e+04    3.62414e+03   -9.60618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82910e+04    3.78128e+05    9.44561e+05   -5.81152e+04   -7.30263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10189e+04   -5.86161e+06    1.18686e+06   -4.67474e+06   -4.33449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14059e+02   -2.10774e+02   -3.33785e+01    4.81929e-06

           Step           Time
       19265000    38530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20091e+04    6.07352e+04    4.11202e+04    3.74142e+03   -9.58604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83639e+04    3.77486e+05    9.44463e+05   -5.80843e+04   -7.29836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10837e+04   -5.85702e+06    1.18351e+06   -4.67351e+06   -4.33433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13172e+02   -2.10550e+02   -9.55615e+00    4.85366e-06

           Step           Time
       19270000    38540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15994e+04    5.97147e+04    4.15101e+04    3.66216e+03   -9.70137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83619e+04    3.79298e+05    9.45323e+05   -5.81734e+04   -7.30821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10237e+04   -5.86559e+06    1.18441e+06   -4.68118e+06   -4.33430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13410e+02   -2.11196e+02   -1.13043e+01    4.83371e-06

           Step           Time
       19275000    38550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12069e+04    6.09091e+04    4.11457e+04    3.46596e+03   -9.61483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82992e+04    3.78814e+05    9.51465e+05   -5.82053e+04   -7.31646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07767e+04   -5.86820e+06    1.18329e+06   -4.68491e+06   -4.33421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13113e+02   -2.11427e+02    4.16320e+01    4.74421e-06

           Step           Time
       19280000    38560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17400e+04    6.06178e+04    4.14093e+04    3.69244e+03   -9.51882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82713e+04    3.78782e+05    9.54066e+05   -5.82014e+04   -7.31022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11920e+04   -5.85817e+06    1.18486e+06   -4.67331e+06   -4.33407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13529e+02   -2.11399e+02    8.89398e+01    4.83165e-06

           Step           Time
       19285000    38570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14431e+04    6.05902e+04    4.14962e+04    3.65495e+03   -9.61697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80752e+04    3.77430e+05    9.47820e+05   -5.81927e+04   -7.30452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07551e+04   -5.86106e+06    1.18685e+06   -4.67421e+06   -4.33409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14056e+02   -2.11335e+02   -6.00463e+00    4.78418e-06

           Step           Time
       19290000    38580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21150e+04    6.02273e+04    4.14929e+04    3.78478e+03   -9.60559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81162e+04    3.76847e+05    9.49887e+05   -5.81693e+04   -7.30925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08764e+04   -5.86368e+06    1.18081e+06   -4.68287e+06   -4.33390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12458e+02   -2.11166e+02    1.63718e+00    4.82663e-06

           Step           Time
       19295000    38590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15774e+04    6.03270e+04    4.12744e+04    3.57633e+03   -9.67203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84881e+04    3.77955e+05    9.48234e+05   -5.81249e+04   -7.30548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13908e+04   -5.86045e+06    1.18233e+06   -4.67812e+06   -4.33386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.10844e+02    2.28258e+01    4.80855e-06

           Step           Time
       19300000    38600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17351e+04    5.99022e+04    4.10756e+04    3.63996e+03   -9.47359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83256e+04    3.78365e+05    9.47886e+05   -5.81589e+04   -7.30710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10967e+04   -5.86270e+06    1.18417e+06   -4.67853e+06   -4.33382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13346e+02   -2.11090e+02    1.59079e+01    4.81224e-06

           Step           Time
       19305000    38610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18000e+04    6.01990e+04    4.11155e+04    3.65297e+03   -9.66617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82715e+04    3.78465e+05    9.52986e+05   -5.81864e+04   -7.31292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11736e+04   -5.86311e+06    1.18400e+06   -4.67911e+06   -4.33363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13301e+02   -2.11290e+02    7.73491e+01    4.78778e-06

           Step           Time
       19310000    38620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17724e+04    6.03411e+04    4.13847e+04    3.64776e+03   -9.56997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84286e+04    3.79555e+05    9.44408e+05   -5.81813e+04   -7.30035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11226e+04   -5.85744e+06    1.18183e+06   -4.67561e+06   -4.33358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12728e+02   -2.11253e+02   -9.19554e+00    4.80440e-06

           Step           Time
       19315000    38630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13798e+04    6.01325e+04    4.12703e+04    3.68155e+03   -9.72116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83939e+04    3.78624e+05    9.46743e+05   -5.81597e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13541e+04   -5.86030e+06    1.18281e+06   -4.67748e+06   -4.33357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.11096e+02    1.75675e+01    4.79927e-06

           Step           Time
       19320000    38640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17127e+04    6.05427e+04    4.11756e+04    3.80207e+03   -9.55084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82659e+04    3.78243e+05    9.47071e+05   -5.81167e+04   -7.30295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12220e+04   -5.85858e+06    1.18498e+06   -4.67360e+06   -4.33339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13562e+02   -2.10784e+02    5.62292e+00    4.84643e-06

           Step           Time
       19325000    38650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15826e+04    6.07083e+04    4.13042e+04    3.48743e+03   -9.58884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85399e+04    3.78632e+05    9.50260e+05   -5.80313e+04   -7.30836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09968e+04   -5.86047e+06    1.18415e+06   -4.67632e+06   -4.33332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.10166e+02    4.15892e+01    4.85613e-06

           Step           Time
       19330000    38660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18018e+04    6.08523e+04    4.12536e+04    3.83024e+03   -9.61051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80040e+04    3.77888e+05    9.40751e+05   -5.80515e+04   -7.29444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09624e+04   -5.85675e+06    1.18367e+06   -4.67308e+06   -4.33334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13214e+02   -2.10313e+02   -9.01894e+01    4.96685e-06

           Step           Time
       19335000    38670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15075e+04    6.04125e+04    4.11743e+04    3.70542e+03   -9.53003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80457e+04    3.77913e+05    9.49130e+05   -5.82045e+04   -7.30877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12327e+04   -5.86339e+06    1.18029e+06   -4.68310e+06   -4.33312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12319e+02   -2.11421e+02    1.98726e+01    4.80108e-06

           Step           Time
       19340000    38680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15065e+04    6.02081e+04    4.14432e+04    3.68768e+03   -9.52984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81986e+04    3.78963e+05    9.50681e+05   -5.81704e+04   -7.31047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08646e+04   -5.86261e+06    1.18003e+06   -4.68258e+06   -4.33304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12252e+02   -2.11173e+02    4.99268e+01    4.79914e-06

           Step           Time
       19345000    38690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16232e+04    6.02649e+04    4.11586e+04    3.68423e+03   -9.56237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82353e+04    3.78473e+05    9.47638e+05   -5.80626e+04   -7.30329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12775e+04   -5.85856e+06    1.18055e+06   -4.67801e+06   -4.33292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12389e+02   -2.10393e+02   -2.20404e+01    4.92070e-06

           Step           Time
       19350000    38700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12078e+04    5.98441e+04    4.15558e+04    3.88090e+03   -9.64730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83558e+04    3.78442e+05    9.43723e+05   -5.81372e+04   -7.30010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15398e+04   -5.85934e+06    1.18028e+06   -4.67906e+06   -4.33286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12317e+02   -2.10933e+02   -6.21809e+01    4.80221e-06

           Step           Time
       19355000    38710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12635e+04    5.97841e+04    4.15232e+04    3.67662e+03   -9.59152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83632e+04    3.78567e+05    9.45631e+05   -5.81445e+04   -7.30096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12189e+04   -5.85867e+06    1.18306e+06   -4.67560e+06   -4.33283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13054e+02   -2.10986e+02    2.06897e+01    4.83854e-06

           Step           Time
       19360000    38720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14467e+04    6.10413e+04    4.12643e+04    3.76018e+03   -9.54870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84059e+04    3.78426e+05    9.45040e+05   -5.81165e+04   -7.29857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12346e+04   -5.85562e+06    1.18443e+06   -4.67119e+06   -4.33269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13415e+02   -2.10783e+02    2.42426e+00    4.77559e-06

           Step           Time
       19365000    38730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18508e+04    6.00395e+04    4.12384e+04    3.77888e+03   -9.55648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82637e+04    3.78873e+05    9.45740e+05   -5.81472e+04   -7.30544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09840e+04   -5.86238e+06    1.18333e+06   -4.67904e+06   -4.33263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.11005e+02   -4.17204e+01    4.72433e-06

           Step           Time
       19370000    38740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16799e+04    5.95143e+04    4.10101e+04    3.80717e+03   -9.64707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84026e+04    3.78909e+05    9.50699e+05   -5.81599e+04   -7.31102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09424e+04   -5.86386e+06    1.17688e+06   -4.68699e+06   -4.33248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11416e+02   -2.11098e+02   -5.73881e+00    4.87864e-06

           Step           Time
       19375000    38750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14392e+04    6.05877e+04    4.11047e+04    3.63564e+03   -9.58611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80954e+04    3.77797e+05    9.47971e+05   -5.80974e+04   -7.30156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11946e+04   -5.85742e+06    1.18074e+06   -4.67668e+06   -4.33245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12438e+02   -2.10644e+02    1.84302e+01    4.77152e-06

           Step           Time
       19380000    38760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14701e+04    6.03597e+04    4.13531e+04    3.73983e+03   -9.70057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82561e+04    3.78520e+05    9.50539e+05   -5.79835e+04   -7.30606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10217e+04   -5.85849e+06    1.18085e+06   -4.67764e+06   -4.33237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.09820e+02    2.20207e+01    4.88788e-06

           Step           Time
       19385000    38770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14958e+04    6.01088e+04    4.15766e+04    3.74856e+03   -9.54753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81294e+04    3.78280e+05    9.49577e+05   -5.82094e+04   -7.30944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08791e+04   -5.86340e+06    1.18335e+06   -4.68006e+06   -4.33227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.11456e+02    2.93094e+01    4.87188e-06

           Step           Time
       19390000    38780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16028e+04    6.00624e+04    4.12032e+04    3.84287e+03   -9.44621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84500e+04    3.78575e+05    9.43245e+05   -5.81693e+04   -7.30152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10689e+04   -5.86108e+06    1.18305e+06   -4.67803e+06   -4.33219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.11165e+02   -5.10006e+01    4.78237e-06

           Step           Time
       19395000    38790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14151e+04    5.88565e+04    4.11390e+04    3.75702e+03   -9.59597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83758e+04    3.78682e+05    9.49926e+05   -5.81362e+04   -7.31345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09067e+04   -5.86813e+06    1.18058e+06   -4.68754e+06   -4.33208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12398e+02   -2.10926e+02   -2.71907e+01    4.81098e-06

           Step           Time
       19400000    38800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19406e+04    6.03190e+04    4.09884e+04    3.60991e+03   -9.62452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84075e+04    3.78798e+05    9.48528e+05   -5.80865e+04   -7.30603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15537e+04   -5.85960e+06    1.18203e+06   -4.67757e+06   -4.33193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12779e+02   -2.10566e+02   -1.22158e+00    4.92604e-06

           Step           Time
       19405000    38810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16581e+04    6.06893e+04    4.12282e+04    3.64433e+03   -9.55356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82507e+04    3.77893e+05    9.44708e+05   -5.81862e+04   -7.30154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08612e+04   -5.86035e+06    1.18256e+06   -4.67779e+06   -4.33195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.11288e+02    4.81822e+00    4.84581e-06

           Step           Time
       19410000    38820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16401e+04    6.00200e+04    4.12996e+04    3.62273e+03   -9.75646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80287e+04    3.76850e+05    9.45200e+05   -5.81167e+04   -7.30025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07952e+04   -5.86066e+06    1.18278e+06   -4.67789e+06   -4.33196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.10784e+02   -2.37486e+01    4.83679e-06

           Step           Time
       19415000    38830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19055e+04    6.03295e+04    4.12019e+04    3.75565e+03   -9.51875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82931e+04    3.77947e+05    9.45447e+05   -5.82769e+04   -7.30365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09785e+04   -5.86159e+06    1.18258e+06   -4.67900e+06   -4.33174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.11947e+02    1.08290e+01    4.97177e-06

Writing checkpoint, step 19418500 at Wed Sep 11 03:50:33 2024


           Step           Time
       19420000    38840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20948e+04    5.95815e+04    4.12059e+04    3.74993e+03   -9.66196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82014e+04    3.77642e+05    9.44597e+05   -5.81619e+04   -7.29975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09654e+04   -5.85954e+06    1.18002e+06   -4.67952e+06   -4.33166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12247e+02   -2.11112e+02   -4.96849e+01    4.81237e-06

           Step           Time
       19425000    38850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15962e+04    5.98573e+04    4.10708e+04    3.82254e+03   -9.51032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80396e+04    3.77439e+05    9.49602e+05   -5.81602e+04   -7.31064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12673e+04   -5.86562e+06    1.18228e+06   -4.68334e+06   -4.33164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.11099e+02    3.10276e+01    4.85062e-06

           Step           Time
       19430000    38860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18156e+04    6.05795e+04    4.13247e+04    3.71630e+03   -9.29603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80739e+04    3.77935e+05    9.45124e+05   -5.81120e+04   -7.29820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14154e+04   -5.85562e+06    1.18287e+06   -4.67275e+06   -4.33149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13001e+02   -2.10751e+02   -2.99534e+01    4.76409e-06

           Step           Time
       19435000    38870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18843e+04    5.96325e+04    4.10897e+04    3.62964e+03   -9.59089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81763e+04    3.77928e+05    9.44133e+05   -5.80913e+04   -7.30084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14253e+04   -5.86062e+06    1.18244e+06   -4.67818e+06   -4.33149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12889e+02   -2.10601e+02   -6.89054e+01    4.78337e-06

           Step           Time
       19440000    38880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19241e+04    6.04010e+04    4.10529e+04    3.63192e+03   -9.50936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83405e+04    3.77638e+05    9.48112e+05   -5.80663e+04   -7.30258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13350e+04   -5.85772e+06    1.18250e+06   -4.67522e+06   -4.33131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12905e+02   -2.10420e+02   -2.12294e+01    4.82388e-06

           Step           Time
       19445000    38890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15457e+04    6.00811e+04    4.15099e+04    3.89618e+03   -9.60430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82321e+04    3.78426e+05    9.48380e+05   -5.81175e+04   -7.30637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10870e+04   -5.86094e+06    1.18553e+06   -4.67541e+06   -4.33124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13706e+02   -2.10790e+02   -2.76048e+01    4.90782e-06

           Step           Time
       19450000    38900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17683e+04    6.02480e+04    4.13201e+04    3.64764e+03   -9.54200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81476e+04    3.78116e+05    9.52406e+05   -5.81054e+04   -7.31239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11272e+04   -5.86326e+06    1.18291e+06   -4.68035e+06   -4.33117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13012e+02   -2.10703e+02    2.41669e+01    4.88034e-06

           Step           Time
       19455000    38910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19602e+04    6.11009e+04    4.09895e+04    3.62411e+03   -9.51077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82317e+04    3.77433e+05    9.47411e+05   -5.81173e+04   -7.30121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09454e+04   -5.85714e+06    1.18314e+06   -4.67400e+06   -4.33109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.10789e+02   -1.79813e+00    4.82870e-06

           Step           Time
       19460000    38920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16337e+04    5.94329e+04    4.13541e+04    3.76449e+03   -9.52014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83342e+04    3.78475e+05    9.50068e+05   -5.81783e+04   -7.30812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10382e+04   -5.86172e+06    1.18065e+06   -4.68107e+06   -4.33101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12414e+02   -2.11231e+02    2.63099e+01    4.83542e-06

           Step           Time
       19465000    38930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18196e+04    6.02632e+04    4.12661e+04    3.59998e+03   -9.76576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82442e+04    3.78404e+05    9.44844e+05   -5.81706e+04   -7.30153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10608e+04   -5.85997e+06    1.18555e+06   -4.67442e+06   -4.33095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13710e+02   -2.11175e+02   -4.67453e+01    4.89788e-06

           Step           Time
       19470000    38940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13937e+04    6.00851e+04    4.11387e+04    3.63640e+03   -9.79632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82836e+04    3.77598e+05    9.50937e+05   -5.81747e+04   -7.31316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09730e+04   -5.86708e+06    1.18243e+06   -4.68465e+06   -4.33077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12886e+02   -2.11205e+02    2.96677e+01    4.82520e-06

           Step           Time
       19475000    38950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15781e+04    6.01319e+04    4.12113e+04    3.51721e+03   -9.47427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82040e+04    3.78314e+05    9.52012e+05   -5.82189e+04   -7.31188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09292e+04   -5.86367e+06    1.18422e+06   -4.67945e+06   -4.33071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.11526e+02    7.37258e+01    4.81365e-06

           Step           Time
       19480000    38960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21439e+04    6.03184e+04    4.13614e+04    3.80277e+03   -9.71140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85582e+04    3.77443e+05    9.46693e+05   -5.81190e+04   -7.30185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12168e+04   -5.85814e+06    1.18425e+06   -4.67389e+06   -4.33068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.10801e+02    1.34792e+00    4.85185e-06

           Step           Time
       19485000    38970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12793e+04    5.99131e+04    4.16262e+04    3.71839e+03   -9.59016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82937e+04    3.78384e+05    9.48767e+05   -5.81375e+04   -7.30872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12028e+04   -5.86326e+06    1.18315e+06   -4.68011e+06   -4.33064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.10935e+02    2.60446e+01    4.82268e-06

           Step           Time
       19490000    38980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21502e+04    5.94787e+04    4.11450e+04    3.63127e+03   -9.50627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84410e+04    3.78212e+05    9.46480e+05   -5.81732e+04   -7.30382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12627e+04   -5.86069e+06    1.18248e+06   -4.67822e+06   -4.33050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.11194e+02   -1.45623e+01    4.86393e-06

           Step           Time
       19495000    38990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18005e+04    6.00506e+04    4.08174e+04    3.63705e+03   -9.77361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81320e+04    3.78006e+05    9.49580e+05   -5.81088e+04   -7.30991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10904e+04   -5.86468e+06    1.18082e+06   -4.68386e+06   -4.33045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12459e+02   -2.10727e+02    4.49369e+00    4.84303e-06

           Step           Time
       19500000    39000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17791e+04    6.00544e+04    4.11870e+04    3.56385e+03   -9.34212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82029e+04    3.77435e+05    9.51725e+05   -5.81631e+04   -7.30519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07829e+04   -5.85797e+06    1.18233e+06   -4.67564e+06   -4.33035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.11121e+02    3.05452e+01    4.80949e-06

           Step           Time
       19505000    39010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17219e+04    5.96619e+04    4.12744e+04    3.67781e+03   -9.53759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83408e+04    3.78933e+05    9.43042e+05   -5.80742e+04   -7.29458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12631e+04   -5.85428e+06    1.18261e+06   -4.67166e+06   -4.33032e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12934e+02   -2.10477e+02   -2.61143e+01    4.85079e-06

           Step           Time
       19510000    39020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12802e+04    6.00424e+04    4.09429e+04    3.67140e+03   -9.60612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81937e+04    3.77941e+05    9.44871e+05   -5.81256e+04   -7.29764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13900e+04   -5.85704e+06    1.18425e+06   -4.67279e+06   -4.33026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.10849e+02   -4.06705e+01    4.74104e-06

           Step           Time
       19515000    39030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12628e+04    5.97043e+04    4.12584e+04    3.70248e+03   -9.51717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82443e+04    3.77723e+05    9.48598e+05   -5.81564e+04   -7.30691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11595e+04   -5.86293e+06    1.18021e+06   -4.68272e+06   -4.33015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12299e+02   -2.11072e+02    1.89387e+01    4.85683e-06

           Step           Time
       19520000    39040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15904e+04    5.95875e+04    4.11353e+04    3.64960e+03   -9.46287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80864e+04    3.78360e+05    9.45019e+05   -5.81662e+04   -7.30378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13172e+04   -5.86266e+06    1.18169e+06   -4.68097e+06   -4.33011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12690e+02   -2.11143e+02   -3.67617e+01    4.87160e-06

           Step           Time
       19525000    39050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15825e+04    5.98315e+04    4.12337e+04    3.55597e+03   -9.45192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81558e+04    3.78237e+05    9.48759e+05   -5.81230e+04   -7.30686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10119e+04   -5.86206e+06    1.18287e+06   -4.67919e+06   -4.32998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.10830e+02   -1.52174e+01    4.79192e-06

           Step           Time
       19530000    39060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17742e+04    6.05713e+04    4.11850e+04    3.63653e+03   -9.79031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82102e+04    3.77779e+05    9.48566e+05   -5.82124e+04   -7.30558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08182e+04   -5.86104e+06    1.17902e+06   -4.68202e+06   -4.32973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11983e+02   -2.11478e+02    1.18688e+01    4.78352e-06

           Step           Time
       19535000    39070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17358e+04    6.02947e+04    4.12375e+04    3.67677e+03   -9.53820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83003e+04    3.79145e+05    9.42758e+05   -5.81274e+04   -7.29905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12625e+04   -5.85830e+06    1.18434e+06   -4.67396e+06   -4.32975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13392e+02   -2.10862e+02   -7.75342e+01    4.79291e-06

           Step           Time
       19540000    39080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12051e+04    6.00971e+04    4.11567e+04    3.66754e+03   -9.57251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84461e+04    3.77555e+05    9.42180e+05   -5.81139e+04   -7.29379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07958e+04   -5.85638e+06    1.18272e+06   -4.67365e+06   -4.32972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.10764e+02   -4.63526e+01    4.80110e-06

           Step           Time
       19545000    39090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16825e+04    5.95696e+04    4.08382e+04    3.68801e+03   -9.51854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82365e+04    3.78012e+05    9.52144e+05   -5.82000e+04   -7.31696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07651e+04   -5.86974e+06    1.18308e+06   -4.68666e+06   -4.32962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.11388e+02    1.59486e+01    4.74466e-06

           Step           Time
       19550000    39100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18971e+04    5.95136e+04    4.13150e+04    3.71714e+03   -9.66415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79801e+04    3.78466e+05    9.45727e+05   -5.80690e+04   -7.30321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10546e+04   -5.86127e+06    1.17976e+06   -4.68152e+06   -4.32955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12179e+02   -2.10439e+02   -9.31923e+01    4.83530e-06

           Step           Time
       19555000    39110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12743e+04    6.01111e+04    4.11099e+04    3.67280e+03   -9.50465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84028e+04    3.78002e+05    9.49271e+05   -5.81083e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13946e+04   -5.85778e+06    1.18355e+06   -4.67423e+06   -4.32941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.10723e+02    1.61922e+01    4.84748e-06

           Step           Time
       19560000    39120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12737e+04    6.04812e+04    4.11507e+04    3.53653e+03   -9.47419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84484e+04    3.77426e+05    9.43961e+05   -5.80534e+04   -7.29858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11250e+04   -5.85870e+06    1.18345e+06   -4.67525e+06   -4.32939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13155e+02   -2.10326e+02   -6.54390e+01    4.82898e-06

           Step           Time
       19565000    39130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17592e+04    6.04759e+04    4.12015e+04    3.67742e+03   -9.56593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84258e+04    3.77622e+05    9.44524e+05   -5.81465e+04   -7.30015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10378e+04   -5.85914e+06    1.18242e+06   -4.67672e+06   -4.32919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.11000e+02   -1.24154e+01    4.91452e-06

           Step           Time
       19570000    39140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16262e+04    5.97942e+04    4.11518e+04    3.70298e+03   -9.51911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82677e+04    3.78072e+05    9.47400e+05   -5.81205e+04   -7.30077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10969e+04   -5.85730e+06    1.18027e+06   -4.67703e+06   -4.32918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12313e+02   -2.10812e+02   -2.44156e-01    4.82674e-06

           Step           Time
       19575000    39150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18948e+04    6.02557e+04    4.12947e+04    3.63575e+03   -9.71708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82779e+04    3.78055e+05    9.44472e+05   -5.81305e+04   -7.29758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11279e+04   -5.85642e+06    1.18226e+06   -4.67415e+06   -4.32892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12842e+02   -2.10884e+02   -1.46511e+01    4.72527e-06

           Step           Time
       19580000    39160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21150e+04    6.00962e+04    4.15203e+04    3.74766e+03   -9.63506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80110e+04    3.78086e+05    9.47936e+05   -5.80926e+04   -7.30381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09609e+04   -5.85906e+06    1.18324e+06   -4.67583e+06   -4.32888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13099e+02   -2.10610e+02   -2.65334e+01    4.82355e-06

           Step           Time
       19585000    39170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14794e+04    6.01096e+04    4.14011e+04    3.65918e+03   -9.76899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83508e+04    3.78926e+05    9.51679e+05   -5.81681e+04   -7.30749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10586e+04   -5.85877e+06    1.18419e+06   -4.67458e+06   -4.32880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13351e+02   -2.11157e+02    8.58572e+01    4.85120e-06

Writing checkpoint, step 19587200 at Wed Sep 11 04:05:34 2024


           Step           Time
       19590000    39180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14759e+04    6.03016e+04    4.12525e+04    3.61285e+03   -9.51296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81952e+04    3.77751e+05    9.54297e+05   -5.81326e+04   -7.31233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13068e+04   -5.86179e+06    1.18372e+06   -4.67806e+06   -4.32876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13228e+02   -2.10899e+02    6.27592e+01    4.81611e-06

           Step           Time
       19595000    39190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17182e+04    5.97823e+04    4.13391e+04    3.65609e+03   -9.49158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83484e+04    3.78063e+05    9.44800e+05   -5.80848e+04   -7.30378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13626e+04   -5.86228e+06    1.18615e+06   -4.67614e+06   -4.32876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13870e+02   -2.10554e+02   -4.97119e+01    4.89858e-06

           Step           Time
       19600000    39200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15064e+04    5.96751e+04    4.12128e+04    3.94455e+03   -9.35324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84016e+04    3.78778e+05    9.47192e+05   -5.82787e+04   -7.30991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11294e+04   -5.86570e+06    1.17914e+06   -4.68657e+06   -4.32847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12014e+02   -2.11960e+02    2.35484e+01    4.76198e-06

           Step           Time
       19605000    39210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15843e+04    6.01673e+04    4.10113e+04    3.55060e+03   -9.52394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83594e+04    3.78871e+05    9.48702e+05   -5.81710e+04   -7.31316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05477e+04   -5.86807e+06    1.18171e+06   -4.68636e+06   -4.32844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12694e+02   -2.11178e+02    2.68520e+01    4.75723e-06

           Step           Time
       19610000    39220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16487e+04    5.95813e+04    4.10005e+04    3.67265e+03   -9.53518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83428e+04    3.78862e+05    9.47190e+05   -5.81582e+04   -7.30691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09842e+04   -5.86332e+06    1.18302e+06   -4.68030e+06   -4.32839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13042e+02   -2.11086e+02   -2.92028e+01    4.86429e-06

           Step           Time
       19615000    39230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16857e+04    6.04262e+04    4.13655e+04    3.64881e+03   -9.45730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83101e+04    3.77990e+05    9.49183e+05   -5.82474e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07293e+04   -5.86118e+06    1.18400e+06   -4.67718e+06   -4.32832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13301e+02   -2.11732e+02    3.13186e+01    4.76435e-06

           Step           Time
       19620000    39240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14780e+04    6.03336e+04    4.06243e+04    3.70889e+03   -9.54855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81573e+04    3.78461e+05    9.44296e+05   -5.81554e+04   -7.30281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10651e+04   -5.86239e+06    1.18088e+06   -4.68152e+06   -4.32827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12475e+02   -2.11065e+02   -3.97051e+01    4.79816e-06

           Step           Time
       19625000    39250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12703e+04    5.95511e+04    4.10179e+04    3.70503e+03   -9.63646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82824e+04    3.78865e+05    9.46014e+05   -5.81512e+04   -7.30988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10662e+04   -5.86790e+06    1.18185e+06   -4.68605e+06   -4.32814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12732e+02   -2.11035e+02   -5.19839e+01    4.84053e-06

           Step           Time
       19630000    39260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14817e+04    6.04801e+04    4.11665e+04    3.81521e+03   -9.47037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83156e+04    3.78245e+05    9.47824e+05   -5.81238e+04   -7.30492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14827e+04   -5.85970e+06    1.17887e+06   -4.68084e+06   -4.32798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11943e+02   -2.10835e+02   -8.74227e+00    4.72035e-06

           Step           Time
       19635000    39270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15009e+04    5.97807e+04    4.13018e+04    3.59342e+03   -9.66798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82554e+04    3.78579e+05    9.47522e+05   -5.82107e+04   -7.30745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11808e+04   -5.86362e+06    1.18349e+06   -4.68013e+06   -4.32803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.11466e+02   -2.78306e+01    4.81560e-06

           Step           Time
       19640000    39280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16302e+04    5.98748e+04    4.09979e+04    3.70428e+03   -9.51875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82927e+04    3.78895e+05    9.47545e+05   -5.81684e+04   -7.30965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12381e+04   -5.86515e+06    1.18017e+06   -4.68498e+06   -4.32786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12289e+02   -2.11159e+02    5.84184e+00    4.80673e-06

           Step           Time
       19645000    39290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13892e+04    6.07411e+04    4.16358e+04    3.69854e+03   -9.61525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83015e+04    3.78243e+05    9.47643e+05   -5.81099e+04   -7.30450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11418e+04   -5.85943e+06    1.18216e+06   -4.67726e+06   -4.32779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12815e+02   -2.10735e+02    4.98162e+00    4.89984e-06

           Step           Time
       19650000    39300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17368e+04    6.09694e+04    4.10090e+04    3.61997e+03   -9.62850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81366e+04    3.78453e+05    9.47069e+05   -5.80678e+04   -7.30396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13395e+04   -5.85932e+06    1.18364e+06   -4.67568e+06   -4.32771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.10430e+02   -2.80136e+01    4.78117e-06

           Step           Time
       19655000    39310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16710e+04    6.07697e+04    4.12542e+04    3.69605e+03   -9.74319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82966e+04    3.78301e+05    9.47161e+05   -5.81430e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10304e+04   -5.86114e+06    1.18358e+06   -4.67756e+06   -4.32760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.10975e+02   -1.40755e+01    4.87283e-06

           Step           Time
       19660000    39320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16841e+04    5.97674e+04    4.11633e+04    3.71594e+03   -9.73883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83821e+04    3.77783e+05    9.46746e+05   -5.81398e+04   -7.30868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11752e+04   -5.86615e+06    1.17936e+06   -4.68678e+06   -4.32747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12074e+02   -2.10952e+02   -3.36318e+01    4.88853e-06

           Step           Time
       19665000    39330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18561e+04    6.02631e+04    4.12786e+04    3.64686e+03   -9.41975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81195e+04    3.78166e+05    9.48300e+05   -5.82187e+04   -7.30889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09558e+04   -5.86394e+06    1.18448e+06   -4.67946e+06   -4.32745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13429e+02   -2.11524e+02    7.98306e+00    4.83504e-06

           Step           Time
       19670000    39340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15158e+04    6.06799e+04    4.13133e+04    3.70653e+03   -9.93593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82197e+04    3.78422e+05    9.47279e+05   -5.82140e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13105e+04   -5.85929e+06    1.18569e+06   -4.67360e+06   -4.32740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13748e+02   -2.11490e+02    3.28161e+01    4.83216e-06

           Step           Time
       19675000    39350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21822e+04    5.99978e+04    4.12325e+04    3.59886e+03   -9.63729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82433e+04    3.78911e+05    9.49600e+05   -5.81795e+04   -7.30906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10639e+04   -5.86205e+06    1.18522e+06   -4.67682e+06   -4.32728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.11240e+02    1.00940e+01    4.88181e-06

           Step           Time
       19680000    39360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14639e+04    6.05454e+04    4.12375e+04    3.60170e+03   -9.46403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84379e+04    3.78637e+05    9.45578e+05   -5.81731e+04   -7.30396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10693e+04   -5.86103e+06    1.18370e+06   -4.67732e+06   -4.32713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13223e+02   -2.11193e+02    2.79841e+01    4.85931e-06

           Step           Time
       19685000    39370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19202e+04    6.04188e+04    4.10236e+04    3.63810e+03   -9.53739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81111e+04    3.78249e+05    9.47305e+05   -5.81118e+04   -7.30645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12804e+04   -5.86216e+06    1.18014e+06   -4.68202e+06   -4.32708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12279e+02   -2.10749e+02   -3.02053e+01    4.83725e-06

           Step           Time
       19690000    39380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20179e+04    6.06253e+04    4.13335e+04    3.57814e+03   -9.54657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81682e+04    3.78266e+05    9.49273e+05   -5.81576e+04   -7.30478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10726e+04   -5.85815e+06    1.18399e+06   -4.67415e+06   -4.32695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13300e+02   -2.11080e+02    2.62303e+01    4.82735e-06

           Step           Time
       19695000    39390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20648e+04    6.01096e+04    4.15195e+04    3.73428e+03   -9.62829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82069e+04    3.78869e+05    9.44810e+05   -5.81359e+04   -7.29925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05637e+04   -5.85714e+06    1.18282e+06   -4.67432e+06   -4.32688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.10924e+02   -6.51259e+01    4.78277e-06

           Step           Time
       19700000    39400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12885e+04    6.05449e+04    4.11860e+04    3.75283e+03   -9.73543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82713e+04    3.77794e+05    9.47267e+05   -5.82043e+04   -7.30403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12431e+04   -5.86062e+06    1.18574e+06   -4.67489e+06   -4.32692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13760e+02   -2.11420e+02    1.34688e+01    4.84137e-06

           Step           Time
       19705000    39410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22554e+04    6.06655e+04    4.12425e+04    3.49749e+03   -9.42584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79794e+04    3.77814e+05    9.49838e+05   -5.81128e+04   -7.30496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12561e+04   -5.85796e+06    1.18272e+06   -4.67524e+06   -4.32672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12961e+02   -2.10756e+02    6.56456e+00    4.82764e-06

           Step           Time
       19710000    39420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14562e+04    5.99687e+04    4.10611e+04    3.58602e+03   -9.52953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82462e+04    3.78210e+05    9.48738e+05   -5.81621e+04   -7.30970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10119e+04   -5.86511e+06    1.18294e+06   -4.68217e+06   -4.32670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.11113e+02    4.84870e+00    4.79198e-06

           Step           Time
       19715000    39430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11943e+04    6.00290e+04    4.14408e+04    3.55001e+03   -9.40633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82669e+04    3.78276e+05    9.46565e+05   -5.81141e+04   -7.30142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13051e+04   -5.85831e+06    1.18057e+06   -4.67774e+06   -4.32666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.10766e+02   -1.10042e+01    4.85726e-06

           Step           Time
       19720000    39440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15737e+04    6.06946e+04    4.11429e+04    3.58485e+03   -9.57200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79711e+04    3.78501e+05    9.51778e+05   -5.81792e+04   -7.31154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09846e+04   -5.86306e+06    1.18084e+06   -4.68222e+06   -4.32647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12465e+02   -2.11238e+02    9.20987e+00    4.85876e-06

           Step           Time
       19725000    39450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13399e+04    5.97541e+04    4.09912e+04    3.62076e+03   -9.53003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84349e+04    3.78041e+05    9.48113e+05   -5.81467e+04   -7.30531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09594e+04   -5.86173e+06    1.18280e+06   -4.67893e+06   -4.32644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.11002e+02   -2.44542e+01    4.98330e-06

           Step           Time
       19730000    39460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15341e+04    5.96862e+04    4.11606e+04    3.70306e+03   -9.43603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85473e+04    3.77484e+05    9.49124e+05   -5.81326e+04   -7.30454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08225e+04   -5.86004e+06    1.17762e+06   -4.68242e+06   -4.32631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11614e+02   -2.10899e+02    2.26014e+01    4.82526e-06

           Step           Time
       19735000    39470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20708e+04    6.01925e+04    4.13102e+04    3.59388e+03   -9.67110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81792e+04    3.77982e+05    9.49504e+05   -5.80962e+04   -7.30646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10273e+04   -5.86037e+06    1.18309e+06   -4.67728e+06   -4.32618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.10636e+02   -7.52103e+00    4.85719e-06

           Step           Time
       19740000    39480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14508e+04    5.97340e+04    4.12862e+04    3.55741e+03   -9.57763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84377e+04    3.78021e+05    9.46881e+05   -5.82047e+04   -7.30623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09422e+04   -5.86371e+06    1.17876e+06   -4.68494e+06   -4.32610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11915e+02   -2.11423e+02    8.76835e-01    4.91790e-06

           Step           Time
       19745000    39490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16699e+04    6.00902e+04    4.09799e+04    3.82676e+03   -9.57276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84248e+04    3.77789e+05    9.48648e+05   -5.81330e+04   -7.30364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10914e+04   -5.85883e+06    1.18476e+06   -4.67407e+06   -4.32607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13503e+02   -2.10903e+02    3.86515e+01    4.81389e-06

           Step           Time
       19750000    39500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16545e+04    5.94813e+04    4.13361e+04    3.68196e+03   -9.40649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85268e+04    3.78745e+05    9.50740e+05   -5.81658e+04   -7.31084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11278e+04   -5.86312e+06    1.18218e+06   -4.68093e+06   -4.32597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12821e+02   -2.11140e+02    5.01411e+01    4.83151e-06

           Step           Time
       19755000    39510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12878e+04    6.04833e+04    4.12638e+04    3.57916e+03   -9.47109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84824e+04    3.77706e+05    9.50952e+05   -5.81898e+04   -7.31091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08371e+04   -5.86398e+06    1.18515e+06   -4.67882e+06   -4.32588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13606e+02   -2.11314e+02    8.00442e+01    4.84186e-06

Writing checkpoint, step 19755900 at Wed Sep 11 04:20:33 2024


           Step           Time
       19760000    39520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16050e+04    5.97928e+04    4.14100e+04    3.74824e+03   -9.74077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82673e+04    3.78366e+05    9.50769e+05   -5.80970e+04   -7.30574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12138e+04   -5.85841e+06    1.18465e+06   -4.67376e+06   -4.32580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13472e+02   -2.10642e+02    4.52368e+01    4.89989e-06

           Step           Time
       19765000    39530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16621e+04    6.03171e+04    4.11183e+04    3.49994e+03   -9.54930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84065e+04    3.78522e+05    9.45262e+05   -5.81478e+04   -7.30292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12398e+04   -5.86059e+06    1.18343e+06   -4.67717e+06   -4.32575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13150e+02   -2.11010e+02   -1.64185e+01    4.81252e-06

           Step           Time
       19770000    39540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20926e+04    6.07395e+04    4.12182e+04    3.81573e+03   -9.68241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82527e+04    3.77941e+05    9.45821e+05   -5.81763e+04   -7.29972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10153e+04   -5.85669e+06    1.18411e+06   -4.67258e+06   -4.32561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13330e+02   -2.11217e+02   -5.46619e+00    4.84719e-06

           Step           Time
       19775000    39550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18626e+04    6.03627e+04    4.14497e+04    3.75425e+03   -9.64748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81927e+04    3.78020e+05    9.47492e+05   -5.81164e+04   -7.30288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11255e+04   -5.85838e+06    1.18380e+06   -4.67458e+06   -4.32556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13249e+02   -2.10782e+02   -2.37850e+01    4.96535e-06

           Step           Time
       19780000    39560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17966e+04    5.96206e+04    4.13761e+04    3.81042e+03   -9.54104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82655e+04    3.78082e+05    9.46630e+05   -5.81444e+04   -7.30391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11918e+04   -5.86083e+06    1.18311e+06   -4.67772e+06   -4.32551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.10985e+02   -9.82168e+00    4.73655e-06

           Step           Time
       19785000    39570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21427e+04    5.95468e+04    4.12031e+04    3.53940e+03   -9.41137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81357e+04    3.78262e+05    9.48753e+05   -5.81805e+04   -7.30603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10822e+04   -5.86096e+06    1.18219e+06   -4.67877e+06   -4.32533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12822e+02   -2.11247e+02    1.84957e+01    4.85943e-06

           Step           Time
       19790000    39580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21638e+04    5.95413e+04    4.11819e+04    3.55090e+03   -9.66998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82735e+04    3.78126e+05    9.44281e+05   -5.81133e+04   -7.29582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13502e+04   -5.85513e+06    1.18256e+06   -4.67257e+06   -4.32526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.10760e+02    5.02832e+00    4.78435e-06

           Step           Time
       19795000    39590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17694e+04    6.04215e+04    4.10002e+04    3.52217e+03   -9.51508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83096e+04    3.78050e+05    9.42409e+05   -5.80755e+04   -7.29585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07744e+04   -5.85718e+06    1.18239e+06   -4.67480e+06   -4.32521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.10486e+02   -5.38540e+01    4.74655e-06

           Step           Time
       19800000    39600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16192e+04    6.01110e+04    4.11939e+04    3.62090e+03   -9.53217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84619e+04    3.77738e+05    9.46624e+05   -5.81093e+04   -7.30280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08938e+04   -5.86018e+06    1.18112e+06   -4.67906e+06   -4.32511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12539e+02   -2.10731e+02    7.63652e+00    4.85687e-06

           Step           Time
       19805000    39610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15015e+04    5.94464e+04    4.08968e+04    3.80363e+03   -9.47492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82348e+04    3.77340e+05    9.45370e+05   -5.81497e+04   -7.30635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08620e+04   -5.86652e+06    1.17926e+06   -4.68725e+06   -4.32511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12048e+02   -2.11024e+02   -6.51684e+01    4.79071e-06

           Step           Time
       19810000    39620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16548e+04    5.99483e+04    4.12035e+04    3.61181e+03   -9.57069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82819e+04    3.77376e+05    9.50247e+05   -5.81936e+04   -7.30912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08121e+04   -5.86375e+06    1.18175e+06   -4.68200e+06   -4.32492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.11342e+02    2.96665e+01    4.90246e-06

           Step           Time
       19815000    39630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15917e+04    5.97389e+04    4.12253e+04    3.81883e+03   -9.59024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83963e+04    3.78028e+05    9.47798e+05   -5.81800e+04   -7.30816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13016e+04   -5.86404e+06    1.18460e+06   -4.67944e+06   -4.32491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13460e+02   -2.11243e+02    1.28223e+01    4.76825e-06

           Step           Time
       19820000    39640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16352e+04    5.95126e+04    4.15855e+04    3.76956e+03   -9.52999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85622e+04    3.78024e+05    9.45529e+05   -5.81185e+04   -7.29801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09822e+04   -5.85606e+06    1.18268e+06   -4.67338e+06   -4.32481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.10797e+02   -2.22482e+01    4.89183e-06

           Step           Time
       19825000    39650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15264e+04    6.00438e+04    4.12261e+04    3.80030e+03   -9.51973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84359e+04    3.77745e+05    9.49368e+05   -5.81888e+04   -7.30492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09737e+04   -5.85951e+06    1.17967e+06   -4.67983e+06   -4.32473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12157e+02   -2.11307e+02    5.48118e+01    4.85307e-06

           Step           Time
       19830000    39660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18722e+04    6.01868e+04    4.14732e+04    3.80969e+03   -9.66233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80825e+04    3.77903e+05    9.44588e+05   -5.81277e+04   -7.30025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12815e+04   -5.85885e+06    1.18578e+06   -4.67307e+06   -4.32468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13772e+02   -2.10864e+02   -5.06454e+01    4.88851e-06

           Step           Time
       19835000    39670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19445e+04    5.95755e+04    4.12517e+04    3.58786e+03   -9.40628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82312e+04    3.77644e+05    9.47306e+05   -5.81100e+04   -7.30546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10380e+04   -5.86240e+06    1.17826e+06   -4.68413e+06   -4.32460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11784e+02   -2.10736e+02   -5.64872e+01    4.74552e-06

           Step           Time
       19840000    39680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14620e+04    6.06164e+04    4.11763e+04    3.70411e+03   -9.36859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80216e+04    3.78268e+05    9.47082e+05   -5.81176e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09075e+04   -5.86041e+06    1.17908e+06   -4.68133e+06   -4.32446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11999e+02   -2.10791e+02   -4.86669e+01    4.79852e-06

           Step           Time
       19845000    39690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19179e+04    5.99057e+04    4.12227e+04    3.67080e+03   -9.50406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82109e+04    3.78251e+05    9.43351e+05   -5.81121e+04   -7.29462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11015e+04   -5.85461e+06    1.18098e+06   -4.67362e+06   -4.32445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12503e+02   -2.10751e+02   -6.30273e+01    4.82032e-06

           Step           Time
       19850000    39700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19041e+04    6.05187e+04    4.13538e+04    3.48691e+03   -9.41709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81489e+04    3.77365e+05    9.46351e+05   -5.81562e+04   -7.30318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.04965e+04   -5.86112e+06    1.18423e+06   -4.67689e+06   -4.32430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13363e+02   -2.11070e+02    2.74650e+00    4.86121e-06

           Step           Time
       19855000    39710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17800e+04    6.04104e+04    4.15290e+04    3.73147e+03   -9.52872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83653e+04    3.77896e+05    9.47909e+05   -5.81886e+04   -7.30955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10649e+04   -5.86458e+06    1.18145e+06   -4.68313e+06   -4.32420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12628e+02   -2.11306e+02    4.03167e+00    4.73619e-06

           Step           Time
       19860000    39720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19310e+04    6.03824e+04    4.09883e+04    3.68143e+03   -9.47838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81001e+04    3.77439e+05    9.50632e+05   -5.81859e+04   -7.30692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10839e+04   -5.86035e+06    1.18538e+06   -4.67497e+06   -4.32416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13667e+02   -2.11286e+02    2.77801e+01    4.81091e-06

           Step           Time
       19865000    39730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14800e+04    6.05389e+04    4.13635e+04    3.73649e+03   -9.67604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80793e+04    3.78268e+05    9.52577e+05   -5.82294e+04   -7.31247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08777e+04   -5.86346e+06    1.18054e+06   -4.68291e+06   -4.32403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12387e+02   -2.11602e+02    5.37289e+01    4.81163e-06

           Step           Time
       19870000    39740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17723e+04    6.00876e+04    4.12239e+04    3.76228e+03   -9.51737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82626e+04    3.78075e+05    9.48820e+05   -5.82162e+04   -7.30648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08548e+04   -5.86135e+06    1.18191e+06   -4.67944e+06   -4.32399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12749e+02   -2.11506e+02    2.98713e+01    4.85432e-06

           Step           Time
       19875000    39750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14800e+04    5.94288e+04    4.10230e+04    3.63510e+03   -9.48728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82173e+04    3.78085e+05    9.47654e+05   -5.81914e+04   -7.30680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11750e+04   -5.86378e+06    1.18248e+06   -4.68130e+06   -4.32401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.11326e+02   -1.18403e+01    4.86359e-06

           Step           Time
       19880000    39760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10512e+04    6.07329e+04    4.15039e+04    3.56400e+03   -9.49229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81247e+04    3.78139e+05    9.48933e+05   -5.81670e+04   -7.30459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09289e+04   -5.85927e+06    1.18263e+06   -4.67664e+06   -4.32389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.11149e+02    2.15729e+01    4.80422e-06

           Step           Time
       19885000    39770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18081e+04    6.05575e+04    4.11234e+04    3.73460e+03   -9.63322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83270e+04    3.78054e+05    9.48263e+05   -5.81668e+04   -7.30569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12584e+04   -5.86036e+06    1.18039e+06   -4.67998e+06   -4.32368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12345e+02   -2.11148e+02    9.79828e+00    4.78082e-06

           Step           Time
       19890000    39780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14785e+04    5.96405e+04    4.12917e+04    3.67612e+03   -9.57710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82104e+04    3.79165e+05    9.47333e+05   -5.81402e+04   -7.30641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10511e+04   -5.86228e+06    1.18254e+06   -4.67974e+06   -4.32372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.10955e+02    2.59550e+00    4.82794e-06

           Step           Time
       19895000    39790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17600e+04    5.96411e+04    4.12170e+04    3.51516e+03   -9.72179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83095e+04    3.77856e+05    9.46908e+05   -5.80946e+04   -7.30794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13947e+04   -5.86515e+06    1.18318e+06   -4.68198e+06   -4.32362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13083e+02   -2.10624e+02   -5.08425e+01    4.81198e-06

           Step           Time
       19900000    39800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15627e+04    6.00421e+04    4.09683e+04    3.72796e+03   -9.48051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82547e+04    3.77548e+05    9.49309e+05   -5.81495e+04   -7.30723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13078e+04   -5.86214e+06    1.18204e+06   -4.68010e+06   -4.32351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12782e+02   -2.11022e+02    1.43260e+01    4.80275e-06

           Step           Time
       19905000    39810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15316e+04    6.03203e+04    4.12841e+04    3.57849e+03   -9.54535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82933e+04    3.78251e+05    9.46421e+05   -5.81590e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12089e+04   -5.86184e+06    1.18122e+06   -4.68062e+06   -4.32337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12567e+02   -2.11091e+02   -2.14023e+01    4.77465e-06

           Step           Time
       19910000    39820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15011e+04    6.02082e+04    4.09903e+04    3.69375e+03   -9.58446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81646e+04    3.77734e+05    9.47339e+05   -5.81255e+04   -7.30052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09926e+04   -5.85761e+06    1.18353e+06   -4.67408e+06   -4.32337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.10849e+02    1.73804e+01    4.82298e-06

           Step           Time
       19915000    39830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15311e+04    5.98991e+04    4.08059e+04    3.53554e+03   -9.52635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82288e+04    3.78528e+05    9.50230e+05   -5.82046e+04   -7.31860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07734e+04   -5.87280e+06    1.17939e+06   -4.69341e+06   -4.32315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12081e+02   -2.11422e+02   -5.10212e+00    4.86416e-06

           Step           Time
       19920000    39840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18339e+04    5.96805e+04    4.10774e+04    3.58860e+03   -9.63895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83617e+04    3.77773e+05    9.50380e+05   -5.81621e+04   -7.31215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08145e+04   -5.86644e+06    1.18269e+06   -4.68376e+06   -4.32310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12953e+02   -2.11114e+02    2.61455e+01    4.80338e-06

Writing checkpoint, step 19924500 at Wed Sep 11 04:35:33 2024


           Step           Time
       19925000    39850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17736e+04    5.97858e+04    4.12805e+04    3.79838e+03   -9.49525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82017e+04    3.78288e+05    9.46843e+05   -5.81632e+04   -7.30463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12057e+04   -5.86111e+06    1.18175e+06   -4.67936e+06   -4.32305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.11121e+02    3.76631e+00    4.86370e-06

           Step           Time
       19930000    39860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14536e+04    6.02851e+04    4.13323e+04    3.61753e+03   -9.70635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84953e+04    3.78122e+05    9.46723e+05   -5.82153e+04   -7.30214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10036e+04   -5.85903e+06    1.18034e+06   -4.67870e+06   -4.32298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12332e+02   -2.11499e+02    5.14706e+01    4.80640e-06

           Step           Time
       19935000    39870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17191e+04    5.96696e+04    4.14359e+04    3.61631e+03   -9.59633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83495e+04    3.77490e+05    9.45001e+05   -5.81481e+04   -7.29810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08471e+04   -5.85772e+06    1.18219e+06   -4.67553e+06   -4.32292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.11012e+02    1.02687e+01    4.86591e-06

           Step           Time
       19940000    39880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15484e+04    6.05751e+04    4.10270e+04    3.61307e+03   -9.54143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83028e+04    3.77544e+05    9.48908e+05   -5.81480e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08820e+04   -5.86060e+06    1.18614e+06   -4.67446e+06   -4.32285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13868e+02   -2.11011e+02    4.01000e+01    4.86466e-06

           Step           Time
       19945000    39890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18926e+04    6.07687e+04    4.14251e+04    3.73117e+03   -9.64065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81785e+04    3.78433e+05    9.50644e+05   -5.81805e+04   -7.30654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11104e+04   -5.85818e+06    1.18443e+06   -4.67375e+06   -4.32266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13415e+02   -2.11247e+02    4.28632e+01    4.91261e-06

           Step           Time
       19950000    39900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12641e+04    5.97208e+04    4.11318e+04    3.81296e+03   -9.62691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85602e+04    3.78135e+05    9.51155e+05   -5.81594e+04   -7.31214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11765e+04   -5.86497e+06    1.17846e+06   -4.68651e+06   -4.32260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11836e+02   -2.11094e+02    5.72029e+01    4.82619e-06

           Step           Time
       19955000    39910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17393e+04    5.99790e+04    4.08508e+04    3.77338e+03   -9.59333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84106e+04    3.78550e+05    9.55241e+05   -5.81506e+04   -7.31756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13210e+04   -5.86544e+06    1.18676e+06   -4.67868e+06   -4.32259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14032e+02   -2.11030e+02    1.10783e+02    4.84370e-06

           Step           Time
       19960000    39920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16832e+04    6.10184e+04    4.09278e+04    3.54318e+03   -9.55795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82823e+04    3.78845e+05    9.49794e+05   -5.81682e+04   -7.30592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10840e+04   -5.85847e+06    1.18339e+06   -4.67508e+06   -4.32249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13140e+02   -2.11158e+02    5.93825e+01    4.90145e-06

           Step           Time
       19965000    39930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19304e+04    5.94349e+04    4.08743e+04    3.67234e+03   -9.39242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83540e+04    3.78961e+05    9.46252e+05   -5.82198e+04   -7.30585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12291e+04   -5.86276e+06    1.18267e+06   -4.68008e+06   -4.32243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.11532e+02   -1.43919e+01    4.78237e-06

           Step           Time
       19970000    39940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15645e+04    6.01301e+04    4.10454e+04    3.71899e+03   -9.64776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83644e+04    3.77884e+05    9.44764e+05   -5.81142e+04   -7.29892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13516e+04   -5.85786e+06    1.18177e+06   -4.67608e+06   -4.32241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12712e+02   -2.10766e+02   -5.44988e+01    4.78062e-06

           Step           Time
       19975000    39950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21533e+04    6.04945e+04    4.12901e+04    3.65760e+03   -9.64953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81431e+04    3.78877e+05    9.49313e+05   -5.81562e+04   -7.31072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10299e+04   -5.86357e+06    1.18541e+06   -4.67815e+06   -4.32223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13676e+02   -2.11071e+02   -8.20922e+00    4.82674e-06

           Step           Time
       19980000    39960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13466e+04    6.02522e+04    4.11367e+04    3.68483e+03   -9.62981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84754e+04    3.77858e+05    9.47525e+05   -5.81785e+04   -7.30490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08522e+04   -5.86157e+06    1.18416e+06   -4.67741e+06   -4.32226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13343e+02   -2.11232e+02    5.12487e+01    4.83836e-06

           Step           Time
       19985000    39970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16796e+04    6.01532e+04    4.10773e+04    3.62726e+03   -9.55533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83996e+04    3.77999e+05    9.48192e+05   -5.81884e+04   -7.30798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08254e+04   -5.86377e+06    1.18008e+06   -4.68369e+06   -4.32208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12264e+02   -2.11304e+02   -4.66742e-01    4.91843e-06

           Step           Time
       19990000    39980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17891e+04    6.03509e+04    4.11082e+04    3.56472e+03   -9.47065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79810e+04    3.78511e+05    9.44733e+05   -5.81172e+04   -7.30038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10778e+04   -5.85885e+06    1.18290e+06   -4.67595e+06   -4.32196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.10788e+02   -2.70088e+01    4.80319e-06

           Step           Time
       19995000    39990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17372e+04    5.96162e+04    4.09097e+04    3.56739e+03   -9.43732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81918e+04    3.78698e+05    9.47791e+05   -5.80930e+04   -7.30156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15076e+04   -5.85707e+06    1.18187e+06   -4.67520e+06   -4.32196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12738e+02   -2.10612e+02    2.58517e+01    4.88222e-06

           Step           Time
       20000000    40000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22179e+04    5.99664e+04    4.12453e+04    3.64406e+03   -9.55789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79444e+04    3.78090e+05    9.44653e+05   -5.80724e+04   -7.29811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12056e+04   -5.85677e+06    1.18399e+06   -4.67278e+06   -4.32184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.10463e+02   -7.08100e+01    4.83439e-06

           Step           Time
       20005000    40010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18411e+04    6.03244e+04    4.09798e+04    3.64241e+03   -9.48125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81670e+04    3.77949e+05    9.48016e+05   -5.81533e+04   -7.30737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10042e+04   -5.86308e+06    1.18572e+06   -4.67736e+06   -4.32174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13757e+02   -2.11049e+02   -2.07849e+01    4.83666e-06

           Step           Time
       20010000    40020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17292e+04    5.92243e+04    4.15422e+04    3.79712e+03   -9.65776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82516e+04    3.78711e+05    9.51226e+05   -5.81554e+04   -7.31300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08758e+04   -5.86546e+06    1.18329e+06   -4.68218e+06   -4.32160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13112e+02   -2.11065e+02    3.06053e+01    4.75528e-06

           Step           Time
       20015000    40030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13680e+04    6.01178e+04    4.11553e+04    3.64534e+03   -9.65357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83027e+04    3.79048e+05    9.47355e+05   -5.80892e+04   -7.30390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12881e+04   -5.85937e+06    1.18271e+06   -4.67666e+06   -4.32163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12959e+02   -2.10585e+02    8.78415e+00    4.83477e-06

           Step           Time
       20020000    40040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16245e+04    5.94565e+04    4.09836e+04    3.63429e+03   -9.49618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83499e+04    3.78406e+05    9.51269e+05   -5.81251e+04   -7.30386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08587e+04   -5.85690e+06    1.18116e+06   -4.67574e+06   -4.32153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12549e+02   -2.10845e+02    5.34323e+01    4.80659e-06

           Step           Time
       20025000    40050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17970e+04    5.97825e+04    4.13210e+04    3.66800e+03   -9.71145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82190e+04    3.78628e+05    9.45208e+05   -5.81269e+04   -7.30026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10998e+04   -5.85837e+06    1.18348e+06   -4.67489e+06   -4.32149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.10859e+02   -2.85772e+01    4.92426e-06

           Step           Time
       20030000    40060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18498e+04    5.99115e+04    4.07184e+04    3.69699e+03   -9.47711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81568e+04    3.78336e+05    9.47594e+05   -5.81342e+04   -7.30705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09687e+04   -5.86343e+06    1.17874e+06   -4.68469e+06   -4.32127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11908e+02   -2.10912e+02   -3.12045e+01    4.77374e-06

           Step           Time
       20035000    40070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16317e+04    6.02985e+04    4.11213e+04    3.75989e+03   -9.46768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80896e+04    3.78733e+05    9.49196e+05   -5.81528e+04   -7.30498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13065e+04   -5.85846e+06    1.18255e+06   -4.67591e+06   -4.32127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.11046e+02    3.48946e+01    4.86436e-06

           Step           Time
       20040000    40080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16722e+04    6.03295e+04    4.13207e+04    3.70437e+03   -9.76509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83076e+04    3.77641e+05    9.43904e+05   -5.81472e+04   -7.30024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13821e+04   -5.85989e+06    1.18408e+06   -4.67581e+06   -4.32121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13323e+02   -2.11005e+02   -9.25010e+00    4.81667e-06

           Step           Time
       20045000    40090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15046e+04    6.00343e+04    4.12337e+04    3.67802e+03   -9.47290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84912e+04    3.78800e+05    9.47403e+05   -5.81059e+04   -7.30360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08832e+04   -5.85916e+06    1.18367e+06   -4.67548e+06   -4.32113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13215e+02   -2.10706e+02    2.67775e+01    4.82887e-06

           Step           Time
       20050000    40100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17053e+04    5.98925e+04    4.14202e+04    3.81870e+03   -9.57192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83724e+04    3.78617e+05    9.50020e+05   -5.82313e+04   -7.31124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12865e+04   -5.86391e+06    1.18371e+06   -4.68020e+06   -4.32105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13225e+02   -2.11615e+02    6.82813e+01    4.81554e-06

           Step           Time
       20055000    40110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18196e+04    6.04327e+04    4.07781e+04    3.80734e+03   -9.52266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81224e+04    3.77609e+05    9.48583e+05   -5.81603e+04   -7.30283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11522e+04   -5.85821e+06    1.18257e+06   -4.67564e+06   -4.32094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.11101e+02    1.05504e+01    4.79649e-06

           Step           Time
       20060000    40120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15214e+04    5.99803e+04    4.12673e+04    3.73003e+03   -9.60181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82086e+04    3.77524e+05    9.46807e+05   -5.81036e+04   -7.30468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14703e+04   -5.86188e+06    1.18175e+06   -4.68013e+06   -4.32087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.10690e+02   -1.56180e+01    4.82170e-06

           Step           Time
       20065000    40130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17190e+04    6.01206e+04    4.11800e+04    3.64260e+03   -9.55659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82772e+04    3.78355e+05    9.49077e+05   -5.81606e+04   -7.30506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10920e+04   -5.85931e+06    1.17967e+06   -4.67964e+06   -4.32068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12154e+02   -2.11103e+02    2.42945e+01    4.83371e-06

           Step           Time
       20070000    40140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14649e+04    6.00548e+04    4.11482e+04    3.65387e+03   -9.58563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82812e+04    3.77609e+05    9.46727e+05   -5.80938e+04   -7.30646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09967e+04   -5.86421e+06    1.18327e+06   -4.68094e+06   -4.32070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13107e+02   -2.10619e+02   -4.56445e+01    4.87939e-06

           Step           Time
       20075000    40150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22108e+04    6.06443e+04    4.08840e+04    3.68535e+03   -9.45259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82226e+04    3.77320e+05    9.46207e+05   -5.82072e+04   -7.30062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12114e+04   -5.85789e+06    1.18259e+06   -4.67530e+06   -4.32055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12928e+02   -2.11441e+02    3.41791e+01    4.80155e-06

           Step           Time
       20080000    40160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19015e+04    6.05810e+04    4.12800e+04    3.69071e+03   -9.54497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82307e+04    3.77297e+05    9.43388e+05   -5.81678e+04   -7.29577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13780e+04   -5.85574e+06    1.18205e+06   -4.67369e+06   -4.32048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12786e+02   -2.11155e+02   -6.53725e+01    4.86987e-06

           Step           Time
       20085000    40170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16563e+04    5.95015e+04    4.11044e+04    3.75707e+03   -9.64747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83213e+04    3.77317e+05    9.48952e+05   -5.80928e+04   -7.30923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13679e+04   -5.86500e+06    1.17956e+06   -4.68544e+06   -4.32045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12126e+02   -2.10611e+02   -1.77102e+01    4.78587e-06

           Step           Time
       20090000    40180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16127e+04    5.98252e+04    4.10321e+04    3.72082e+03   -9.48117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83819e+04    3.78091e+05    9.51323e+05   -5.81703e+04   -7.31178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13953e+04   -5.86405e+06    1.18365e+06   -4.68040e+06   -4.32036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.11173e+02    4.82735e+01    4.77623e-06

Writing checkpoint, step 20093400 at Wed Sep 11 04:50:34 2024


           Step           Time
       20095000    40190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15669e+04    6.02822e+04    4.11886e+04    3.74666e+03   -9.35963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81770e+04    3.78141e+05    9.44979e+05   -5.82133e+04   -7.30254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07280e+04   -5.86131e+06    1.18165e+06   -4.67966e+06   -4.32020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12678e+02   -2.11485e+02   -2.61836e+01    4.84948e-06

           Step           Time
       20100000    40200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20164e+04    5.97040e+04    4.10991e+04    3.65805e+03   -9.41328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83263e+04    3.78288e+05    9.45861e+05   -5.80903e+04   -7.30376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11519e+04   -5.86116e+06    1.18275e+06   -4.67841e+06   -4.32011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.10593e+02   -4.77938e+01    4.81769e-06

           Step           Time
       20105000    40210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15867e+04    6.06745e+04    4.12132e+04    3.69161e+03   -9.33397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83474e+04    3.77870e+05    9.43529e+05   -5.80524e+04   -7.29655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13874e+04   -5.85564e+06    1.18539e+06   -4.67025e+06   -4.32011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13669e+02   -2.10318e+02   -4.52510e+01    4.87283e-06

           Step           Time
       20110000    40220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15913e+04    6.04447e+04    4.10003e+04    3.60743e+03   -9.46696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81909e+04    3.78178e+05    9.46226e+05   -5.81281e+04   -7.30103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10420e+04   -5.85834e+06    1.18560e+06   -4.67274e+06   -4.31999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13724e+02   -2.10867e+02   -1.60485e+00    4.81063e-06

           Step           Time
       20115000    40230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15572e+04    6.06859e+04    4.12441e+04    3.67406e+03   -9.49744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81411e+04    3.77829e+05    9.46216e+05   -5.81727e+04   -7.30181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13266e+04   -5.85881e+06    1.18370e+06   -4.67511e+06   -4.31987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.11190e+02   -1.55167e+01    4.82525e-06

           Step           Time
       20120000    40240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16169e+04    6.01666e+04    4.09518e+04    3.67787e+03   -9.52934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80913e+04    3.77388e+05    9.48373e+05   -5.81347e+04   -7.30651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06205e+04   -5.86329e+06    1.17916e+06   -4.68413e+06   -4.31980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12020e+02   -2.10915e+02    2.86994e+01    4.77755e-06

           Step           Time
       20125000    40250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17260e+04    5.93213e+04    4.10627e+04    3.62971e+03   -9.33577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84391e+04    3.77537e+05    9.47315e+05   -5.81958e+04   -7.30719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11382e+04   -5.86455e+06    1.17992e+06   -4.68463e+06   -4.31973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12222e+02   -2.11358e+02    8.01091e+00    4.87514e-06

           Step           Time
       20130000    40260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16282e+04    5.97388e+04    4.10812e+04    3.75586e+03   -9.57031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83640e+04    3.78252e+05    9.49732e+05   -5.82283e+04   -7.30840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11836e+04   -5.86246e+06    1.18427e+06   -4.67819e+06   -4.31963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13371e+02   -2.11594e+02    5.86605e+01    4.85839e-06

           Step           Time
       20135000    40270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16045e+04    5.95004e+04    4.10933e+04    3.72238e+03   -9.32210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81821e+04    3.77369e+05    9.48904e+05   -5.81295e+04   -7.30623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11523e+04   -5.86216e+06    1.18096e+06   -4.68120e+06   -4.31959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12497e+02   -2.10877e+02    4.11494e+01    4.88393e-06

           Step           Time
       20140000    40280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17587e+04    6.00119e+04    4.12515e+04    3.59824e+03   -9.63160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81645e+04    3.77740e+05    9.45568e+05   -5.81149e+04   -7.30094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11550e+04   -5.85944e+06    1.18508e+06   -4.67436e+06   -4.31946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13587e+02   -2.10771e+02   -2.21473e+01    4.82049e-06

           Step           Time
       20145000    40290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12968e+04    5.91995e+04    4.12467e+04    3.65393e+03   -9.29479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81036e+04    3.77460e+05    9.44066e+05   -5.81435e+04   -7.30554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12662e+04   -5.86668e+06    1.18212e+06   -4.68456e+06   -4.31944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12805e+02   -2.10979e+02   -7.02939e+01    4.82766e-06

           Step           Time
       20150000    40300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12745e+04    6.00690e+04    4.11604e+04    3.62760e+03   -9.61477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81897e+04    3.77618e+05    9.48532e+05   -5.80972e+04   -7.30701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08169e+04   -5.86344e+06    1.18058e+06   -4.68285e+06   -4.31931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12397e+02   -2.10643e+02   -7.03757e+00    4.81381e-06

           Step           Time
       20155000    40310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17324e+04    6.04396e+04    4.10697e+04    3.70770e+03   -9.40695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83318e+04    3.77961e+05    9.48549e+05   -5.81790e+04   -7.30557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08501e+04   -5.86051e+06    1.18621e+06   -4.67430e+06   -4.31914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13886e+02   -2.11236e+02    1.81487e+01    4.87106e-06

           Step           Time
       20160000    40320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16916e+04    5.92092e+04    4.11355e+04    3.69937e+03   -9.65536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82304e+04    3.78026e+05    9.51612e+05   -5.81648e+04   -7.30732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10825e+04   -5.86046e+06    1.18164e+06   -4.67882e+06   -4.31917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.11133e+02    9.33980e+01    4.80662e-06

           Step           Time
       20165000    40330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18767e+04    6.00152e+04    4.12559e+04    3.62203e+03   -9.65440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80964e+04    3.77757e+05    9.52358e+05   -5.82448e+04   -7.30831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08349e+04   -5.86039e+06    1.18140e+06   -4.67899e+06   -4.31899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.11714e+02    4.68461e+01    4.80021e-06

           Step           Time
       20170000    40340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19446e+04    6.04401e+04    4.12671e+04    3.68165e+03   -9.59036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81773e+04    3.77428e+05    9.46896e+05   -5.81695e+04   -7.30629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08015e+04   -5.86342e+06    1.18587e+06   -4.67755e+06   -4.31892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13796e+02   -2.11167e+02   -7.25880e+00    4.76870e-06

           Step           Time
       20175000    40350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16742e+04    5.99129e+04    4.11034e+04    3.57479e+03   -9.30157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81990e+04    3.77009e+05    9.45853e+05   -5.80980e+04   -7.30558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08273e+04   -5.86483e+06    1.18188e+06   -4.68294e+06   -4.31886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12741e+02   -2.10649e+02   -4.22088e+01    4.73571e-06

           Step           Time
       20180000    40360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15671e+04    5.96126e+04    4.09912e+04    3.59018e+03   -9.54776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83407e+04    3.77476e+05    9.47007e+05   -5.81535e+04   -7.30831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09500e+04   -5.86647e+06    1.17917e+06   -4.68730e+06   -4.31874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12024e+02   -2.11051e+02   -2.97589e+01    4.81810e-06

           Step           Time
       20185000    40370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18721e+04    6.04394e+04    4.09961e+04    3.59650e+03   -9.50597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80922e+04    3.77350e+05    9.50226e+05   -5.81968e+04   -7.30856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11333e+04   -5.86255e+06    1.18267e+06   -4.67988e+06   -4.31867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12949e+02   -2.11365e+02    5.28839e+01    4.80046e-06

           Step           Time
       20190000    40380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14695e+04    5.97782e+04    4.12392e+04    3.77822e+03   -9.50235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80474e+04    3.77490e+05    9.48618e+05   -5.80830e+04   -7.30369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10419e+04   -5.85981e+06    1.18105e+06   -4.67876e+06   -4.31863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12520e+02   -2.10540e+02   -2.50493e+01    4.76948e-06

           Step           Time
       20195000    40390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16346e+04    6.02922e+04    4.10486e+04    3.58270e+03   -9.45288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84362e+04    3.77635e+05    9.49235e+05   -5.81365e+04   -7.30577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07842e+04   -5.86071e+06    1.18050e+06   -4.68021e+06   -4.31850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12376e+02   -2.10928e+02    3.29153e+01    4.77481e-06

           Step           Time
       20200000    40400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18351e+04    5.99699e+04    4.09370e+04    3.63367e+03   -9.32791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81083e+04    3.77531e+05    9.47628e+05   -5.81025e+04   -7.30265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11604e+04   -5.85927e+06    1.18064e+06   -4.67864e+06   -4.31836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12411e+02   -2.10681e+02   -7.84220e+00    4.82122e-06

           Step           Time
       20205000    40410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19563e+04    5.97306e+04    4.14231e+04    3.70417e+03   -9.65849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82403e+04    3.77553e+05    9.49849e+05   -5.81847e+04   -7.30865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10181e+04   -5.86302e+06    1.18691e+06   -4.67611e+06   -4.31845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14072e+02   -2.11277e+02    2.05554e+01    4.89859e-06

           Step           Time
       20210000    40420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19764e+04    6.00635e+04    4.10193e+04    3.52163e+03   -9.41817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83800e+04    3.77121e+05    9.47208e+05   -5.81734e+04   -7.30249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06740e+04   -5.86012e+06    1.18036e+06   -4.67976e+06   -4.31826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12339e+02   -2.11195e+02   -1.42456e+01    4.85077e-06

           Step           Time
       20215000    40430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18611e+04    5.99448e+04    4.09370e+04    3.71512e+03   -9.60603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80193e+04    3.78519e+05    9.49327e+05   -5.81412e+04   -7.30999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12368e+04   -5.86418e+06    1.17927e+06   -4.68491e+06   -4.31805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12049e+02   -2.10962e+02   -1.24005e+01    4.76037e-06

           Step           Time
       20220000    40440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16666e+04    6.04049e+04    4.10511e+04    3.57996e+03   -9.62998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82994e+04    3.77966e+05    9.46515e+05   -5.81451e+04   -7.30302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10352e+04   -5.86028e+06    1.18256e+06   -4.67772e+06   -4.31799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.10991e+02   -1.61970e+01    4.71360e-06

           Step           Time
       20225000    40450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16973e+04    5.95833e+04    4.15386e+04    3.75979e+03   -9.42228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83727e+04    3.78115e+05    9.48262e+05   -5.80959e+04   -7.30577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10356e+04   -5.86092e+06    1.18191e+06   -4.67901e+06   -4.31799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12749e+02   -2.10634e+02   -1.27799e+01    4.74297e-06

           Step           Time
       20230000    40460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17122e+04    6.00431e+04    4.08385e+04    3.59259e+03   -9.67093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84427e+04    3.77741e+05    9.43510e+05   -5.80926e+04   -7.29758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13879e+04   -5.85807e+06    1.18326e+06   -4.67481e+06   -4.31794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.10610e+02   -3.88502e+01    4.79536e-06

           Step           Time
       20235000    40470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16261e+04    6.02832e+04    4.13567e+04    3.52596e+03   -9.46266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83999e+04    3.77441e+05    9.46674e+05   -5.81477e+04   -7.30116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11648e+04   -5.85830e+06    1.18156e+06   -4.67674e+06   -4.31783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12656e+02   -2.11009e+02   -4.20207e-01    4.78486e-06

           Step           Time
       20240000    40480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17490e+04    5.97196e+04    4.10504e+04    3.68678e+03   -9.62486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84446e+04    3.77892e+05    9.47968e+05   -5.81802e+04   -7.30260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12112e+04   -5.85869e+06    1.18376e+06   -4.67492e+06   -4.31770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.11245e+02    2.75822e+01    4.78096e-06

           Step           Time
       20245000    40490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11984e+04    6.01547e+04    4.12918e+04    3.73063e+03   -9.68924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83204e+04    3.78294e+05    9.48400e+05   -5.81884e+04   -7.30642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10664e+04   -5.86184e+06    1.18256e+06   -4.67928e+06   -4.31760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.11304e+02    7.06271e+01    4.69819e-06

           Step           Time
       20250000    40500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21427e+04    6.02685e+04    4.10089e+04    3.65254e+03   -9.42557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81650e+04    3.77509e+05    9.47163e+05   -5.81757e+04   -7.30379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13876e+04   -5.86010e+06    1.17979e+06   -4.68031e+06   -4.31749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12188e+02   -2.11212e+02   -4.51600e+00    4.75650e-06

           Step           Time
       20255000    40510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12423e+04    5.99065e+04    4.15570e+04    3.63425e+03   -9.48917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83766e+04    3.78235e+05    9.51560e+05   -5.81466e+04   -7.30779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09754e+04   -5.85994e+06    1.18111e+06   -4.67883e+06   -4.31739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12536e+02   -2.11001e+02    4.69943e+01    4.79444e-06

           Step           Time
       20260000    40520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13149e+04    6.03528e+04    4.11350e+04    3.60489e+03   -9.54525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83129e+04    3.78056e+05    9.51295e+05   -5.80711e+04   -7.30613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09791e+04   -5.85869e+06    1.18162e+06   -4.67707e+06   -4.31730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12672e+02   -2.10454e+02    5.76805e+01    4.80571e-06

Writing checkpoint, step 20262000 at Wed Sep 11 05:05:34 2024


           Step           Time
       20265000    40530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18869e+04    6.01619e+04    4.11239e+04    3.69046e+03   -9.47268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82689e+04    3.77660e+05    9.44364e+05   -5.81761e+04   -7.30167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09784e+04   -5.86118e+06    1.18262e+06   -4.67856e+06   -4.31720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.11215e+02   -2.26591e+01    4.81593e-06

           Step           Time
       20270000    40540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20370e+04    5.98095e+04    4.07942e+04    3.52425e+03   -9.36185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84378e+04    3.78378e+05    9.51014e+05   -5.81738e+04   -7.30812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08625e+04   -5.86080e+06    1.18743e+06   -4.67337e+06   -4.31715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14209e+02   -2.11199e+02    7.69462e+01    4.80116e-06

           Step           Time
       20275000    40550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19235e+04    6.03976e+04    4.15701e+04    3.78289e+03   -9.50377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85935e+04    3.77940e+05    9.45836e+05   -5.81318e+04   -7.30195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12355e+04   -5.85831e+06    1.18644e+06   -4.67187e+06   -4.31698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13946e+02   -2.10894e+02   -2.76384e+01    4.76921e-06

           Step           Time
       20280000    40560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16790e+04    6.00633e+04    4.12127e+04    3.70851e+03   -9.40097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81672e+04    3.78310e+05    9.46441e+05   -5.82247e+04   -7.30582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14513e+04   -5.86241e+06    1.18258e+06   -4.67983e+06   -4.31696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.11568e+02   -5.73891e+00    4.82145e-06

           Step           Time
       20285000    40570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15154e+04    6.03979e+04    4.09097e+04    3.66215e+03   -9.49140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80734e+04    3.77882e+05    9.46837e+05   -5.81830e+04   -7.30492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10114e+04   -5.86231e+06    1.18489e+06   -4.67742e+06   -4.31692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13536e+02   -2.11265e+02   -1.14476e+01    4.87629e-06

           Step           Time
       20290000    40580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17981e+04    6.01036e+04    4.09621e+04    3.73610e+03   -9.34308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81408e+04    3.78650e+05    9.48208e+05   -5.81615e+04   -7.30585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.17645e+04   -5.86000e+06    1.18320e+06   -4.67680e+06   -4.31682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13089e+02   -2.11109e+02   -1.02702e+01    4.83780e-06

           Step           Time
       20295000    40590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16999e+04    5.94481e+04    4.11905e+04    3.68525e+03   -9.46043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81764e+04    3.78600e+05    9.42620e+05   -5.81553e+04   -7.29751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10985e+04   -5.85861e+06    1.18115e+06   -4.67746e+06   -4.31674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12547e+02   -2.11064e+02   -4.40229e+01    4.79583e-06

           Step           Time
       20300000    40600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18530e+04    5.98935e+04    4.10176e+04    3.62308e+03   -9.50314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82428e+04    3.77579e+05    9.43348e+05   -5.82066e+04   -7.30403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09320e+04   -5.86525e+06    1.18309e+06   -4.68216e+06   -4.31662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.11436e+02   -4.32667e+01    4.79193e-06

           Step           Time
       20305000    40610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14576e+04    6.02458e+04    4.08200e+04    3.68724e+03   -9.41789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85273e+04    3.78621e+05    9.47654e+05   -5.81882e+04   -7.30043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12128e+04   -5.85581e+06    1.18030e+06   -4.67551e+06   -4.31652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12323e+02   -2.11303e+02    4.14232e+01    4.78817e-06

           Step           Time
       20310000    40620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15961e+04    6.03979e+04    4.11202e+04    3.71549e+03   -9.38281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82210e+04    3.77830e+05    9.50104e+05   -5.81377e+04   -7.30846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13506e+04   -5.86165e+06    1.18639e+06   -4.67526e+06   -4.31656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13934e+02   -2.10937e+02    3.80020e+01    4.85429e-06

           Step           Time
       20315000    40630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18901e+04    6.04462e+04    4.08847e+04    3.60860e+03   -9.53976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83219e+04    3.77797e+05    9.49322e+05   -5.81601e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08401e+04   -5.86140e+06    1.18456e+06   -4.67684e+06   -4.31640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.11099e+02    5.08840e+01    4.80949e-06

           Step           Time
       20320000    40640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16192e+04    5.94921e+04    4.12541e+04    3.75912e+03   -9.54870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81185e+04    3.78510e+05    9.49057e+05   -5.81362e+04   -7.30936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08016e+04   -5.86443e+06    1.17935e+06   -4.68508e+06   -4.31632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12072e+02   -2.10926e+02   -1.00559e+01    4.80797e-06

           Step           Time
       20325000    40650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19472e+04    6.01580e+04    4.11290e+04    3.49563e+03   -9.41330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83788e+04    3.78004e+05    9.50691e+05   -5.82712e+04   -7.31016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11705e+04   -5.86288e+06    1.18199e+06   -4.68088e+06   -4.31624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12770e+02   -2.11905e+02    5.45685e+01    4.75221e-06

           Step           Time
       20330000    40660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16088e+04    6.08599e+04    4.11590e+04    3.64829e+03   -9.51378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82336e+04    3.78197e+05    9.44784e+05   -5.81784e+04   -7.30204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10869e+04   -5.86015e+06    1.18303e+06   -4.67712e+06   -4.31610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.11232e+02   -2.04340e+01    4.80727e-06

           Step           Time
       20335000    40670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16058e+04    6.00811e+04    4.10617e+04    3.67499e+03   -9.38968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82790e+04    3.78860e+05    9.44669e+05   -5.81852e+04   -7.30106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11342e+04   -5.85927e+06    1.18421e+06   -4.67506e+06   -4.31607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13356e+02   -2.11281e+02   -1.45760e+01    4.72403e-06

           Step           Time
       20340000    40680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18518e+04    6.01542e+04    4.10324e+04    3.72647e+03   -9.58865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84581e+04    3.78622e+05    9.44331e+05   -5.81463e+04   -7.30088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14602e+04   -5.85898e+06    1.18388e+06   -4.67510e+06   -4.31590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13270e+02   -2.10999e+02   -2.82477e+01    4.78681e-06

           Step           Time
       20345000    40690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17334e+04    6.03964e+04    4.11241e+04    3.67330e+03   -9.49935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82592e+04    3.78117e+05    9.44654e+05   -5.80823e+04   -7.29822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13967e+04   -5.85645e+06    1.18520e+06   -4.67126e+06   -4.31586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13618e+02   -2.10535e+02   -2.93538e+01    4.85200e-06

           Step           Time
       20350000    40700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15881e+04    5.96015e+04    4.08826e+04    3.53954e+03   -9.56780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82713e+04    3.79283e+05    9.48610e+05   -5.81093e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12945e+04   -5.85830e+06    1.17948e+06   -4.67882e+06   -4.31576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12106e+02   -2.10731e+02   -7.20089e+00    4.85386e-06

           Step           Time
       20355000    40710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18506e+04    6.04716e+04    4.11610e+04    3.67596e+03   -9.49845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80458e+04    3.78129e+05    9.43966e+05   -5.81334e+04   -7.29871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08386e+04   -5.85820e+06    1.18250e+06   -4.67570e+06   -4.31566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12905e+02   -2.10906e+02   -7.47752e+01    4.76686e-06

           Step           Time
       20360000    40720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17457e+04    5.95596e+04    4.15135e+04    3.67403e+03   -9.41940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82183e+04    3.78534e+05    9.47561e+05   -5.81619e+04   -7.30340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15314e+04   -5.85864e+06    1.17890e+06   -4.67974e+06   -4.31557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11952e+02   -2.11112e+02   -1.04150e+01    4.82825e-06

           Step           Time
       20365000    40730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18399e+04    6.04489e+04    4.11859e+04    3.58378e+03   -9.51106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82764e+04    3.78562e+05    9.47078e+05   -5.81512e+04   -7.30168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10304e+04   -5.85733e+06    1.18176e+06   -4.67557e+06   -4.31544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12709e+02   -2.11034e+02    3.36034e+01    4.77771e-06

           Step           Time
       20370000    40740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14540e+04    5.96863e+04    4.14367e+04    3.62338e+03   -9.56509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83673e+04    3.78406e+05    9.42498e+05   -5.81547e+04   -7.30050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10925e+04   -5.86165e+06    1.18079e+06   -4.68086e+06   -4.31547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12452e+02   -2.11060e+02   -2.84224e+01    4.78889e-06

           Step           Time
       20375000    40750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18435e+04    5.98347e+04    4.12598e+04    3.70053e+03   -9.67078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82538e+04    3.78081e+05    9.49633e+05   -5.81439e+04   -7.30248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12967e+04   -5.85639e+06    1.18459e+06   -4.67180e+06   -4.31530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13457e+02   -2.10981e+02    4.63829e+01    4.83420e-06

           Step           Time
       20380000    40760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15960e+04    6.03892e+04    4.12955e+04    3.63959e+03   -9.58829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81044e+04    3.78287e+05    9.46061e+05   -5.81622e+04   -7.30220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08919e+04   -5.85968e+06    1.18090e+06   -4.67878e+06   -4.31526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12480e+02   -2.11114e+02   -1.57274e+01    4.72943e-06

           Step           Time
       20385000    40770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17174e+04    5.98713e+04    4.12336e+04    3.59877e+03   -9.43486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81766e+04    3.78800e+05    9.45960e+05   -5.82129e+04   -7.30678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08534e+04   -5.86422e+06    1.17960e+06   -4.68462e+06   -4.31511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12137e+02   -2.11482e+02   -1.67933e+01    4.78420e-06

           Step           Time
       20390000    40780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15565e+04    6.00750e+04    4.11058e+04    3.76212e+03   -9.29096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82676e+04    3.78287e+05    9.48484e+05   -5.81422e+04   -7.30625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10338e+04   -5.86111e+06    1.18134e+06   -4.67978e+06   -4.31505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12596e+02   -2.10969e+02    1.24752e+01    4.75739e-06

           Step           Time
       20395000    40790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14133e+04    6.00713e+04    4.09540e+04    3.85729e+03   -9.62118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84798e+04    3.78882e+05    9.49714e+05   -5.81195e+04   -7.31127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08543e+04   -5.86478e+06    1.18235e+06   -4.68244e+06   -4.31501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12864e+02   -2.10805e+02    1.24252e+01    4.75450e-06

           Step           Time
       20400000    40800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16641e+04    5.98292e+04    4.11075e+04    3.72271e+03   -9.38737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82932e+04    3.78912e+05    9.50778e+05   -5.82382e+04   -7.31139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11049e+04   -5.86360e+06    1.18340e+06   -4.68020e+06   -4.31487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.11666e+02    3.55287e+01    4.83552e-06

           Step           Time
       20405000    40810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13463e+04    6.08280e+04    4.05530e+04    3.47567e+03   -9.30719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83780e+04    3.78358e+05    9.49711e+05   -5.80829e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14160e+04   -5.85594e+06    1.18250e+06   -4.67344e+06   -4.31476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12904e+02   -2.10539e+02    4.45093e+01    4.82787e-06

           Step           Time
       20410000    40820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17019e+04    6.02183e+04    4.12284e+04    3.69899e+03   -9.51796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80280e+04    3.78512e+05    9.46927e+05   -5.81369e+04   -7.30478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13491e+04   -5.86077e+06    1.18148e+06   -4.67929e+06   -4.31470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.10931e+02   -6.02183e+01    4.75087e-06

           Step           Time
       20415000    40830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12333e+04    6.04616e+04    4.10551e+04    3.62415e+03   -9.44731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81301e+04    3.78669e+05    9.45449e+05   -5.82231e+04   -7.30389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09013e+04   -5.86203e+06    1.18223e+06   -4.67980e+06   -4.31466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12834e+02   -2.11556e+02    1.93284e+01    4.80610e-06

           Step           Time
       20420000    40840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17836e+04    6.03256e+04    4.09605e+04    3.62078e+03   -9.37996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83038e+04    3.78390e+05    9.51498e+05   -5.81165e+04   -7.30825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13918e+04   -5.85947e+06    1.18339e+06   -4.67608e+06   -4.31452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13140e+02   -2.10783e+02    5.04512e+01    4.82739e-06

           Step           Time
       20425000    40850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13365e+04    6.05154e+04    4.05273e+04    3.61604e+03   -9.36159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82673e+04    3.78474e+05    9.47531e+05   -5.81447e+04   -7.30355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13925e+04   -5.85940e+06    1.17941e+06   -4.67999e+06   -4.31438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12086e+02   -2.10987e+02    9.62096e+00    4.69084e-06

           Step           Time
       20430000    40860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18694e+04    6.01439e+04    4.10576e+04    3.72160e+03   -9.42022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84405e+04    3.78360e+05    9.47549e+05   -5.80884e+04   -7.30650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09487e+04   -5.86192e+06    1.18624e+06   -4.67568e+06   -4.31437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13894e+02   -2.10580e+02   -1.82991e+01    4.87721e-06

Writing checkpoint, step 20430800 at Wed Sep 11 05:20:34 2024


           Step           Time
       20435000    40870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18985e+04    6.00883e+04    4.12054e+04    3.73581e+03   -9.58455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82397e+04    3.78821e+05    9.48351e+05   -5.81863e+04   -7.30298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10726e+04   -5.85734e+06    1.18349e+06   -4.67385e+06   -4.31417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.11289e+02    1.16049e+01    4.77934e-06

           Step           Time
       20440000    40880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20991e+04    5.94825e+04    4.09836e+04    3.67187e+03   -9.45041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82576e+04    3.77937e+05    9.46620e+05   -5.81848e+04   -7.30309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11333e+04   -5.86054e+06    1.18528e+06   -4.67526e+06   -4.31414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13640e+02   -2.11278e+02   -2.14952e+01    4.86913e-06

           Step           Time
       20445000    40890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18869e+04    6.03509e+04    4.10869e+04    3.71265e+03   -9.31334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82828e+04    3.78549e+05    9.50160e+05   -5.81463e+04   -7.30779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09934e+04   -5.86023e+06    1.18711e+06   -4.67312e+06   -4.31408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14123e+02   -2.10999e+02    5.73289e+01    4.81101e-06

           Step           Time
       20450000    40900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14663e+04    6.01180e+04    4.09339e+04    3.57754e+03   -9.38149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84198e+04    3.78350e+05    9.47125e+05   -5.81381e+04   -7.30498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10931e+04   -5.86142e+06    1.18179e+06   -4.67963e+06   -4.31396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.10940e+02    3.01929e+01    4.82767e-06

           Step           Time
       20455000    40910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17679e+04    5.96704e+04    4.11067e+04    3.65828e+03   -9.52323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85427e+04    3.78378e+05    9.47072e+05   -5.81584e+04   -7.30484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13840e+04   -5.86094e+06    1.18384e+06   -4.67711e+06   -4.31393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13258e+02   -2.11087e+02    1.67187e+01    4.75834e-06

           Step           Time
       20460000    40920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16081e+04    5.99743e+04    4.08788e+04    3.62255e+03   -9.45496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83445e+04    3.78941e+05    9.52477e+05   -5.81682e+04   -7.31195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11833e+04   -5.86254e+06    1.18323e+06   -4.67931e+06   -4.31379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13097e+02   -2.11157e+02    8.01453e+01    4.86080e-06

           Step           Time
       20465000    40930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16034e+04    5.95524e+04    4.10425e+04    3.53544e+03   -9.38588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83365e+04    3.77555e+05    9.43134e+05   -5.81130e+04   -7.29842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10197e+04   -5.86014e+06    1.17988e+06   -4.68026e+06   -4.31375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12210e+02   -2.10758e+02   -7.95506e+01    4.80495e-06

           Step           Time
       20470000    40940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14506e+04    6.04383e+04    4.05379e+04    3.52943e+03   -9.37718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82842e+04    3.78346e+05    9.44368e+05   -5.81595e+04   -7.30000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12107e+04   -5.85937e+06    1.18000e+06   -4.67938e+06   -4.31364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12242e+02   -2.11095e+02   -1.66881e+01    4.81911e-06

           Step           Time
       20475000    40950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19210e+04    5.92432e+04    4.11221e+04    3.70955e+03   -9.52513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83303e+04    3.78838e+05    9.45658e+05   -5.80805e+04   -7.30294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08445e+04   -5.86088e+06    1.18114e+06   -4.67973e+06   -4.31349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12546e+02   -2.10522e+02   -3.51297e+01    4.82752e-06

           Step           Time
       20480000    40960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18145e+04    5.93362e+04    4.12004e+04    3.74846e+03   -9.47030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83821e+04    3.78649e+05    9.44325e+05   -5.81816e+04   -7.30629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09524e+04   -5.86554e+06    1.18296e+06   -4.68258e+06   -4.31342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.11255e+02   -3.47921e+01    4.87499e-06

           Step           Time
       20485000    40970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15078e+04    6.07293e+04    4.08584e+04    3.61913e+03   -9.39942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81424e+04    3.77860e+05    9.46532e+05   -5.81618e+04   -7.30576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11256e+04   -5.86294e+06    1.18314e+06   -4.67980e+06   -4.31334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.11112e+02   -2.23793e+01    4.78591e-06

           Step           Time
       20490000    40980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18665e+04    6.07094e+04    4.10812e+04    3.64398e+03   -9.42690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80229e+04    3.77639e+05    9.45481e+05   -5.81685e+04   -7.30457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11464e+04   -5.86258e+06    1.18504e+06   -4.67754e+06   -4.31320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13575e+02   -2.11160e+02   -5.59539e+01    4.79389e-06

           Step           Time
       20495000    40990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16015e+04    6.01337e+04    4.10826e+04    3.59537e+03   -9.46827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82339e+04    3.77742e+05    9.47917e+05   -5.81349e+04   -7.30568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12245e+04   -5.86175e+06    1.18454e+06   -4.67721e+06   -4.31316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.10916e+02   -9.31904e+00    4.76218e-06

           Step           Time
       20500000    41000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16196e+04    6.01213e+04    4.06681e+04    3.70907e+03   -9.43269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82252e+04    3.77541e+05    9.50307e+05   -5.81686e+04   -7.30891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07348e+04   -5.86359e+06    1.18123e+06   -4.68236e+06   -4.31300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12568e+02   -2.11160e+02   -2.23397e+00    4.81371e-06

           Step           Time
       20505000    41010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14479e+04    6.05778e+04    4.08251e+04    3.54128e+03   -9.56774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84596e+04    3.78222e+05    9.43222e+05   -5.81396e+04   -7.30204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08547e+04   -5.86260e+06    1.18162e+06   -4.68099e+06   -4.31288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.10950e+02   -5.48920e+01    4.81757e-06

           Step           Time
       20510000    41020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13831e+04    6.00482e+04    4.08191e+04    3.46736e+03   -9.51483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84447e+04    3.78478e+05    9.48530e+05   -5.81095e+04   -7.30212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10967e+04   -5.85748e+06    1.18149e+06   -4.67598e+06   -4.31294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.10732e+02    4.47031e+01    4.87094e-06

           Step           Time
       20515000    41030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18524e+04    6.03031e+04    4.11075e+04    3.62338e+03   -9.46472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83665e+04    3.77866e+05    9.43041e+05   -5.81899e+04   -7.30186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13295e+04   -5.86203e+06    1.18250e+06   -4.67953e+06   -4.31276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12903e+02   -2.11315e+02   -1.75744e+01    4.66291e-06

           Step           Time
       20520000    41040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19854e+04    5.95066e+04    4.10679e+04    3.78334e+03   -9.38759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82193e+04    3.78255e+05    9.50311e+05   -5.82044e+04   -7.31095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10885e+04   -5.86432e+06    1.17924e+06   -4.68508e+06   -4.31260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12043e+02   -2.11420e+02    1.17394e+01    4.86358e-06

           Step           Time
       20525000    41050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16832e+04    5.97167e+04    4.11607e+04    3.66753e+03   -9.50707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84146e+04    3.78632e+05    9.43430e+05   -5.81846e+04   -7.30072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12476e+04   -5.86046e+06    1.18393e+06   -4.67653e+06   -4.31264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13282e+02   -2.11277e+02   -2.48341e+01    4.86122e-06

           Step           Time
       20530000    41060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16717e+04    5.97365e+04    4.10723e+04    3.53878e+03   -9.51721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81769e+04    3.78472e+05    9.46103e+05   -5.81209e+04   -7.30675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10841e+04   -5.86454e+06    1.18134e+06   -4.68320e+06   -4.31253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12597e+02   -2.10815e+02   -4.64060e+01    4.76233e-06

           Step           Time
       20535000    41070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12994e+04    5.97975e+04    4.09451e+04    3.70083e+03   -9.40331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83976e+04    3.78809e+05    9.52709e+05   -5.82491e+04   -7.31232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09496e+04   -5.86337e+06    1.18120e+06   -4.68216e+06   -4.31235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12561e+02   -2.11745e+02    1.27621e+02    4.75541e-06

           Step           Time
       20540000    41080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18091e+04    6.02517e+04    4.11830e+04    3.61809e+03   -9.39489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83113e+04    3.78438e+05    9.49332e+05   -5.81893e+04   -7.30578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13179e+04   -5.85911e+06    1.18342e+06   -4.67568e+06   -4.31228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13148e+02   -2.11311e+02    2.72734e+01    4.80940e-06

           Step           Time
       20545000    41090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16839e+04    5.98238e+04    4.12818e+04    3.73862e+03   -9.41068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83533e+04    3.78955e+05    9.48488e+05   -5.81121e+04   -7.30721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09379e+04   -5.86147e+06    1.18225e+06   -4.67922e+06   -4.31224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12838e+02   -2.10751e+02    3.60016e+00    4.81727e-06

           Step           Time
       20550000    41100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17897e+04    6.00369e+04    4.14046e+04    3.71106e+03   -9.45337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82569e+04    3.78248e+05    9.46943e+05   -5.81334e+04   -7.30428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10606e+04   -5.86042e+06    1.18449e+06   -4.67593e+06   -4.31219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.10905e+02    1.98704e+01    4.79782e-06

           Step           Time
       20555000    41110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14442e+04    5.97193e+04    4.12479e+04    3.80447e+03   -9.27619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83850e+04    3.79030e+05    9.50501e+05   -5.82144e+04   -7.30844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10283e+04   -5.86077e+06    1.18465e+06   -4.67612e+06   -4.31211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13472e+02   -2.11493e+02    8.18921e+01    4.82116e-06

           Step           Time
       20560000    41120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19840e+04    6.06906e+04    4.14392e+04    3.76990e+03   -9.59601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83876e+04    3.78284e+05    9.48964e+05   -5.81580e+04   -7.30430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06092e+04   -5.85792e+06    1.18527e+06   -4.67266e+06   -4.31199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13636e+02   -2.11084e+02    4.35423e+01    4.78122e-06

           Step           Time
       20565000    41130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16389e+04    5.94498e+04    4.11973e+04    3.66136e+03   -9.47496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84118e+04    3.78217e+05    9.49390e+05   -5.81551e+04   -7.30612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13051e+04   -5.86048e+06    1.18448e+06   -4.67600e+06   -4.31199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13428e+02   -2.11063e+02    5.20003e+01    4.84122e-06

           Step           Time
       20570000    41140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12005e+04    5.95764e+04    4.11194e+04    3.76451e+03   -9.61898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84907e+04    3.78951e+05    9.50263e+05   -5.81017e+04   -7.31057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09192e+04   -5.86401e+06    1.18172e+06   -4.68229e+06   -4.31180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12698e+02   -2.10676e+02    1.06925e+01    4.79383e-06

           Step           Time
       20575000    41150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19774e+04    5.99588e+04    4.11518e+04    3.72074e+03   -9.42876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83657e+04    3.79363e+05    9.51209e+05   -5.82034e+04   -7.31345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06899e+04   -5.86465e+06    1.18305e+06   -4.68160e+06   -4.31164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.11413e+02    4.78228e+01    4.82389e-06

           Step           Time
       20580000    41160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15854e+04    5.98640e+04    4.10740e+04    3.78771e+03   -9.64037e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81358e+04    3.78836e+05    9.51109e+05   -5.81505e+04   -7.31218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11083e+04   -5.86447e+06    1.18040e+06   -4.68407e+06   -4.31162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12349e+02   -2.11030e+02    3.99000e+01    4.79923e-06

           Step           Time
       20585000    41170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18317e+04    5.99399e+04    4.12418e+04    3.57459e+03   -9.75753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83683e+04    3.79057e+05    9.43627e+05   -5.81058e+04   -7.30115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11991e+04   -5.86018e+06    1.18112e+06   -4.67905e+06   -4.31154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12540e+02   -2.10706e+02   -4.01091e+01    4.84010e-06

           Step           Time
       20590000    41180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15339e+04    5.99520e+04    4.09624e+04    3.67488e+03   -9.58811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82615e+04    3.78013e+05    9.51217e+05   -5.81688e+04   -7.31200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08459e+04   -5.86529e+06    1.18168e+06   -4.68362e+06   -4.31147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12686e+02   -2.11162e+02   -1.87352e+00    4.82204e-06

           Step           Time
       20595000    41190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16881e+04    6.09122e+04    4.11238e+04    3.65164e+03   -9.72011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81288e+04    3.77729e+05    9.43206e+05   -5.80771e+04   -7.29671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10423e+04   -5.85702e+06    1.18267e+06   -4.67435e+06   -4.31138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12948e+02   -2.10498e+02   -7.97118e+01    4.85614e-06

Writing checkpoint, step 20599600 at Wed Sep 11 05:35:34 2024


           Step           Time
       20600000    41200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12200e+04    5.96865e+04    4.12907e+04    3.60977e+03   -9.55568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84461e+04    3.79070e+05    9.49172e+05   -5.81740e+04   -7.31006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09762e+04   -5.86432e+06    1.17948e+06   -4.68484e+06   -4.31126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12105e+02   -2.11200e+02    4.54393e+01    4.86602e-06

           Step           Time
       20605000    41210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18746e+04    5.97511e+04    4.10857e+04    3.67419e+03   -9.43420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83248e+04    3.78780e+05    9.43283e+05   -5.81217e+04   -7.29916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14536e+04   -5.85848e+06    1.18433e+06   -4.67416e+06   -4.31122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.10821e+02   -4.59083e+01    4.89385e-06

           Step           Time
       20610000    41220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16456e+04    6.02998e+04    4.13337e+04    3.57815e+03   -9.47416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84979e+04    3.78076e+05    9.47609e+05   -5.82228e+04   -7.30520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11099e+04   -5.86074e+06    1.18351e+06   -4.67724e+06   -4.31107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13171e+02   -2.11554e+02    7.96850e+01    4.81097e-06

           Step           Time
       20615000    41230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13565e+04    5.98131e+04    4.08285e+04    3.62063e+03   -9.50516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83216e+04    3.78472e+05    9.45764e+05   -5.81176e+04   -7.30245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10458e+04   -5.86085e+06    1.18012e+06   -4.68073e+06   -4.31118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12275e+02   -2.10791e+02   -4.20911e+01    4.81450e-06

           Step           Time
       20620000    41240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19128e+04    6.03579e+04    4.11158e+04    3.60709e+03   -9.57205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81864e+04    3.78907e+05    9.46303e+05   -5.81617e+04   -7.30256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07200e+04   -5.85918e+06    1.18318e+06   -4.67600e+06   -4.31097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.11110e+02   -1.58228e+01    4.90033e-06

           Step           Time
       20625000    41250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15958e+04    5.90426e+04    4.14427e+04    3.68937e+03   -9.51941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86134e+04    3.79456e+05    9.54153e+05   -5.81702e+04   -7.31746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13154e+04   -5.86584e+06    1.18480e+06   -4.68104e+06   -4.31092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13512e+02   -2.11172e+02    7.86524e+01    4.83571e-06

           Step           Time
       20630000    41260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16546e+04    6.05651e+04    4.14749e+04    3.63689e+03   -9.65652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81230e+04    3.78486e+05    9.45748e+05   -5.81532e+04   -7.30461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08197e+04   -5.86192e+06    1.18078e+06   -4.68113e+06   -4.31079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12450e+02   -2.11049e+02   -5.36259e+01    4.78449e-06

           Step           Time
       20635000    41270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13637e+04    6.03759e+04    4.13064e+04    3.72244e+03   -9.60269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84601e+04    3.79231e+05    9.44896e+05   -5.81863e+04   -7.30097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13253e+04   -5.85808e+06    1.18265e+06   -4.67543e+06   -4.31072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12944e+02   -2.11289e+02    2.53491e+01    4.81864e-06

           Step           Time
       20640000    41280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13828e+04    6.00564e+04    4.12546e+04    3.82640e+03   -9.54127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85645e+04    3.79328e+05    9.47030e+05   -5.81958e+04   -7.30614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11728e+04   -5.86126e+06    1.18417e+06   -4.67709e+06   -4.31060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13346e+02   -2.11358e+02    3.73603e+01    4.87338e-06

           Step           Time
       20645000    41290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16284e+04    6.02694e+04    4.12400e+04    3.62595e+03   -9.57123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82811e+04    3.78468e+05    9.44838e+05   -5.81597e+04   -7.30289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08733e+04   -5.86139e+06    1.18429e+06   -4.67710e+06   -4.31049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13379e+02   -2.11096e+02   -6.74212e+01    4.86730e-06

           Step           Time
       20650000    41300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15017e+04    5.97256e+04    4.08778e+04    3.81881e+03   -9.56728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82247e+04    3.78917e+05    9.55122e+05   -5.81383e+04   -7.31275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10530e+04   -5.86122e+06    1.18606e+06   -4.67516e+06   -4.31048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13847e+02   -2.10941e+02    1.01798e+02    4.79939e-06

           Step           Time
       20655000    41310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14781e+04    5.94063e+04    4.12475e+04    3.61465e+03   -9.54828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83891e+04    3.79196e+05    9.47966e+05   -5.80828e+04   -7.30813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07421e+04   -5.86373e+06    1.18339e+06   -4.68034e+06   -4.31038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13139e+02   -2.10539e+02   -4.03981e+00    4.81643e-06

           Step           Time
       20660000    41320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15989e+04    6.02833e+04    4.14411e+04    3.77517e+03   -9.67026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81407e+04    3.78999e+05    9.52248e+05   -5.82326e+04   -7.31314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09827e+04   -5.86357e+06    1.18361e+06   -4.67996e+06   -4.31020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13198e+02   -2.11625e+02    4.69076e+01    4.81306e-06

           Step           Time
       20665000    41330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15635e+04    5.99517e+04    4.10660e+04    3.50964e+03   -9.46005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82157e+04    3.78618e+05    9.44416e+05   -5.81463e+04   -7.30208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11984e+04   -5.86114e+06    1.18037e+06   -4.68078e+06   -4.31008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12340e+02   -2.10999e+02   -2.94893e+01    4.79276e-06

           Step           Time
       20670000    41340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17820e+04    5.95227e+04    4.12137e+04    3.77055e+03   -9.39132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82335e+04    3.78734e+05    9.46317e+05   -5.81189e+04   -7.30421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14389e+04   -5.86071e+06    1.18052e+06   -4.68020e+06   -4.31001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12380e+02   -2.10800e+02   -1.88896e+01    4.79289e-06

           Step           Time
       20675000    41350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19206e+04    5.94342e+04    4.13149e+04    3.72627e+03   -9.31930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83555e+04    3.77951e+05    9.49150e+05   -5.81235e+04   -7.30864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10752e+04   -5.86315e+06    1.18228e+06   -4.68088e+06   -4.30993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.10833e+02    1.64397e+00    4.87005e-06

           Step           Time
       20680000    41360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19009e+04    6.02104e+04    4.10568e+04    3.65362e+03   -9.63198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82708e+04    3.79055e+05    9.44994e+05   -5.80765e+04   -7.30234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12576e+04   -5.85965e+06    1.18078e+06   -4.67888e+06   -4.30984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12449e+02   -2.10493e+02   -2.32046e+01    4.84379e-06

           Step           Time
       20685000    41370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13964e+04    5.98244e+04    4.12334e+04    3.73210e+03   -9.63349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81184e+04    3.78459e+05    9.48886e+05   -5.80905e+04   -7.30671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09709e+04   -5.86181e+06    1.17947e+06   -4.68235e+06   -4.30976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12102e+02   -2.10595e+02   -3.65018e+01    4.86599e-06

           Step           Time
       20690000    41380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15989e+04    5.94924e+04    4.13926e+04    3.86452e+03   -9.49169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82055e+04    3.77787e+05    9.45906e+05   -5.81347e+04   -7.30365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10274e+04   -5.86200e+06    1.18049e+06   -4.68151e+06   -4.30971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12374e+02   -2.10915e+02   -2.05930e+01    4.78272e-06

           Step           Time
       20695000    41390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13261e+04    5.99405e+04    4.13020e+04    3.66494e+03   -9.55185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80810e+04    3.78356e+05    9.47233e+05   -5.81856e+04   -7.30596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06131e+04   -5.86318e+06    1.18079e+06   -4.68238e+06   -4.30959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12453e+02   -2.11284e+02   -3.23666e+01    4.80207e-06

           Step           Time
       20700000    41400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19172e+04    6.01887e+04    4.11813e+04    3.78305e+03   -9.52992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81485e+04    3.78705e+05    9.56797e+05   -5.81920e+04   -7.32020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10804e+04   -5.86612e+06    1.18453e+06   -4.68159e+06   -4.30941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13442e+02   -2.11330e+02    8.80584e+01    4.80144e-06

           Step           Time
       20705000    41410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17160e+04    6.02091e+04    4.13291e+04    3.66819e+03   -9.56218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82935e+04    3.78739e+05    9.49203e+05   -5.80711e+04   -7.30697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12234e+04   -5.86022e+06    1.18269e+06   -4.67753e+06   -4.30930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.10454e+02    1.90803e+01    4.81336e-06

           Step           Time
       20710000    41420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17337e+04    6.04259e+04    4.10526e+04    3.74351e+03   -9.48149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81769e+04    3.78620e+05    9.47086e+05   -5.80583e+04   -7.30514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12739e+04   -5.86056e+06    1.18420e+06   -4.67636e+06   -4.30927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13354e+02   -2.10361e+02   -1.44603e+01    4.79440e-06

           Step           Time
       20715000    41430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17691e+04    6.02054e+04    4.10372e+04    3.65086e+03   -9.58674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81019e+04    3.78167e+05    9.45425e+05   -5.81549e+04   -7.30098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11508e+04   -5.85921e+06    1.18374e+06   -4.67547e+06   -4.30923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13233e+02   -2.11061e+02   -4.10066e+01    4.79569e-06

           Step           Time
       20720000    41440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17871e+04    6.00437e+04    4.12787e+04    3.70623e+03   -9.60905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80451e+04    3.77685e+05    9.49760e+05   -5.81669e+04   -7.30746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09943e+04   -5.86193e+06    1.18300e+06   -4.67893e+06   -4.30916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.11148e+02    1.81031e+01    4.84727e-06

           Step           Time
       20725000    41450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17745e+04    5.99917e+04    4.11950e+04    3.81176e+03   -9.66528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83370e+04    3.78870e+05    9.46851e+05   -5.81181e+04   -7.30387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10376e+04   -5.85979e+06    1.18376e+06   -4.67603e+06   -4.30900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13238e+02   -2.10795e+02    4.48444e-01    4.74511e-06

           Step           Time
       20730000    41460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19285e+04    5.98041e+04    4.12470e+04    3.65406e+03   -9.57397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83108e+04    3.78615e+05    9.47843e+05   -5.81574e+04   -7.30517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11455e+04   -5.86036e+06    1.18564e+06   -4.67472e+06   -4.30896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13735e+02   -2.11080e+02   -1.04585e+01    4.80891e-06

           Step           Time
       20735000    41470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12382e+04    6.08719e+04    4.13672e+04    3.79792e+03   -9.64499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84497e+04    3.78081e+05    9.49970e+05   -5.81646e+04   -7.30897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09812e+04   -5.86203e+06    1.18418e+06   -4.67784e+06   -4.30890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.11131e+02    3.26340e+01    4.82740e-06

           Step           Time
       20740000    41480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12216e+04    5.91979e+04    4.11370e+04    3.66860e+03   -9.49195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82040e+04    3.79173e+05    9.43314e+05   -5.81253e+04   -7.29972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09590e+04   -5.86047e+06    1.17962e+06   -4.68084e+06   -4.30888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12143e+02   -2.10847e+02   -3.39993e+01    4.86238e-06

           Step           Time
       20745000    41490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18005e+04    6.04224e+04    4.12093e+04    3.61005e+03   -9.59672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80414e+04    3.78327e+05    9.43776e+05   -5.81814e+04   -7.29924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09063e+04   -5.85893e+06    1.18213e+06   -4.67679e+06   -4.30874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12807e+02   -2.11254e+02   -2.18527e+01    4.89199e-06

           Step           Time
       20750000    41500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19738e+04    6.06940e+04    4.14363e+04    3.69496e+03   -9.64547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83309e+04    3.77907e+05    9.45158e+05   -5.81094e+04   -7.29764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14378e+04   -5.85476e+06    1.18608e+06   -4.66868e+06   -4.30859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13853e+02   -2.10732e+02   -1.08216e+01    4.82377e-06

           Step           Time
       20755000    41510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18504e+04    6.04316e+04    4.11248e+04    3.78453e+03   -9.62759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81813e+04    3.79237e+05    9.47667e+05   -5.81625e+04   -7.30770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09621e+04   -5.86226e+06    1.18488e+06   -4.67737e+06   -4.30852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13535e+02   -2.11116e+02   -2.88305e+00    4.86011e-06

           Step           Time
       20760000    41520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15144e+04    5.97131e+04    4.11306e+04    3.63012e+03   -9.51574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82408e+04    3.78658e+05    9.49126e+05   -5.81819e+04   -7.30547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06001e+04   -5.86056e+06    1.18097e+06   -4.67958e+06   -4.30846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12501e+02   -2.11257e+02    2.13638e+01    4.85039e-06

           Step           Time
       20765000    41530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12872e+04    5.97881e+04    4.08748e+04    3.51425e+03   -9.53142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82457e+04    3.78742e+05    9.46363e+05   -5.80889e+04   -7.30140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08908e+04   -5.85931e+06    1.18228e+06   -4.67703e+06   -4.30843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.10583e+02   -1.52119e+01    4.79945e-06

Writing checkpoint, step 20768400 at Wed Sep 11 05:50:34 2024


           Step           Time
       20770000    41540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14042e+04    6.05240e+04    4.10966e+04    3.81136e+03   -9.36142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83591e+04    3.78446e+05    9.47110e+05   -5.82313e+04   -7.30257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10125e+04   -5.85840e+06    1.18349e+06   -4.67491e+06   -4.30827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13167e+02   -2.11615e+02    9.82933e+01    4.78334e-06

           Step           Time
       20775000    41550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15685e+04    6.07965e+04    4.10318e+04    3.51365e+03   -9.39754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82910e+04    3.78259e+05    9.41437e+05   -5.81429e+04   -7.29474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11684e+04   -5.85621e+06    1.18217e+06   -4.67404e+06   -4.30817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.10974e+02   -7.66750e+01    4.74268e-06

           Step           Time
       20780000    41560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17881e+04    6.04415e+04    4.14987e+04    3.82939e+03   -9.58601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81838e+04    3.78675e+05    9.49644e+05   -5.81500e+04   -7.30471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08991e+04   -5.85749e+06    1.18450e+06   -4.67299e+06   -4.30803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13433e+02   -2.11026e+02    8.40529e+01    4.92006e-06

           Step           Time
       20785000    41570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15954e+04    5.97464e+04    4.12102e+04    3.60659e+03   -9.71131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81431e+04    3.77567e+05    9.47566e+05   -5.81634e+04   -7.30601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13167e+04   -5.86313e+06    1.18280e+06   -4.68033e+06   -4.30805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.11123e+02    1.18146e+01    4.79260e-06

           Step           Time
       20790000    41580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16408e+04    5.98332e+04    4.14139e+04    3.84542e+03   -9.63703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81083e+04    3.78156e+05    9.46243e+05   -5.81003e+04   -7.30031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12836e+04   -5.85752e+06    1.18019e+06   -4.67733e+06   -4.30793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12293e+02   -2.10666e+02   -1.50445e+01    4.88737e-06

           Step           Time
       20795000    41590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15164e+04    5.99048e+04    4.12642e+04    3.66382e+03   -9.49394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81865e+04    3.78507e+05    9.49164e+05   -5.81173e+04   -7.30649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09717e+04   -5.86093e+06    1.18069e+06   -4.68024e+06   -4.30782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12424e+02   -2.10789e+02    2.30966e+01    4.83187e-06

           Step           Time
       20800000    41600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14531e+04    6.01084e+04    4.14048e+04    3.72982e+03   -9.41836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82852e+04    3.77141e+05    9.44890e+05   -5.81085e+04   -7.29806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10658e+04   -5.85751e+06    1.18054e+06   -4.67697e+06   -4.30777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12387e+02   -2.10725e+02   -3.55584e+01    4.88957e-06

           Step           Time
       20805000    41610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19092e+04    6.09178e+04    4.10972e+04    3.55373e+03   -9.51199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83130e+04    3.77870e+05    9.49685e+05   -5.81026e+04   -7.30364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11010e+04   -5.85680e+06    1.18530e+06   -4.67151e+06   -4.30769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13645e+02   -2.10683e+02    3.44936e+01    4.83178e-06

           Step           Time
       20810000    41620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15687e+04    6.01998e+04    4.11465e+04    3.58700e+03   -9.36175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81208e+04    3.78148e+05    9.46067e+05   -5.81616e+04   -7.30207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15265e+04   -5.85923e+06    1.18018e+06   -4.67906e+06   -4.30758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12289e+02   -2.11110e+02   -1.54952e+01    4.76797e-06

           Step           Time
       20815000    41630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21448e+04    6.02443e+04    4.09955e+04    3.75782e+03   -9.51769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81784e+04    3.77217e+05    9.44172e+05   -5.81326e+04   -7.30155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08707e+04   -5.86162e+06    1.18471e+06   -4.67691e+06   -4.30748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13490e+02   -2.10900e+02   -6.24251e+01    4.87943e-06

           Step           Time
       20820000    41640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15256e+04    6.04321e+04    4.09940e+04    3.61880e+03   -9.67708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84112e+04    3.78120e+05    9.46848e+05   -5.80617e+04   -7.29849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10490e+04   -5.85523e+06    1.18075e+06   -4.67448e+06   -4.30739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12442e+02   -2.10386e+02    6.16523e+00    4.86657e-06

           Step           Time
       20825000    41650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17299e+04    6.00827e+04    4.12070e+04    3.56893e+03   -9.51002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82812e+04    3.77967e+05    9.43891e+05   -5.80397e+04   -7.29456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14140e+04   -5.85397e+06    1.18335e+06   -4.67062e+06   -4.30731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13129e+02   -2.10227e+02   -4.19266e+01    4.77966e-06

           Step           Time
       20830000    41660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14476e+04    6.01122e+04    4.12540e+04    3.74740e+03   -9.77944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81354e+04    3.78260e+05    9.44832e+05   -5.80609e+04   -7.30232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12543e+04   -5.86111e+06    1.18024e+06   -4.68088e+06   -4.30720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12305e+02   -2.10381e+02   -7.53982e+01    4.83911e-06

           Step           Time
       20835000    41670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13138e+04    5.95920e+04    4.11340e+04    3.67947e+03   -9.52208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82763e+04    3.78475e+05    9.46684e+05   -5.80312e+04   -7.30074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09190e+04   -5.85822e+06    1.18192e+06   -4.67630e+06   -4.30724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12751e+02   -2.10166e+02   -1.76561e+01    4.86061e-06

           Step           Time
       20840000    41680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19283e+04    5.96490e+04    4.13555e+04    3.61521e+03   -9.69897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80410e+04    3.78484e+05    9.43390e+05   -5.81750e+04   -7.30414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11425e+04   -5.86441e+06    1.18396e+06   -4.68045e+06   -4.30706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13291e+02   -2.11207e+02   -5.82905e+01    4.80016e-06

           Step           Time
       20845000    41690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12933e+04    5.97079e+04    4.11180e+04    3.60181e+03   -9.55749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84863e+04    3.77892e+05    9.49020e+05   -5.81614e+04   -7.31042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10055e+04   -5.86601e+06    1.18137e+06   -4.68465e+06   -4.30691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.11108e+02    1.62490e+01    4.78014e-06

           Step           Time
       20850000    41700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13892e+04    6.02374e+04    4.11422e+04    3.66743e+03   -9.53015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81227e+04    3.77959e+05    9.45672e+05   -5.81629e+04   -7.30213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09797e+04   -5.86065e+06    1.18312e+06   -4.67754e+06   -4.30687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13067e+02   -2.11119e+02   -1.68177e+01    4.81299e-06

           Step           Time
       20855000    41710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17055e+04    6.04960e+04    4.12561e+04    3.69676e+03   -9.52878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80181e+04    3.78583e+05    9.43739e+05   -5.81117e+04   -7.29596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13160e+04   -5.85479e+06    1.18337e+06   -4.67142e+06   -4.30669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13134e+02   -2.10748e+02   -4.92398e+01    4.87928e-06

           Step           Time
       20860000    41720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16822e+04    6.01312e+04    4.09050e+04    3.68623e+03   -9.66436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83935e+04    3.77818e+05    9.46870e+05   -5.81400e+04   -7.30151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09718e+04   -5.85886e+06    1.18512e+06   -4.67374e+06   -4.30663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13597e+02   -2.10953e+02    7.32873e+00    4.79206e-06

           Step           Time
       20865000    41730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13506e+04    6.01073e+04    4.13587e+04    3.70059e+03   -9.45299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83249e+04    3.77980e+05    9.47432e+05   -5.80865e+04   -7.30541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10129e+04   -5.86168e+06    1.18156e+06   -4.68012e+06   -4.30655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12655e+02   -2.10565e+02   -2.17338e+01    4.82812e-06

           Step           Time
       20870000    41740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14353e+04    5.98069e+04    4.13755e+04    3.97564e+03   -9.51964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82452e+04    3.78754e+05    9.49047e+05   -5.80765e+04   -7.30812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12735e+04   -5.86180e+06    1.18160e+06   -4.68020e+06   -4.30644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12667e+02   -2.10493e+02   -9.90028e+00    4.84954e-06

           Step           Time
       20875000    41750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14647e+04    5.98108e+04    4.11799e+04    3.60131e+03   -9.39120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83239e+04    3.78723e+05    9.53940e+05   -5.82029e+04   -7.31370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09352e+04   -5.86332e+06    1.18227e+06   -4.68105e+06   -4.30637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12843e+02   -2.11410e+02    9.22404e+01    4.83157e-06

           Step           Time
       20880000    41760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14879e+04    6.00101e+04    4.11829e+04    3.69702e+03   -9.62607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81951e+04    3.79219e+05    9.50097e+05   -5.82535e+04   -7.30495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10667e+04   -5.85787e+06    1.18349e+06   -4.67439e+06   -4.30630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.11777e+02    9.63130e+01    4.83964e-06

           Step           Time
       20885000    41770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15323e+04    6.05714e+04    4.14460e+04    3.79561e+03   -9.49537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81776e+04    3.77770e+05    9.45775e+05   -5.81511e+04   -7.30026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10633e+04   -5.85777e+06    1.18226e+06   -4.67551e+06   -4.30628e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12841e+02   -2.11034e+02   -2.50264e+01    4.85044e-06

           Step           Time
       20890000    41780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15787e+04    5.95961e+04    4.11467e+04    3.85662e+03   -9.42404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83447e+04    3.78708e+05    9.53384e+05   -5.81726e+04   -7.31528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10283e+04   -5.86524e+06    1.18126e+06   -4.68397e+06   -4.30613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12577e+02   -2.11190e+02    3.31465e+01    4.76081e-06

           Step           Time
       20895000    41790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17957e+04    5.93936e+04    4.12606e+04    3.55129e+03   -9.68087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82433e+04    3.78662e+05    9.48020e+05   -5.81322e+04   -7.30920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08558e+04   -5.86523e+06    1.18156e+06   -4.68367e+06   -4.30615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12655e+02   -2.10897e+02   -1.97180e+01    4.82915e-06

           Step           Time
       20900000    41800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18226e+04    5.94805e+04    4.12409e+04    3.53478e+03   -9.61625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82356e+04    3.79639e+05    9.48016e+05   -5.81550e+04   -7.30866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11322e+04   -5.86333e+06    1.18367e+06   -4.67966e+06   -4.30595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13213e+02   -2.11062e+02   -3.11029e+00    4.88737e-06

           Step           Time
       20905000    41810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18025e+04    5.98874e+04    4.12157e+04    3.65913e+03   -9.46265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81643e+04    3.77954e+05    9.51598e+05   -5.81947e+04   -7.31047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10646e+04   -5.86278e+06    1.18619e+06   -4.67659e+06   -4.30594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13882e+02   -2.11350e+02    5.84947e+01    4.80581e-06

           Step           Time
       20910000    41820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15512e+04    5.99821e+04    4.11228e+04    3.70831e+03   -9.55784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82895e+04    3.78730e+05    9.45567e+05   -5.81766e+04   -7.30575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09718e+04   -5.86356e+06    1.18157e+06   -4.68198e+06   -4.30585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12659e+02   -2.11218e+02   -2.80753e+01    4.82070e-06

           Step           Time
       20915000    41830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17748e+04    5.99652e+04    4.12661e+04    3.69929e+03   -9.35388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80957e+04    3.79232e+05    9.45999e+05   -5.82078e+04   -7.30372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09142e+04   -5.86034e+06    1.18184e+06   -4.67850e+06   -4.30567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12729e+02   -2.11445e+02   -3.29074e+00    4.84567e-06

           Step           Time
       20920000    41840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17366e+04    6.00886e+04    4.09407e+04    3.49702e+03   -9.47827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81647e+04    3.77959e+05    9.47738e+05   -5.81527e+04   -7.30566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11274e+04   -5.86204e+06    1.18228e+06   -4.67976e+06   -4.30555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.11045e+02   -4.33684e+00    4.79667e-06

           Step           Time
       20925000    41850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14398e+04    5.99464e+04    4.12107e+04    3.79740e+03   -9.52530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83262e+04    3.78623e+05    9.47543e+05   -5.81927e+04   -7.30329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08090e+04   -5.85932e+06    1.18022e+06   -4.67910e+06   -4.30549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.11336e+02    3.25210e+01    4.88906e-06

           Step           Time
       20930000    41860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18234e+04    6.04578e+04    4.13139e+04    3.56119e+03   -9.50740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83319e+04    3.78408e+05    9.47422e+05   -5.81707e+04   -7.30310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10398e+04   -5.85842e+06    1.18294e+06   -4.67548e+06   -4.30542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.11176e+02    6.77263e+00    4.82146e-06

           Step           Time
       20935000    41870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16165e+04    5.97767e+04    4.13657e+04    3.72420e+03   -9.52723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82786e+04    3.77736e+05    9.54440e+05   -5.81989e+04   -7.31449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08701e+04   -5.86441e+06    1.18312e+06   -4.68128e+06   -4.30541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.11380e+02    7.02393e+01    4.87957e-06

Writing checkpoint, step 20937000 at Wed Sep 11 06:05:34 2024


           Step           Time
       20940000    41880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15293e+04    5.97380e+04    4.15753e+04    3.73790e+03   -9.58049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84293e+04    3.78069e+05    9.44067e+05   -5.81025e+04   -7.30096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11178e+04   -5.86038e+06    1.18380e+06   -4.67658e+06   -4.30536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.10682e+02   -2.99050e+01    4.79373e-06

           Step           Time
       20945000    41890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17605e+04    6.03158e+04    4.09532e+04    3.76707e+03   -9.50817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81227e+04    3.78524e+05    9.49405e+05   -5.80868e+04   -7.30668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07190e+04   -5.86071e+06    1.18366e+06   -4.67705e+06   -4.30518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13212e+02   -2.10568e+02    1.36892e+01    4.72717e-06

           Step           Time
       20950000    41900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16880e+04    5.96720e+04    4.08922e+04    3.70466e+03   -9.54475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81800e+04    3.78760e+05    9.50691e+05   -5.80965e+04   -7.30796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07923e+04   -5.86122e+06    1.18217e+06   -4.67906e+06   -4.30515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12816e+02   -2.10638e+02    7.86644e+00    4.91605e-06

           Step           Time
       20955000    41910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14742e+04    5.94051e+04    4.15032e+04    3.65805e+03   -9.71694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82720e+04    3.78509e+05    9.52540e+05   -5.81463e+04   -7.30998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09184e+04   -5.86157e+06    1.18044e+06   -4.68113e+06   -4.30504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12360e+02   -2.10999e+02    6.43723e+01    4.81058e-06

           Step           Time
       20960000    41920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20901e+04    6.01301e+04    4.14115e+04    3.59920e+03   -9.50703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84549e+04    3.77712e+05    9.45942e+05   -5.81293e+04   -7.30236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11790e+04   -5.85947e+06    1.18779e+06   -4.67168e+06   -4.30500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14305e+02   -2.10876e+02    8.74794e+00    4.80364e-06

           Step           Time
       20965000    41930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19652e+04    6.05358e+04    4.11449e+04    3.51342e+03   -9.62448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80245e+04    3.78252e+05    9.47537e+05   -5.81505e+04   -7.30293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10304e+04   -5.85870e+06    1.18167e+06   -4.67704e+06   -4.30477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12684e+02   -2.11030e+02   -2.13512e+01    4.79643e-06

           Step           Time
       20970000    41940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12714e+04    6.02094e+04    4.12248e+04    3.59146e+03   -9.50553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84136e+04    3.77914e+05    9.53195e+05   -5.82109e+04   -7.31258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11721e+04   -5.86330e+06    1.18178e+06   -4.68152e+06   -4.30473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12713e+02   -2.11467e+02    1.05905e+02    4.79228e-06

           Step           Time
       20975000    41950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18075e+04    6.03971e+04    4.11593e+04    3.67909e+03   -9.45594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81538e+04    3.77156e+05    9.52243e+05   -5.80878e+04   -7.31212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12641e+04   -5.86381e+06    1.18619e+06   -4.67762e+06   -4.30467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13881e+02   -2.10575e+02    1.88781e+00    4.76131e-06

           Step           Time
       20980000    41960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15824e+04    6.00479e+04    4.13210e+04    3.59183e+03   -9.31025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85014e+04    3.77596e+05    9.46342e+05   -5.81918e+04   -7.30250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11818e+04   -5.85984e+06    1.18123e+06   -4.67861e+06   -4.30457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12568e+02   -2.11329e+02    4.62714e+01    4.75023e-06

           Step           Time
       20985000    41970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16511e+04    6.02263e+04    4.12355e+04    3.73228e+03   -9.46167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82105e+04    3.78075e+05    9.44971e+05   -5.81515e+04   -7.30239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10514e+04   -5.86085e+06    1.18057e+06   -4.68028e+06   -4.30448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12394e+02   -2.11037e+02   -6.60293e+01    4.86618e-06

           Step           Time
       20990000    41980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15150e+04    6.10895e+04    4.12963e+04    3.68298e+03   -9.64925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81993e+04    3.77941e+05    9.47838e+05   -5.80881e+04   -7.29824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13623e+04   -5.85305e+06    1.18209e+06   -4.67096e+06   -4.30437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12797e+02   -2.10577e+02    3.27490e+01    4.91223e-06

           Step           Time
       20995000    41990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13208e+04    5.93581e+04    4.12293e+04    3.61791e+03   -9.35178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83228e+04    3.78275e+05    9.47164e+05   -5.81839e+04   -7.30880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09374e+04   -5.86611e+06    1.18076e+06   -4.68536e+06   -4.30431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12443e+02   -2.11271e+02    2.83273e+01    4.77905e-06

           Step           Time
       21000000    42000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13327e+04    5.98895e+04    4.11679e+04    3.70685e+03   -9.69310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82131e+04    3.78258e+05    9.48641e+05   -5.81404e+04   -7.30530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10057e+04   -5.86092e+06    1.17964e+06   -4.68128e+06   -4.30428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12147e+02   -2.10956e+02   -3.29176e+00    4.85484e-06

           Step           Time
       21005000    42010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16608e+04    6.01482e+04    4.12173e+04    3.63037e+03   -9.60816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82736e+04    3.78147e+05    9.46064e+05   -5.81728e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09521e+04   -5.86543e+06    1.18187e+06   -4.68356e+06   -4.30413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12737e+02   -2.11191e+02   -3.11613e+01    4.77999e-06

           Step           Time
       21010000    42020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18197e+04    6.00845e+04    4.08593e+04    3.46407e+03   -9.46773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80567e+04    3.78292e+05    9.46048e+05   -5.80775e+04   -7.30154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09242e+04   -5.85954e+06    1.17915e+06   -4.68038e+06   -4.30410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12018e+02   -2.10500e+02   -2.70702e+01    4.86001e-06

           Step           Time
       21015000    42030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19512e+04    6.05173e+04    4.10856e+04    3.73232e+03   -9.46985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82375e+04    3.78308e+05    9.44395e+05   -5.81832e+04   -7.29939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15305e+04   -5.85729e+06    1.18325e+06   -4.67404e+06   -4.30389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13103e+02   -2.11267e+02   -2.99379e+01    4.84441e-06

           Step           Time
       21020000    42040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18629e+04    6.00857e+04    4.13152e+04    3.66589e+03   -9.62962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81588e+04    3.78345e+05    9.50488e+05   -5.82372e+04   -7.30944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09456e+04   -5.86244e+06    1.18419e+06   -4.67824e+06   -4.30391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13353e+02   -2.11659e+02    2.62184e+01    4.81315e-06

           Step           Time
       21025000    42050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18278e+04    6.09476e+04    4.09933e+04    3.71900e+03   -9.53804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83307e+04    3.77249e+05    9.45121e+05   -5.81165e+04   -7.29894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12046e+04   -5.85720e+06    1.18480e+06   -4.67240e+06   -4.30382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13514e+02   -2.10783e+02   -1.45030e+01    4.78448e-06

           Step           Time
       21030000    42060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12810e+04    6.05257e+04    4.12394e+04    3.65214e+03   -9.54810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84665e+04    3.77287e+05    9.50677e+05   -5.81506e+04   -7.30563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12662e+04   -5.85894e+06    1.17999e+06   -4.67895e+06   -4.30375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12240e+02   -2.11030e+02    6.00282e+01    4.89474e-06

           Step           Time
       21035000    42070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20423e+04    6.07572e+04    4.10720e+04    3.66848e+03   -9.50347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82625e+04    3.78319e+05    9.48086e+05   -5.81150e+04   -7.30247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11633e+04   -5.85672e+06    1.18333e+06   -4.67339e+06   -4.30360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.10772e+02   -6.57990e+00    4.87201e-06

           Step           Time
       21040000    42080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23099e+04    6.03141e+04    4.11149e+04    3.55898e+03   -9.64097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81660e+04    3.77775e+05    9.52317e+05   -5.81503e+04   -7.31076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10740e+04   -5.86193e+06    1.18285e+06   -4.67908e+06   -4.30355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12996e+02   -2.11028e+02    3.76412e+00    4.85129e-06

           Step           Time
       21045000    42090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15950e+04    5.92803e+04    4.12206e+04    3.57305e+03   -9.53252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80766e+04    3.76998e+05    9.47817e+05   -5.81648e+04   -7.30656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10137e+04   -5.86468e+06    1.18045e+06   -4.68423e+06   -4.30353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12363e+02   -2.11133e+02   -3.84084e+01    4.78089e-06

           Step           Time
       21050000    42100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14751e+04    6.00335e+04    4.14039e+04    3.68676e+03   -9.52362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81969e+04    3.77974e+05    9.48155e+05   -5.81494e+04   -7.30531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09655e+04   -5.86109e+06    1.18467e+06   -4.67642e+06   -4.30343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13477e+02   -2.11021e+02    3.41450e+01    4.78056e-06

           Step           Time
       21055000    42110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16246e+04    5.97925e+04    4.09789e+04    3.74627e+03   -9.65999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84160e+04    3.77016e+05    9.50833e+05   -5.81930e+04   -7.31259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10304e+04   -5.86701e+06    1.18096e+06   -4.68605e+06   -4.30336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.11338e+02    1.65625e+01    4.86259e-06

           Step           Time
       21060000    42120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17424e+04    6.01704e+04    4.10491e+04    3.67837e+03   -9.55978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84483e+04    3.77427e+05    9.51299e+05   -5.81633e+04   -7.30923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10618e+04   -5.86207e+06    1.18234e+06   -4.67974e+06   -4.30327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12861e+02   -2.11122e+02    4.89093e+01    4.81488e-06

           Step           Time
       21065000    42130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17382e+04    5.98703e+04    4.10445e+04    3.63879e+03   -9.39193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84880e+04    3.76916e+05    9.46823e+05   -5.81612e+04   -7.30420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09706e+04   -5.86227e+06    1.18082e+06   -4.68145e+06   -4.30324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12460e+02   -2.11107e+02    1.51542e+01    4.82487e-06

           Step           Time
       21070000    42140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16554e+04    5.97623e+04    4.13791e+04    3.61245e+03   -9.56011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85172e+04    3.78053e+05    9.43333e+05   -5.81285e+04   -7.29735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11157e+04   -5.85761e+06    1.18101e+06   -4.67660e+06   -4.30316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12511e+02   -2.10870e+02   -2.60429e+01    4.84962e-06

           Step           Time
       21075000    42150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15777e+04    6.04231e+04    4.12133e+04    3.53415e+03   -9.65061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83365e+04    3.77708e+05    9.50842e+05   -5.80550e+04   -7.30694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11766e+04   -5.85984e+06    1.18538e+06   -4.67446e+06   -4.30308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13667e+02   -2.10338e+02    2.50149e+01    4.87652e-06

           Step           Time
       21080000    42160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17826e+04    6.01606e+04    4.11049e+04    3.72926e+03   -9.69134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83356e+04    3.78662e+05    9.42727e+05   -5.80795e+04   -7.29808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14684e+04   -5.85788e+06    1.18363e+06   -4.67425e+06   -4.30293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.10515e+02   -5.48439e+01    4.88904e-06

           Step           Time
       21085000    42170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14236e+04    5.98479e+04    4.12830e+04    3.77242e+03   -9.45767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83507e+04    3.78705e+05    9.43685e+05   -5.82395e+04   -7.30277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08525e+04   -5.86255e+06    1.18493e+06   -4.67762e+06   -4.30285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13546e+02   -2.11675e+02   -3.08712e+01    4.75680e-06

           Step           Time
       21090000    42180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19286e+04    5.97808e+04    4.08758e+04    3.62222e+03   -9.40335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83972e+04    3.77525e+05    9.46759e+05   -5.81312e+04   -7.30479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11887e+04   -5.86225e+06    1.18124e+06   -4.68100e+06   -4.30274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12572e+02   -2.10890e+02   -1.64793e+01    4.76829e-06

           Step           Time
       21095000    42190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14454e+04    5.99730e+04    4.12375e+04    3.60855e+03   -9.51488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84407e+04    3.77335e+05    9.47062e+05   -5.81221e+04   -7.30232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10203e+04   -5.85984e+06    1.18393e+06   -4.67591e+06   -4.30268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.10823e+02   -2.65402e+00    4.88711e-06

           Step           Time
       21100000    42200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16849e+04    5.94815e+04    4.09695e+04    3.60897e+03   -9.29120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82779e+04    3.77308e+05    9.47669e+05   -5.81277e+04   -7.30600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10184e+04   -5.86340e+06    1.18014e+06   -4.68326e+06   -4.30257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12279e+02   -2.10864e+02   -2.41711e+00    4.80704e-06

           Step           Time
       21105000    42210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15285e+04    6.00365e+04    4.09501e+04    3.67768e+03   -9.37894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82610e+04    3.76994e+05    9.48047e+05   -5.81690e+04   -7.30961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08537e+04   -5.86681e+06    1.18318e+06   -4.68363e+06   -4.30253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13085e+02   -2.11164e+02   -2.70523e+01    4.82732e-06

Writing checkpoint, step 21105800 at Wed Sep 11 06:20:34 2024


           Step           Time
       21110000    42220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18513e+04    6.01924e+04    4.12333e+04    3.63695e+03   -9.57697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83522e+04    3.77881e+05    9.48502e+05   -5.81450e+04   -7.30826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09335e+04   -5.86340e+06    1.18326e+06   -4.68014e+06   -4.30244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.10990e+02   -2.02672e+01    4.95476e-06

           Step           Time
       21115000    42230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12455e+04    6.01889e+04    4.11085e+04    3.73551e+03   -9.72329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80420e+04    3.77781e+05    9.44633e+05   -5.81068e+04   -7.29894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08722e+04   -5.85916e+06    1.18021e+06   -4.67895e+06   -4.30239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12298e+02   -2.10712e+02   -2.02042e+01    4.85556e-06

           Step           Time
       21120000    42240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15228e+04    6.01533e+04    4.12197e+04    3.54857e+03   -9.61670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81899e+04    3.77238e+05    9.49425e+05   -5.81175e+04   -7.30735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13307e+04   -5.86246e+06    1.18145e+06   -4.68101e+06   -4.30223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.10790e+02   -2.91026e+01    4.81962e-06

           Step           Time
       21125000    42250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14771e+04    6.01340e+04    4.13430e+04    3.67522e+03   -9.65322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79731e+04    3.77741e+05    9.48735e+05   -5.81314e+04   -7.30755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09286e+04   -5.86333e+06    1.18215e+06   -4.68118e+06   -4.30219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.10891e+02   -3.76103e+01    4.85493e-06

           Step           Time
       21130000    42260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16082e+04    6.01454e+04    4.15377e+04    3.76942e+03   -9.57484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83849e+04    3.78358e+05    9.42976e+05   -5.81264e+04   -7.29868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10915e+04   -5.85851e+06    1.18428e+06   -4.67423e+06   -4.30209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13375e+02   -2.10855e+02   -1.86837e+01    4.89937e-06

           Step           Time
       21135000    42270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18117e+04    6.08374e+04    4.12417e+04    3.77764e+03   -9.67508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83524e+04    3.77100e+05    9.50870e+05   -5.81685e+04   -7.30960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10717e+04   -5.86238e+06    1.18681e+06   -4.67557e+06   -4.30189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14045e+02   -2.11160e+02    6.92263e+01    4.87655e-06

           Step           Time
       21140000    42280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14894e+04    6.03288e+04    4.10581e+04    3.55225e+03   -9.38925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82779e+04    3.77670e+05    9.47399e+05   -5.81942e+04   -7.30664e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14491e+04   -5.86300e+06    1.18248e+06   -4.68052e+06   -4.30178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.11347e+02    1.33209e+01    4.79307e-06

           Step           Time
       21145000    42290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15393e+04    5.98163e+04    4.09340e+04    3.79645e+03   -9.52130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84262e+04    3.77150e+05    9.46084e+05   -5.82609e+04   -7.30391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.04167e+04   -5.86353e+06    1.18281e+06   -4.68072e+06   -4.30183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.11830e+02    1.63797e+01    4.85577e-06

           Step           Time
       21150000    42300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12443e+04    6.04079e+04    4.12535e+04    3.70615e+03   -9.59800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85027e+04    3.77651e+05    9.40625e+05   -5.81239e+04   -7.29485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10526e+04   -5.85813e+06    1.18191e+06   -4.67621e+06   -4.30166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12749e+02   -2.10837e+02   -5.70606e+01    4.88901e-06

           Step           Time
       21155000    42310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14447e+04    5.98304e+04    4.11710e+04    3.65489e+03   -9.66518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84765e+04    3.77288e+05    9.45326e+05   -5.81592e+04   -7.30447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10149e+04   -5.86408e+06    1.18288e+06   -4.68121e+06   -4.30155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13004e+02   -2.11092e+02   -2.89266e+01    4.78337e-06

           Step           Time
       21160000    42320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14532e+04    6.02758e+04    4.11022e+04    3.70343e+03   -9.62253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81997e+04    3.77496e+05    9.47865e+05   -5.81446e+04   -7.30076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14423e+04   -5.85699e+06    1.18295e+06   -4.67404e+06   -4.30151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.10987e+02    2.77483e+01    4.78771e-06

           Step           Time
       21165000    42330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18157e+04    6.04540e+04    4.11161e+04    3.67338e+03   -9.41464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81775e+04    3.77479e+05    9.43315e+05   -5.82118e+04   -7.29775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08693e+04   -5.85848e+06    1.18349e+06   -4.67499e+06   -4.30147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.11474e+02   -5.56170e+01    4.93524e-06

           Step           Time
       21170000    42340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17489e+04    6.04409e+04    4.11881e+04    3.77772e+03   -9.54204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81580e+04    3.77981e+05    9.46940e+05   -5.81163e+04   -7.30103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11198e+04   -5.85734e+06    1.18450e+06   -4.67284e+06   -4.30125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13433e+02   -2.10781e+02    1.97309e+01    4.86760e-06

           Step           Time
       21175000    42350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18062e+04    6.07405e+04    4.11983e+04    3.66215e+03   -9.39174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83847e+04    3.78453e+05    9.42989e+05   -5.82085e+04   -7.30041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07839e+04   -5.85999e+06    1.18424e+06   -4.67574e+06   -4.30116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13366e+02   -2.11450e+02    9.48495e+00    4.79199e-06

           Step           Time
       21180000    42360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17460e+04    5.98645e+04    4.15710e+04    3.67537e+03   -9.66708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80855e+04    3.78698e+05    9.42270e+05   -5.81051e+04   -7.29549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11433e+04   -5.85621e+06    1.18177e+06   -4.67444e+06   -4.30110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12711e+02   -2.10701e+02   -6.81939e+01    4.82225e-06

           Step           Time
       21185000    42370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16998e+04    6.00012e+04    4.12498e+04    3.76306e+03   -9.38629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81666e+04    3.76889e+05    9.44977e+05   -5.81155e+04   -7.29761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11715e+04   -5.85720e+06    1.18156e+06   -4.67563e+06   -4.30103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12657e+02   -2.10775e+02   -6.06483e+01    4.93389e-06

           Step           Time
       21190000    42380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14480e+04    5.99677e+04    4.12844e+04    3.70360e+03   -9.61450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82967e+04    3.77846e+05    9.44256e+05   -5.81501e+04   -7.29801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09447e+04   -5.85803e+06    1.18570e+06   -4.67233e+06   -4.30101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13750e+02   -2.11027e+02   -3.59683e+01    4.85241e-06

           Step           Time
       21195000    42390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21742e+04    5.99928e+04    4.13141e+04    3.63950e+03   -9.64761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80493e+04    3.77848e+05    9.47987e+05   -5.81766e+04   -7.30874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08375e+04   -5.86472e+06    1.18037e+06   -4.68435e+06   -4.30079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12341e+02   -2.11219e+02   -4.65586e+01    4.72841e-06

           Step           Time
       21200000    42400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12268e+04    6.03469e+04    4.10697e+04    3.67575e+03   -9.55369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83253e+04    3.78584e+05    9.48020e+05   -5.81202e+04   -7.30550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09728e+04   -5.86095e+06    1.18073e+06   -4.68022e+06   -4.30075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12436e+02   -2.10810e+02   -1.81064e+01    4.85048e-06

           Step           Time
       21205000    42410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13059e+04    6.04870e+04    4.12054e+04    3.61852e+03   -9.39255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83137e+04    3.78276e+05    9.44338e+05   -5.82000e+04   -7.30018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10797e+04   -5.85915e+06    1.18413e+06   -4.67502e+06   -4.30064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13336e+02   -2.11388e+02   -1.46195e+00    4.85968e-06

           Step           Time
       21210000    42420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12857e+04    6.06061e+04    4.12649e+04    3.77883e+03   -9.61602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85483e+04    3.77500e+05    9.50181e+05   -5.81391e+04   -7.30640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11584e+04   -5.85983e+06    1.18311e+06   -4.67672e+06   -4.30054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13065e+02   -2.10947e+02    6.57362e+01    4.79861e-06

           Step           Time
       21215000    42430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16121e+04    6.00371e+04    4.10390e+04    3.79517e+03   -9.56786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82350e+04    3.77125e+05    9.48764e+05   -5.81695e+04   -7.30680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09914e+04   -5.86294e+06    1.18100e+06   -4.68193e+06   -4.30045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12509e+02   -2.11167e+02    2.52136e+01    4.83151e-06

           Step           Time
       21220000    42440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14199e+04    5.99306e+04    4.10975e+04    3.87897e+03   -9.51511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83013e+04    3.77706e+05    9.42793e+05   -5.81343e+04   -7.29991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11342e+04   -5.86129e+06    1.18311e+06   -4.67818e+06   -4.30040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.10912e+02   -5.97037e+01    4.84806e-06

           Step           Time
       21225000    42450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19891e+04    5.96784e+04    4.12776e+04    3.62591e+03   -9.64961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85015e+04    3.78318e+05    9.44744e+05   -5.81804e+04   -7.29936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10386e+04   -5.85801e+06    1.18331e+06   -4.67471e+06   -4.30027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.11246e+02   -2.86910e+01    4.69370e-06

           Step           Time
       21230000    42460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14496e+04    6.02672e+04    4.08849e+04    3.65106e+03   -9.52579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82073e+04    3.77842e+05    9.48844e+05   -5.82159e+04   -7.31076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07884e+04   -5.86657e+06    1.18416e+06   -4.68241e+06   -4.30020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13345e+02   -2.11504e+02    5.39914e+01    4.85652e-06

           Step           Time
       21235000    42470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14311e+04    6.07717e+04    4.17182e+04    3.54493e+03   -9.63862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84469e+04    3.77468e+05    9.50098e+05   -5.81135e+04   -7.30605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10858e+04   -5.85924e+06    1.18655e+06   -4.67269e+06   -4.30012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13975e+02   -2.10761e+02    1.49825e+01    4.82518e-06

           Step           Time
       21240000    42480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20140e+04    5.99165e+04    4.08850e+04    3.72241e+03   -9.46623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79422e+04    3.77930e+05    9.48100e+05   -5.80302e+04   -7.30457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14980e+04   -5.86006e+06    1.18140e+06   -4.67865e+06   -4.29998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.10158e+02   -6.48062e+01    4.82259e-06

           Step           Time
       21245000    42490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19404e+04    6.01341e+04    4.13282e+04    3.72349e+03   -9.56333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80540e+04    3.77505e+05    9.48417e+05   -5.80923e+04   -7.30710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12998e+04   -5.86236e+06    1.18170e+06   -4.68066e+06   -4.29988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.10608e+02   -4.66417e+01    4.76936e-06

           Step           Time
       21250000    42500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16726e+04    5.98101e+04    4.14528e+04    3.66595e+03   -9.54748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84545e+04    3.78508e+05    9.46808e+05   -5.81157e+04   -7.30306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11080e+04   -5.85925e+06    1.18436e+06   -4.67488e+06   -4.29987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13397e+02   -2.10777e+02    3.10784e+01    4.80851e-06

           Step           Time
       21255000    42510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17565e+04    5.99637e+04    4.13193e+04    3.66566e+03   -9.52385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81136e+04    3.78469e+05    9.49663e+05   -5.82047e+04   -7.31013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10127e+04   -5.86390e+06    1.18082e+06   -4.68308e+06   -4.29966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12460e+02   -2.11423e+02   -1.35600e+01    4.86881e-06

           Step           Time
       21260000    42520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17216e+04    5.93099e+04    4.12904e+04    3.70822e+03   -9.62166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81599e+04    3.78370e+05    9.48651e+05   -5.81550e+04   -7.30534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09905e+04   -5.86091e+06    1.17953e+06   -4.68139e+06   -4.29961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12118e+02   -2.11062e+02   -2.86646e+01    4.77845e-06

           Step           Time
       21265000    42530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15553e+04    6.02129e+04    4.13220e+04    3.65626e+03   -9.58675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82538e+04    3.78573e+05    9.49168e+05   -5.81643e+04   -7.30987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10173e+04   -5.86386e+06    1.18268e+06   -4.68118e+06   -4.29949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.11130e+02    4.04055e+01    4.84977e-06

           Step           Time
       21270000    42540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16443e+04    5.98048e+04    4.12066e+04    3.69762e+03   -9.60219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80847e+04    3.78530e+05    9.47500e+05   -5.80632e+04   -7.30363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08496e+04   -5.85998e+06    1.18038e+06   -4.67960e+06   -4.29938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12344e+02   -2.10397e+02   -1.99434e+01    4.75169e-06

Writing checkpoint, step 21274600 at Wed Sep 11 06:35:34 2024


           Step           Time
       21275000    42550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15963e+04    6.08616e+04    4.11984e+04    3.54664e+03   -9.73180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82791e+04    3.78192e+05    9.44674e+05   -5.81591e+04   -7.29427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11149e+04   -5.85270e+06    1.18186e+06   -4.67084e+06   -4.29932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12734e+02   -2.11092e+02    2.34462e+01    4.80418e-06

           Step           Time
       21280000    42560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14113e+04    6.00100e+04    4.12202e+04    3.76300e+03   -9.47244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84291e+04    3.78463e+05    9.49774e+05   -5.81231e+04   -7.30578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13263e+04   -5.85898e+06    1.18193e+06   -4.67705e+06   -4.29924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12753e+02   -2.10831e+02    5.08900e+01    4.87475e-06

           Step           Time
       21285000    42570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14558e+04    6.03508e+04    4.07933e+04    3.56625e+03   -9.73543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82175e+04    3.78920e+05    9.49455e+05   -5.81445e+04   -7.30880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09939e+04   -5.86292e+06    1.18358e+06   -4.67934e+06   -4.29920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.10986e+02    4.18816e+01    4.79989e-06

           Step           Time
       21290000    42580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20146e+04    6.01263e+04    4.12256e+04    3.63331e+03   -9.44538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81780e+04    3.78243e+05    9.46646e+05   -5.81205e+04   -7.30122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10890e+04   -5.85763e+06    1.18281e+06   -4.67482e+06   -4.29903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.10812e+02   -2.91909e+01    4.93602e-06

           Step           Time
       21295000    42590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12835e+04    6.03588e+04    4.11575e+04    3.60031e+03   -9.65504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84601e+04    3.77574e+05    9.48505e+05   -5.81336e+04   -7.30334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13046e+04   -5.85889e+06    1.18462e+06   -4.67426e+06   -4.29901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.10907e+02    1.29873e+01    4.88373e-06

           Step           Time
       21300000    42600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16803e+04    6.04463e+04    4.13384e+04    3.71406e+03   -9.57287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82059e+04    3.78362e+05    9.45475e+05   -5.80256e+04   -7.29839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13602e+04   -5.85541e+06    1.18667e+06   -4.66874e+06   -4.29900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14007e+02   -2.10125e+02   -2.35239e+01    4.74306e-06

           Step           Time
       21305000    42610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14787e+04    5.98345e+04    4.12215e+04    3.84157e+03   -9.51246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83625e+04    3.77681e+05    9.50314e+05   -5.81249e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10882e+04   -5.86063e+06    1.18388e+06   -4.67675e+06   -4.29881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13270e+02   -2.10844e+02    2.90504e+01    4.81893e-06

           Step           Time
       21310000    42620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15691e+04    6.04617e+04    4.09654e+04    3.77587e+03   -9.48911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83763e+04    3.78625e+05    9.49609e+05   -5.81781e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12709e+04   -5.85841e+06    1.18225e+06   -4.67616e+06   -4.29877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.11230e+02    7.19798e+01    4.84425e-06

           Step           Time
       21315000    42630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19393e+04    5.93865e+04    4.10907e+04    3.70725e+03   -9.42108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82785e+04    3.77993e+05    9.47372e+05   -5.81365e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11246e+04   -5.86020e+06    1.18200e+06   -4.67820e+06   -4.29868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12772e+02   -2.10928e+02    8.08920e+00    4.74205e-06

           Step           Time
       21320000    42640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16774e+04    6.05582e+04    4.12078e+04    3.77517e+03   -9.79046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85387e+04    3.78383e+05    9.48299e+05   -5.81729e+04   -7.30248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10794e+04   -5.85693e+06    1.18375e+06   -4.67318e+06   -4.29860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13235e+02   -2.11192e+02    6.62760e+01    4.79342e-06

           Step           Time
       21325000    42650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20931e+04    6.03088e+04    4.11490e+04    3.71335e+03   -9.68885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83496e+04    3.77603e+05    9.48660e+05   -5.80803e+04   -7.30361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11676e+04   -5.85834e+06    1.18294e+06   -4.67540e+06   -4.29850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.10521e+02    6.12186e+00    4.82344e-06

           Step           Time
       21330000    42660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16664e+04    6.04041e+04    4.15260e+04    3.81069e+03   -9.62825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82768e+04    3.77805e+05    9.43977e+05   -5.81167e+04   -7.30007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12712e+04   -5.85908e+06    1.18519e+06   -4.67389e+06   -4.29847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13615e+02   -2.10784e+02   -4.02943e+01    4.80389e-06

           Step           Time
       21335000    42670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18048e+04    5.99602e+04    4.11001e+04    3.75844e+03   -9.61627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79625e+04    3.77822e+05    9.49211e+05   -5.81991e+04   -7.30773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08281e+04   -5.86309e+06    1.17831e+06   -4.68478e+06   -4.29837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11797e+02   -2.11382e+02    1.83116e+01    4.84086e-06

           Step           Time
       21340000    42680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16964e+04    5.97889e+04    4.13711e+04    3.56920e+03   -9.55786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80670e+04    3.77646e+05    9.44888e+05   -5.81321e+04   -7.30295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14579e+04   -5.86216e+06    1.18209e+06   -4.68007e+06   -4.29831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12796e+02   -2.10896e+02   -6.09975e+01    4.82962e-06

           Step           Time
       21345000    42690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17853e+04    6.06931e+04    4.10809e+04    3.74148e+03   -9.55108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79963e+04    3.78897e+05    9.45297e+05   -5.81550e+04   -7.30337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12269e+04   -5.86036e+06    1.18091e+06   -4.67944e+06   -4.29814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12484e+02   -2.11062e+02   -6.48319e+01    4.88224e-06

           Step           Time
       21350000    42700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15582e+04    6.03183e+04    4.10064e+04    3.67526e+03   -9.34577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81455e+04    3.78388e+05    9.43173e+05   -5.80928e+04   -7.29752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13284e+04   -5.85736e+06    1.17961e+06   -4.67775e+06   -4.29808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12139e+02   -2.10611e+02   -6.11153e+01    4.89387e-06

           Step           Time
       21355000    42710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20318e+04    6.07234e+04    4.12325e+04    3.67453e+03   -9.40012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80236e+04    3.77813e+05    9.49142e+05   -5.82300e+04   -7.30824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12104e+04   -5.86202e+06    1.18394e+06   -4.67808e+06   -4.29803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13285e+02   -2.11606e+02    2.95041e+01    4.88485e-06

           Step           Time
       21360000    42720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17186e+04    6.01578e+04    4.11872e+04    3.65820e+03   -9.47619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80496e+04    3.77533e+05    9.47728e+05   -5.82104e+04   -7.30440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10918e+04   -5.86096e+06    1.18369e+06   -4.67727e+06   -4.29792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13219e+02   -2.11464e+02   -7.67057e+00    4.82984e-06

           Step           Time
       21365000    42730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14967e+04    5.95671e+04    4.09466e+04    3.67186e+03   -9.73975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82359e+04    3.77734e+05    9.47534e+05   -5.81892e+04   -7.31124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07683e+04   -5.86921e+06    1.18018e+06   -4.68902e+06   -4.29795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12292e+02   -2.11310e+02   -3.41008e+01    4.77746e-06

           Step           Time
       21370000    42740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20797e+04    6.05129e+04    4.11697e+04    3.67588e+03   -9.61311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82603e+04    3.77606e+05    9.47549e+05   -5.80796e+04   -7.30260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10659e+04   -5.85837e+06    1.18650e+06   -4.67187e+06   -4.29775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13964e+02   -2.10516e+02   -4.58687e+01    4.84716e-06

           Step           Time
       21375000    42750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17667e+04    6.05304e+04    4.12054e+04    3.56347e+03   -9.49644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81375e+04    3.77056e+05    9.53846e+05   -5.81472e+04   -7.31120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11120e+04   -5.86163e+06    1.18295e+06   -4.67867e+06   -4.29774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13024e+02   -2.11005e+02    6.73690e+01    4.92085e-06

           Step           Time
       21380000    42760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14643e+04    6.09062e+04    4.13162e+04    3.44502e+03   -9.47342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81503e+04    3.77233e+05    9.48205e+05   -5.81519e+04   -7.30319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08604e+04   -5.85924e+06    1.18272e+06   -4.67651e+06   -4.29770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12964e+02   -2.11040e+02    3.78252e+01    4.84718e-06

           Step           Time
       21385000    42770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14720e+04    6.01778e+04    4.09622e+04    3.78492e+03   -9.59940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81510e+04    3.78150e+05    9.49841e+05   -5.81711e+04   -7.30942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10128e+04   -5.86364e+06    1.18162e+06   -4.68202e+06   -4.29756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12671e+02   -2.11179e+02    1.21202e+01    4.86234e-06

           Step           Time
       21390000    42780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15431e+04    6.06995e+04    4.11013e+04    3.66963e+03   -9.56293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81572e+04    3.78109e+05    9.47555e+05   -5.81143e+04   -7.30877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07258e+04   -5.86488e+06    1.18068e+06   -4.68421e+06   -4.29744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12422e+02   -2.10767e+02   -4.23779e+01    4.84303e-06

           Step           Time
       21395000    42790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16078e+04    6.05414e+04    4.11669e+04    3.66018e+03   -9.47760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82678e+04    3.77902e+05    9.46123e+05   -5.81176e+04   -7.30335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11051e+04   -5.86057e+06    1.18266e+06   -4.67792e+06   -4.29731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12946e+02   -2.10791e+02   -4.37642e+01    4.85030e-06

           Step           Time
       21400000    42800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15043e+04    6.01237e+04    4.11100e+04    3.65357e+03   -9.39539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83945e+04    3.77301e+05    9.45635e+05   -5.82114e+04   -7.30278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10974e+04   -5.86157e+06    1.18360e+06   -4.67797e+06   -4.29733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13194e+02   -2.11471e+02    7.57772e+00    4.87251e-06

           Step           Time
       21405000    42810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15185e+04    5.99900e+04    4.08851e+04    3.72100e+03   -9.50652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82128e+04    3.78506e+05    9.47616e+05   -5.80999e+04   -7.30435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12124e+04   -5.86030e+06    1.18332e+06   -4.67698e+06   -4.29726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.10663e+02    1.12198e+01    4.89561e-06

           Step           Time
       21410000    42820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15459e+04    5.99684e+04    4.12655e+04    3.60776e+03   -9.44440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81461e+04    3.77572e+05    9.42413e+05   -5.81555e+04   -7.29761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12394e+04   -5.85945e+06    1.18151e+06   -4.67794e+06   -4.29722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12643e+02   -2.11066e+02   -7.11113e+01    4.97237e-06

           Step           Time
       21415000    42830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19146e+04    5.97532e+04    4.11445e+04    3.58305e+03   -9.64190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82164e+04    3.77702e+05    9.49611e+05   -5.80435e+04   -7.30617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10429e+04   -5.86088e+06    1.18195e+06   -4.67894e+06   -4.29711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.10254e+02   -1.21856e+01    4.79277e-06

           Step           Time
       21420000    42840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21166e+04    6.06442e+04    4.13953e+04    3.71836e+03   -9.67059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81159e+04    3.78027e+05    9.44919e+05   -5.81049e+04   -7.29706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11258e+04   -5.85478e+06    1.18322e+06   -4.67156e+06   -4.29698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13096e+02   -2.10699e+02   -5.08175e+01    4.84688e-06

           Step           Time
       21425000    42850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16214e+04    6.02694e+04    4.13887e+04    3.71301e+03   -9.55349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83774e+04    3.77781e+05    9.43764e+05   -5.81851e+04   -7.29963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08963e+04   -5.85956e+06    1.18439e+06   -4.67517e+06   -4.29692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.11281e+02   -2.43751e+01    4.88437e-06

           Step           Time
       21430000    42860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16708e+04    6.09633e+04    4.11330e+04    3.70614e+03   -9.50639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80393e+04    3.78292e+05    9.52086e+05   -5.82045e+04   -7.31029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12917e+04   -5.86082e+06    1.18354e+06   -4.67728e+06   -4.29684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13179e+02   -2.11421e+02    5.50256e+01    4.78373e-06

           Step           Time
       21435000    42870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19589e+04    6.02483e+04    4.14016e+04    3.61634e+03   -9.45102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82043e+04    3.78326e+05    9.52011e+05   -5.82110e+04   -7.31136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05561e+04   -5.86270e+06    1.18193e+06   -4.68077e+06   -4.29671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12754e+02   -2.11468e+02    5.80577e+01    4.81537e-06

           Step           Time
       21440000    42880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17856e+04    6.08909e+04    4.12413e+04    3.82293e+03   -9.63975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83704e+04    3.77228e+05    9.47918e+05   -5.81847e+04   -7.30149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09905e+04   -5.85707e+06    1.18315e+06   -4.67392e+06   -4.29677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.11278e+02    3.35337e+01    4.80155e-06

Writing checkpoint, step 21443500 at Wed Sep 11 06:50:34 2024


           Step           Time
       21445000    42890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13464e+04    6.03558e+04    4.10692e+04    3.57332e+03   -9.58537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83696e+04    3.78291e+05    9.48925e+05   -5.82306e+04   -7.31022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07765e+04   -5.86533e+06    1.18733e+06   -4.67800e+06   -4.29671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14183e+02   -2.11610e+02    7.49348e+00    4.73906e-06

           Step           Time
       21450000    42900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16752e+04    6.01134e+04    4.10296e+04    3.69242e+03   -9.62048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81478e+04    3.78609e+05    9.44673e+05   -5.81919e+04   -7.30049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08352e+04   -5.85952e+06    1.18513e+06   -4.67439e+06   -4.29653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13601e+02   -2.11330e+02   -2.06673e+01    4.81813e-06

           Step           Time
       21455000    42910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19429e+04    6.03997e+04    4.09257e+04    3.63237e+03   -9.57904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79754e+04    3.78107e+05    9.53950e+05   -5.82118e+04   -7.31699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06784e+04   -5.86717e+06    1.18380e+06   -4.68337e+06   -4.29648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13249e+02   -2.11474e+02    5.52475e+01    4.86963e-06

           Step           Time
       21460000    42920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14052e+04    6.03559e+04    4.09049e+04    3.79255e+03   -9.43845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84033e+04    3.77725e+05    9.53326e+05   -5.82113e+04   -7.31154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12790e+04   -5.86200e+06    1.18670e+06   -4.67530e+06   -4.29641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14016e+02   -2.11470e+02    1.07432e+02    4.94932e-06

           Step           Time
       21465000    42930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18097e+04    5.94058e+04    4.10464e+04    3.61117e+03   -9.63193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80415e+04    3.78200e+05    9.47918e+05   -5.82178e+04   -7.30562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10952e+04   -5.86235e+06    1.18264e+06   -4.67971e+06   -4.29633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.11517e+02   -5.94053e+00    4.85022e-06

           Step           Time
       21470000    42940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15263e+04    6.04514e+04    4.10079e+04    3.71574e+03   -9.67241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84199e+04    3.78444e+05    9.46392e+05   -5.81869e+04   -7.30752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10786e+04   -5.86435e+06    1.18357e+06   -4.68078e+06   -4.29618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.11293e+02   -6.14881e+00    4.87894e-06

           Step           Time
       21475000    42950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15772e+04    6.07383e+04    4.11962e+04    3.73146e+03   -9.41971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82819e+04    3.78361e+05    9.47367e+05   -5.81738e+04   -7.30494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09585e+04   -5.86032e+06    1.18642e+06   -4.67390e+06   -4.29611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13941e+02   -2.11199e+02    7.82077e+00    4.86920e-06

           Step           Time
       21480000    42960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17306e+04    6.00531e+04    4.11517e+04    3.63647e+03   -9.54635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83407e+04    3.78249e+05    9.49220e+05   -5.81208e+04   -7.30608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05991e+04   -5.86077e+06    1.18711e+06   -4.67366e+06   -4.29606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14124e+02   -2.10814e+02   -3.42703e+00    4.88714e-06

           Step           Time
       21485000    42970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18379e+04    5.95271e+04    4.10101e+04    3.70347e+03   -9.42371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82521e+04    3.77768e+05    9.48995e+05   -5.82104e+04   -7.30584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11322e+04   -5.86124e+06    1.18179e+06   -4.67945e+06   -4.29599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.11464e+02    1.64624e+01    4.75736e-06

           Step           Time
       21490000    42980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12485e+04    6.02527e+04    4.10759e+04    3.55420e+03   -9.60550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84364e+04    3.78828e+05    9.48061e+05   -5.81636e+04   -7.30489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09554e+04   -5.86025e+06    1.18202e+06   -4.67823e+06   -4.29585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.11124e+02    3.22116e+01    4.83365e-06

           Step           Time
       21495000    42990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18024e+04    6.00528e+04    4.12095e+04    3.59752e+03   -9.66509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84118e+04    3.77925e+05    9.51379e+05   -5.81952e+04   -7.30965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06650e+04   -5.86247e+06    1.18151e+06   -4.68096e+06   -4.29574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12642e+02   -2.11354e+02    8.52732e+01    4.83049e-06

           Step           Time
       21500000    43000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20990e+04    5.99528e+04    4.10737e+04    3.68051e+03   -9.71814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80661e+04    3.78552e+05    9.45963e+05   -5.81683e+04   -7.30290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05752e+04   -5.86083e+06    1.18393e+06   -4.67689e+06   -4.29570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.11158e+02   -2.67202e+01    4.92240e-06

           Step           Time
       21505000    43010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14041e+04    6.01836e+04    4.12734e+04    3.64394e+03   -9.80927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80603e+04    3.78452e+05    9.51769e+05   -5.81322e+04   -7.30970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10406e+04   -5.86181e+06    1.18351e+06   -4.67830e+06   -4.29564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13170e+02   -2.10897e+02    2.90625e+01    4.86249e-06

           Step           Time
       21510000    43020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13517e+04    6.01870e+04    4.11108e+04    3.69495e+03   -9.58079e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83747e+04    3.78554e+05    9.48541e+05   -5.82128e+04   -7.31085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10731e+04   -5.86575e+06    1.18443e+06   -4.68132e+06   -4.29552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13414e+02   -2.11481e+02    2.22882e+01    4.90285e-06

           Step           Time
       21515000    43030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20302e+04    6.03014e+04    4.10794e+04    3.80224e+03   -9.63083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83275e+04    3.78535e+05    9.45124e+05   -5.81920e+04   -7.30698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08234e+04   -5.86478e+06    1.18368e+06   -4.68110e+06   -4.29544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13217e+02   -2.11330e+02   -5.36821e+00    4.82276e-06

           Step           Time
       21520000    43040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11488e+04    6.10530e+04    4.09644e+04    3.71368e+03   -9.56704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81536e+04    3.78788e+05    9.46064e+05   -5.82061e+04   -7.30530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13394e+04   -5.86185e+06    1.18656e+06   -4.67529e+06   -4.29542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13977e+02   -2.11432e+02    8.27301e+00    4.83394e-06

           Step           Time
       21525000    43050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17331e+04    5.99637e+04    4.15690e+04    3.73694e+03   -9.72752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82872e+04    3.78806e+05    9.45528e+05   -5.81969e+04   -7.30272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09950e+04   -5.86002e+06    1.18447e+06   -4.67556e+06   -4.29531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13425e+02   -2.11366e+02   -2.58292e+00    4.93362e-06

           Step           Time
       21530000    43060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17231e+04    5.95765e+04    4.11804e+04    3.61121e+03   -9.47404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85041e+04    3.79036e+05    9.46564e+05   -5.81255e+04   -7.30330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09833e+04   -5.85972e+06    1.18624e+06   -4.67349e+06   -4.29524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13893e+02   -2.10848e+02   -1.65493e+01    4.86028e-06

           Step           Time
       21535000    43070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15610e+04    6.01586e+04    4.10136e+04    3.60887e+03   -9.44661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80961e+04    3.78945e+05    9.49969e+05   -5.81805e+04   -7.30433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.04290e+04   -5.85818e+06    1.18142e+06   -4.67676e+06   -4.29512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12618e+02   -2.11247e+02    5.78146e+01    4.83720e-06

           Step           Time
       21540000    43080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17928e+04    6.01269e+04    4.09988e+04    3.66265e+03   -9.53574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82231e+04    3.79097e+05    9.46119e+05   -5.80775e+04   -7.30498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11533e+04   -5.86142e+06    1.18573e+06   -4.67568e+06   -4.29497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13760e+02   -2.10501e+02   -3.84250e+01    4.76985e-06

           Step           Time
       21545000    43090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15139e+04    6.00335e+04    4.13394e+04    3.77557e+03   -9.82767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80260e+04    3.78290e+05    9.48844e+05   -5.81805e+04   -7.30854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10434e+04   -5.86368e+06    1.18650e+06   -4.67718e+06   -4.29498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13962e+02   -2.11247e+02   -1.79645e+01    4.86860e-06

           Step           Time
       21550000    43100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18046e+04    6.05752e+04    4.13096e+04    3.65717e+03   -9.60688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83077e+04    3.78462e+05    9.47376e+05   -5.81222e+04   -7.30529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14515e+04   -5.86008e+06    1.18409e+06   -4.67599e+06   -4.29486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13325e+02   -2.10824e+02   -1.27847e+01    4.87931e-06

           Step           Time
       21555000    43110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15077e+04    5.98518e+04    4.12726e+04    3.53121e+03   -9.73041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84575e+04    3.78972e+05    9.48762e+05   -5.81853e+04   -7.30789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13088e+04   -5.86214e+06    1.18219e+06   -4.67995e+06   -4.29479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12821e+02   -2.11282e+02    7.00442e+01    4.84454e-06

           Step           Time
       21560000    43120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14767e+04    6.03881e+04    4.14695e+04    3.70310e+03   -9.62000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81468e+04    3.78315e+05    9.45938e+05   -5.80938e+04   -7.30371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10984e+04   -5.86089e+06    1.18269e+06   -4.67820e+06   -4.29470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.10618e+02   -1.96366e+01    4.84719e-06

           Step           Time
       21565000    43130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19272e+04    6.06479e+04    4.11814e+04    3.50127e+03   -9.60535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80759e+04    3.77225e+05    9.52816e+05   -5.81904e+04   -7.30842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10994e+04   -5.85974e+06    1.17993e+06   -4.67981e+06   -4.29462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12224e+02   -2.11319e+02    8.93662e+01    4.85500e-06

           Step           Time
       21570000    43140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20545e+04    5.99937e+04    4.12997e+04    3.66871e+03   -9.65621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82892e+04    3.77168e+05    9.46841e+05   -5.81564e+04   -7.30343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08611e+04   -5.86106e+06    1.18441e+06   -4.67666e+06   -4.29457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13410e+02   -2.11072e+02   -1.13366e+01    4.79100e-06

           Step           Time
       21575000    43150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15759e+04    5.98328e+04    4.11569e+04    3.76351e+03   -9.55756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82642e+04    3.78242e+05    9.48604e+05   -5.82185e+04   -7.30876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10942e+04   -5.86400e+06    1.18060e+06   -4.68340e+06   -4.29446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12402e+02   -2.11523e+02    3.14170e+01    4.93643e-06

           Step           Time
       21580000    43160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16426e+04    6.00861e+04    4.10735e+04    3.81112e+03   -9.63105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81573e+04    3.78478e+05    9.46193e+05   -5.81384e+04   -7.29831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10941e+04   -5.85555e+06    1.18297e+06   -4.67258e+06   -4.29438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13028e+02   -2.10941e+02    1.86529e+01    4.89380e-06

           Step           Time
       21585000    43170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15496e+04    6.01687e+04    4.09960e+04    3.77004e+03   -9.52859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81498e+04    3.78341e+05    9.48078e+05   -5.81169e+04   -7.30526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13876e+04   -5.86047e+06    1.18286e+06   -4.67761e+06   -4.29428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12999e+02   -2.10786e+02   -2.19840e+01    4.77031e-06

           Step           Time
       21590000    43180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12207e+04    6.02982e+04    4.14130e+04    3.77994e+03   -9.69229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83708e+04    3.78060e+05    9.51074e+05   -5.81737e+04   -7.30758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11993e+04   -5.86004e+06    1.18316e+06   -4.67687e+06   -4.29422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13080e+02   -2.11198e+02    9.00983e+01    4.77297e-06

           Step           Time
       21595000    43190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18668e+04    6.01728e+04    4.12695e+04    3.47821e+03   -9.52854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84030e+04    3.77146e+05    9.53813e+05   -5.81642e+04   -7.31417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11204e+04   -5.86459e+06    1.18807e+06   -4.67652e+06   -4.29419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14379e+02   -2.11128e+02    1.01078e+02    4.89595e-06

           Step           Time
       21600000    43200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17301e+04    6.03086e+04    4.11671e+04    3.50516e+03   -9.62111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82514e+04    3.76792e+05    9.47314e+05   -5.80978e+04   -7.30434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10068e+04   -5.86199e+06    1.17999e+06   -4.68200e+06   -4.29405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12239e+02   -2.10648e+02   -3.53860e+01    4.85518e-06

           Step           Time
       21605000    43210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16339e+04    6.11181e+04    4.14879e+04    3.65899e+03   -9.58025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82742e+04    3.78105e+05    9.44952e+05   -5.81014e+04   -7.29686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12392e+04   -5.85408e+06    1.18307e+06   -4.67100e+06   -4.29387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.10674e+02   -3.74864e+01    4.89624e-06

           Step           Time
       21610000    43220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15825e+04    6.06772e+04    4.14299e+04    3.65715e+03   -9.79649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82496e+04    3.77149e+05    9.48919e+05   -5.82090e+04   -7.30709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12202e+04   -5.86221e+06    1.18363e+06   -4.67858e+06   -4.29395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13202e+02   -2.11454e+02   -7.77870e+00    4.80387e-06

Writing checkpoint, step 21612100 at Wed Sep 11 07:05:33 2024


           Step           Time
       21615000    43230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17682e+04    6.02305e+04    4.10698e+04    3.72627e+03   -9.75654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81534e+04    3.78387e+05    9.48334e+05   -5.81030e+04   -7.30451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10334e+04   -5.85966e+06    1.18442e+06   -4.67524e+06   -4.29381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13413e+02   -2.10685e+02    1.02393e+01    4.85628e-06

           Step           Time
       21620000    43240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15781e+04    5.96503e+04    4.14873e+04    3.69486e+03   -9.62116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82225e+04    3.78577e+05    9.43725e+05   -5.80284e+04   -7.30382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10419e+04   -5.86349e+06    1.17967e+06   -4.68381e+06   -4.29375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12157e+02   -2.10145e+02   -8.29585e+01    4.81088e-06

           Step           Time
       21625000    43250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20078e+04    6.04006e+04    4.11376e+04    3.68436e+03   -9.57607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83182e+04    3.77730e+05    9.49204e+05   -5.81149e+04   -7.30571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09848e+04   -5.85994e+06    1.18273e+06   -4.67721e+06   -4.29364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12965e+02   -2.10771e+02    2.92569e+01    4.92839e-06

           Step           Time
       21630000    43260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16599e+04    6.03504e+04    4.11929e+04    3.69039e+03   -9.73604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83638e+04    3.78636e+05    9.50868e+05   -5.80444e+04   -7.30560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15344e+04   -5.85709e+06    1.18632e+06   -4.67077e+06   -4.29359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13915e+02   -2.10261e+02    4.08162e+01    4.96341e-06

           Step           Time
       21635000    43270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16297e+04    6.03123e+04    4.11952e+04    3.76114e+03   -9.45328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83960e+04    3.77467e+05    9.47629e+05   -5.80639e+04   -7.29933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14118e+04   -5.85505e+06    1.18262e+06   -4.67243e+06   -4.29350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.10402e+02    1.45919e+01    4.86158e-06

           Step           Time
       21640000    43280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15054e+04    6.06504e+04    4.17801e+04    3.61276e+03   -9.68873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83115e+04    3.76889e+05    9.47336e+05   -5.81518e+04   -7.29950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11874e+04   -5.85606e+06    1.18106e+06   -4.67500e+06   -4.29338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12524e+02   -2.11039e+02    2.22357e+01    4.86184e-06

           Step           Time
       21645000    43290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20423e+04    6.00305e+04    4.11258e+04    3.82955e+03   -9.47854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81958e+04    3.77397e+05    9.41338e+05   -5.81225e+04   -7.29490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11410e+04   -5.85740e+06    1.18618e+06   -4.67122e+06   -4.29344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13879e+02   -2.10827e+02   -7.66881e+01    4.88893e-06

           Step           Time
       21650000    43300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17381e+04    5.99950e+04    4.11574e+04    3.67586e+03   -9.65055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83233e+04    3.76684e+05    9.50616e+05   -5.80787e+04   -7.30699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09920e+04   -5.86154e+06    1.18148e+06   -4.68006e+06   -4.29340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.10509e+02    1.40660e+01    4.85764e-06

           Step           Time
       21655000    43310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11933e+04    6.08216e+04    4.14107e+04    3.61763e+03   -9.72884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83953e+04    3.76305e+05    9.49862e+05   -5.81244e+04   -7.30424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13264e+04   -5.85916e+06    1.18334e+06   -4.67582e+06   -4.29317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.10840e+02    3.16275e+01    4.88893e-06

           Step           Time
       21660000    43320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16081e+04    6.01112e+04    4.12726e+04    3.61599e+03   -9.75075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80655e+04    3.77315e+05    9.48818e+05   -5.81454e+04   -7.30772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11273e+04   -5.86368e+06    1.18642e+06   -4.67726e+06   -4.29315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13942e+02   -2.10992e+02   -1.78199e+01    4.90482e-06

           Step           Time
       21665000    43330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10139e+04    6.01362e+04    4.15342e+04    3.61045e+03   -9.64543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81648e+04    3.77468e+05    9.49715e+05   -5.82539e+04   -7.31106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10863e+04   -5.86623e+06    1.18337e+06   -4.68286e+06   -4.29311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.11780e+02    5.71052e+01    4.82463e-06

           Step           Time
       21670000    43340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19946e+04    6.01213e+04    4.12257e+04    3.68828e+03   -9.61173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82391e+04    3.76182e+05    9.47454e+05   -5.81870e+04   -7.30235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09178e+04   -5.86033e+06    1.18130e+06   -4.67903e+06   -4.29302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12586e+02   -2.11294e+02    4.21321e-01    4.73254e-06

           Step           Time
       21675000    43350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14254e+04    6.05552e+04    4.10264e+04    3.64497e+03   -9.68955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82416e+04    3.77847e+05    9.49064e+05   -5.81258e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12620e+04   -5.85907e+06    1.18564e+06   -4.67343e+06   -4.29291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13735e+02   -2.10850e+02    2.90489e+01    4.86296e-06

           Step           Time
       21680000    43360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11143e+04    6.06459e+04    4.11111e+04    3.70134e+03   -9.66800e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83280e+04    3.77458e+05    9.48344e+05   -5.81611e+04   -7.30304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11922e+04   -5.85898e+06    1.18516e+06   -4.67382e+06   -4.29289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13609e+02   -2.11106e+02    4.32138e+01    4.87412e-06

           Step           Time
       21685000    43370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11428e+04    6.01040e+04    4.13721e+04    3.65192e+03   -9.80541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82614e+04    3.78063e+05    9.49949e+05   -5.81730e+04   -7.31099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11245e+04   -5.86530e+06    1.18158e+06   -4.68372e+06   -4.29269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12660e+02   -2.11193e+02    7.54871e+00    4.86933e-06

           Step           Time
       21690000    43380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18909e+04    6.05051e+04    4.16231e+04    3.68323e+03   -9.67550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83940e+04    3.77104e+05    9.42417e+05   -5.81501e+04   -7.29471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13582e+04   -5.85556e+06    1.18402e+06   -4.67154e+06   -4.29261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13306e+02   -2.11026e+02   -4.57311e+01    4.93164e-06

           Step           Time
       21695000    43390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18038e+04    6.04210e+04    4.12399e+04    3.69644e+03   -9.45144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82153e+04    3.76970e+05    9.47428e+05   -5.82045e+04   -7.30956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09641e+04   -5.86648e+06    1.18058e+06   -4.68590e+06   -4.29248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.11421e+02   -2.41065e+01    4.92008e-06

           Step           Time
       21700000    43400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14660e+04    6.06386e+04    4.12755e+04    3.50409e+03   -9.59737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85004e+04    3.78005e+05    9.46009e+05   -5.81235e+04   -7.30206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11535e+04   -5.85922e+06    1.18370e+06   -4.67553e+06   -4.29245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.10834e+02   -3.48954e+00    4.85927e-06

           Step           Time
       21705000    43410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13392e+04    6.03850e+04    4.12896e+04    3.69316e+03   -9.59317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81751e+04    3.77484e+05    9.52031e+05   -5.81349e+04   -7.30945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07563e+04   -5.86202e+06    1.18358e+06   -4.67845e+06   -4.29233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13190e+02   -2.10916e+02    4.89244e+01    4.78107e-06

           Step           Time
       21710000    43420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13749e+04    5.98986e+04    4.11313e+04    3.51903e+03   -9.75792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82228e+04    3.77919e+05    9.47268e+05   -5.81458e+04   -7.30555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13194e+04   -5.86280e+06    1.17977e+06   -4.68303e+06   -4.29231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12182e+02   -2.10995e+02    5.51860e+00    4.87508e-06

           Step           Time
       21715000    43430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16315e+04    5.96695e+04    4.10973e+04    3.68165e+03   -9.49618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82288e+04    3.77345e+05    9.51441e+05   -5.81972e+04   -7.31340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10569e+04   -5.86694e+06    1.18244e+06   -4.68450e+06   -4.29228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.11368e+02    3.10410e+01    4.82553e-06

           Step           Time
       21720000    43440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15260e+04    6.05112e+04    4.11149e+04    3.67145e+03   -9.71054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81273e+04    3.77036e+05    9.45978e+05   -5.81586e+04   -7.30662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10306e+04   -5.86549e+06    1.18203e+06   -4.68346e+06   -4.29211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12780e+02   -2.11088e+02   -4.91463e+01    4.85522e-06

           Step           Time
       21725000    43450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19020e+04    6.07338e+04    4.10209e+04    3.76628e+03   -9.64081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81990e+04    3.77493e+05    9.42723e+05   -5.81259e+04   -7.29369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14047e+04   -5.85421e+06    1.18380e+06   -4.67042e+06   -4.29204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.10851e+02   -4.28440e+01    4.79456e-06

           Step           Time
       21730000    43460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13487e+04    6.05765e+04    4.08022e+04    3.76815e+03   -9.66582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82257e+04    3.77835e+05    9.47667e+05   -5.80973e+04   -7.30198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14395e+04   -5.85808e+06    1.18277e+06   -4.67532e+06   -4.29204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.10644e+02    1.69665e+00    4.85193e-06

           Step           Time
       21735000    43470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18680e+04    5.96621e+04    4.12951e+04    3.80543e+03   -9.60151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82520e+04    3.77671e+05    9.48355e+05   -5.81998e+04   -7.30860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12144e+04   -5.86428e+06    1.18298e+06   -4.68130e+06   -4.29193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.11387e+02    1.29387e-01    4.82081e-06

           Step           Time
       21740000    43480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14422e+04    6.04984e+04    4.09087e+04    3.73229e+03   -9.60262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80546e+04    3.77787e+05    9.47234e+05   -5.81333e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12241e+04   -5.85947e+06    1.18189e+06   -4.67758e+06   -4.29186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12742e+02   -2.10905e+02   -1.37911e+01    4.86356e-06

           Step           Time
       21745000    43490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17307e+04    5.94943e+04    4.09176e+04    3.60888e+03   -9.65968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82721e+04    3.77956e+05    9.51557e+05   -5.81153e+04   -7.30832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10817e+04   -5.86148e+06    1.18326e+06   -4.67823e+06   -4.29177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.10774e+02    3.61353e+01    4.88374e-06

           Step           Time
       21750000    43500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15525e+04    6.00068e+04    4.13216e+04    3.64215e+03   -9.63932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83839e+04    3.78235e+05    9.44777e+05   -5.81267e+04   -7.30010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12132e+04   -5.85873e+06    1.18416e+06   -4.67457e+06   -4.29165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13343e+02   -2.10857e+02    2.51111e+01    4.78888e-06

           Step           Time
       21755000    43510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16959e+04    5.96242e+04    4.10495e+04    3.78073e+03   -9.51328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84900e+04    3.78645e+05    9.44587e+05   -5.81215e+04   -7.30321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12308e+04   -5.86174e+06    1.18718e+06   -4.67456e+06   -4.29156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14142e+02   -2.10819e+02   -3.57009e+01    4.77631e-06

           Step           Time
       21760000    43520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13471e+04    6.03991e+04    4.13619e+04    3.62587e+03   -9.54120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83923e+04    3.78088e+05    9.49340e+05   -5.82003e+04   -7.30725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12914e+04   -5.86114e+06    1.18282e+06   -4.67832e+06   -4.29148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.11391e+02    8.61547e+01    4.86727e-06

           Step           Time
       21765000    43530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17723e+04    5.94956e+04    4.14804e+04    3.79991e+03   -9.53924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84973e+04    3.77856e+05    9.50317e+05   -5.81724e+04   -7.30469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10855e+04   -5.85810e+06    1.18296e+06   -4.67514e+06   -4.29140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.11188e+02    4.16489e+01    4.88168e-06

           Step           Time
       21770000    43540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18486e+04    5.95540e+04    4.11717e+04    3.50447e+03   -9.45409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83368e+04    3.77825e+05    9.45430e+05   -5.81277e+04   -7.30656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13345e+04   -5.86514e+06    1.18396e+06   -4.68118e+06   -4.29132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13291e+02   -2.10864e+02   -6.55563e+01    4.82643e-06

           Step           Time
       21775000    43550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15805e+04    5.96831e+04    4.11042e+04    3.73102e+03   -9.47439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83473e+04    3.78550e+05    9.49151e+05   -5.81074e+04   -7.30721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13781e+04   -5.86127e+06    1.18055e+06   -4.68071e+06   -4.29115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12389e+02   -2.10717e+02    5.64549e+00    4.67853e-06

           Step           Time
       21780000    43560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15670e+04    6.06488e+04    4.08676e+04    3.60237e+03   -9.55417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82796e+04    3.77766e+05    9.46908e+05   -5.81602e+04   -7.30437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12785e+04   -5.86117e+06    1.18354e+06   -4.67763e+06   -4.29108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.11100e+02   -6.53146e+00    4.88751e-06

Writing checkpoint, step 21781000 at Wed Sep 11 07:20:33 2024


           Step           Time
       21785000    43570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12447e+04    6.05818e+04    4.11294e+04    3.63959e+03   -9.62002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83774e+04    3.77750e+05    9.47232e+05   -5.81623e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11637e+04   -5.86169e+06    1.18120e+06   -4.68049e+06   -4.29102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.11115e+02    1.53270e+01    4.86027e-06

           Step           Time
       21790000    43580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17625e+04    6.01208e+04    4.13547e+04    3.65810e+03   -9.64980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82247e+04    3.76992e+05    9.50461e+05   -5.81847e+04   -7.30758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10031e+04   -5.86184e+06    1.18311e+06   -4.67872e+06   -4.29095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.11277e+02    3.48558e+01    4.78479e-06

           Step           Time
       21795000    43590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14121e+04    6.03299e+04    4.13902e+04    3.63772e+03   -9.50963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81248e+04    3.78302e+05    9.45449e+05   -5.81423e+04   -7.30313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09399e+04   -5.86119e+06    1.18240e+06   -4.67879e+06   -4.29084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.10970e+02   -3.12597e+01    4.82557e-06

           Step           Time
       21800000    43600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18754e+04    5.99614e+04    4.13842e+04    3.74037e+03   -9.43157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81336e+04    3.77610e+05    9.47316e+05   -5.81698e+04   -7.30624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14208e+04   -5.86240e+06    1.18227e+06   -4.68013e+06   -4.29073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12844e+02   -2.11169e+02   -3.26901e+01    4.80249e-06

           Step           Time
       21805000    43610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18469e+04    6.03072e+04    4.13628e+04    3.64916e+03   -9.70339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84839e+04    3.77782e+05    9.44531e+05   -5.80994e+04   -7.29885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11011e+04   -5.85758e+06    1.18393e+06   -4.67366e+06   -4.29059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13282e+02   -2.10659e+02   -5.96038e+01    4.80635e-06

           Step           Time
       21810000    43620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17601e+04    5.99899e+04    4.10056e+04    3.74131e+03   -9.65707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81941e+04    3.77050e+05    9.50879e+05   -5.82056e+04   -7.30876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11991e+04   -5.86281e+06    1.18112e+06   -4.68169e+06   -4.29054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12538e+02   -2.11429e+02    4.20937e+01    4.91816e-06

           Step           Time
       21815000    43630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20042e+04    5.93400e+04    4.10783e+04    3.69035e+03   -9.53691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81240e+04    3.77669e+05    9.48616e+05   -5.81857e+04   -7.30521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11540e+04   -5.86125e+06    1.18256e+06   -4.67869e+06   -4.29056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.11284e+02    8.17559e+00    4.85595e-06

           Step           Time
       21820000    43640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16476e+04    5.95504e+04    4.13151e+04    3.67056e+03   -9.79360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83482e+04    3.77964e+05    9.49706e+05   -5.82070e+04   -7.30624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10338e+04   -5.86100e+06    1.18321e+06   -4.67779e+06   -4.29050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.11439e+02    2.56255e+01    4.98893e-06

           Step           Time
       21825000    43650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16680e+04    6.03298e+04    4.15088e+04    3.67863e+03   -9.49910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82874e+04    3.77694e+05    9.49896e+05   -5.80997e+04   -7.30386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10242e+04   -5.85738e+06    1.18531e+06   -4.67206e+06   -4.29035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13649e+02   -2.10661e+02    4.34317e+01    4.84472e-06

           Step           Time
       21830000    43660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16801e+04    6.03858e+04    4.09001e+04    3.63413e+03   -9.59310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80928e+04    3.77462e+05    9.51057e+05   -5.81872e+04   -7.31155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07894e+04   -5.86533e+06    1.18403e+06   -4.68130e+06   -4.29026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13308e+02   -2.11295e+02    3.35293e+01    4.84394e-06

           Step           Time
       21835000    43670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19085e+04    6.00257e+04    4.12083e+04    3.70757e+03   -9.56662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83393e+04    3.78015e+05    9.47322e+05   -5.81522e+04   -7.30407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14835e+04   -5.85977e+06    1.17924e+06   -4.68053e+06   -4.29007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12043e+02   -2.11042e+02   -1.25462e+01    4.79940e-06

           Step           Time
       21840000    43680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14271e+04    6.06817e+04    4.09977e+04    3.57658e+03   -9.51208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82003e+04    3.78035e+05    9.46811e+05   -5.82142e+04   -7.30057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08675e+04   -5.85770e+06    1.18442e+06   -4.67327e+06   -4.29008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13413e+02   -2.11491e+02    3.70636e+01    4.91172e-06

           Step           Time
       21845000    43690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19600e+04    6.03454e+04    4.11222e+04    3.65646e+03   -9.31790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81889e+04    3.77551e+05    9.46254e+05   -5.81493e+04   -7.30087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13670e+04   -5.85790e+06    1.17926e+06   -4.67864e+06   -4.28995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12047e+02   -2.11021e+02   -1.11912e+01    4.80468e-06

           Step           Time
       21850000    43700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15560e+04    6.01185e+04    4.12682e+04    3.69008e+03   -9.66520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83487e+04    3.78554e+05    9.50848e+05   -5.81703e+04   -7.30868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13173e+04   -5.86081e+06    1.18165e+06   -4.67916e+06   -4.28985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12680e+02   -2.11173e+02    5.57877e+01    4.90458e-06

           Step           Time
       21855000    43710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12453e+04    6.03451e+04    4.15856e+04    3.60740e+03   -9.71945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83789e+04    3.77941e+05    9.45802e+05   -5.82217e+04   -7.30365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11647e+04   -5.86152e+06    1.18219e+06   -4.67933e+06   -4.28988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.11546e+02    6.79308e-01    4.87700e-06

           Step           Time
       21860000    43720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16933e+04    5.99808e+04    4.14756e+04    3.78486e+03   -9.69731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82050e+04    3.78387e+05    9.46957e+05   -5.81567e+04   -7.30389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09823e+04   -5.86028e+06    1.18141e+06   -4.67886e+06   -4.28979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12617e+02   -2.11074e+02   -1.87999e+01    4.87866e-06

           Step           Time
       21865000    43730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14187e+04    5.99634e+04    4.13654e+04    3.64419e+03   -9.50096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82432e+04    3.77455e+05    9.48208e+05   -5.81484e+04   -7.30919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12339e+04   -5.86530e+06    1.18193e+06   -4.68337e+06   -4.28970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12755e+02   -2.11014e+02    1.10601e+01    4.81635e-06

           Step           Time
       21870000    43740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18625e+04    6.02193e+04    4.08169e+04    3.56051e+03   -9.47411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82010e+04    3.77591e+05    9.47688e+05   -5.81271e+04   -7.30669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12757e+04   -5.86308e+06    1.18399e+06   -4.67908e+06   -4.28962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13300e+02   -2.10859e+02   -1.53095e+01    4.87798e-06

           Step           Time
       21875000    43750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18745e+04    6.03088e+04    4.12352e+04    3.70784e+03   -9.55103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79786e+04    3.77573e+05    9.47798e+05   -5.82253e+04   -7.30466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11669e+04   -5.86079e+06    1.18378e+06   -4.67702e+06   -4.28956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.11572e+02    2.18300e+01    4.92221e-06

           Step           Time
       21880000    43760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17916e+04    6.02235e+04    4.08775e+04    3.61918e+03   -9.47553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83506e+04    3.77744e+05    9.44230e+05   -5.81853e+04   -7.30348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11938e+04   -5.86311e+06    1.17930e+06   -4.68380e+06   -4.28944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12059e+02   -2.11281e+02   -2.29164e+01    4.79669e-06

           Step           Time
       21885000    43770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14167e+04    6.02470e+04    4.07661e+04    3.91961e+03   -9.53033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83204e+04    3.77295e+05    9.49870e+05   -5.81385e+04   -7.30709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09035e+04   -5.86202e+06    1.18471e+06   -4.67731e+06   -4.28938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13489e+02   -2.10942e+02    2.64120e+01    4.96521e-06

           Step           Time
       21890000    43780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16363e+04    6.00957e+04    4.12066e+04    3.65452e+03   -9.44265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81558e+04    3.77477e+05    9.49931e+05   -5.81766e+04   -7.31065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08294e+04   -5.86528e+06    1.18149e+06   -4.68379e+06   -4.28923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.11219e+02   -6.90703e+00    4.95800e-06

           Step           Time
       21895000    43790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15713e+04    6.03355e+04    4.12403e+04    3.68083e+03   -9.45170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83356e+04    3.78117e+05    9.51886e+05   -5.82352e+04   -7.31529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10793e+04   -5.86673e+06    1.18369e+06   -4.68304e+06   -4.28911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13219e+02   -2.11644e+02    4.41834e+01    4.92914e-06

           Step           Time
       21900000    43800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15256e+04    6.10354e+04    4.09468e+04    3.82604e+03   -9.57459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82254e+04    3.77717e+05    9.46792e+05   -5.81497e+04   -7.30437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13543e+04   -5.86067e+06    1.18333e+06   -4.67734e+06   -4.28901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.11024e+02   -6.58232e+00    4.87985e-06

           Step           Time
       21905000    43810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17540e+04    6.01774e+04    4.08831e+04    3.56505e+03   -9.59477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82888e+04    3.77626e+05    9.41834e+05   -5.81581e+04   -7.29518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07813e+04   -5.85803e+06    1.18449e+06   -4.67354e+06   -4.28907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.11085e+02   -3.41973e+01    4.93237e-06

           Step           Time
       21910000    43820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16961e+04    5.96054e+04    4.12702e+04    3.71540e+03   -9.67592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84399e+04    3.77985e+05    9.47067e+05   -5.81238e+04   -7.30412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10701e+04   -5.86107e+06    1.18680e+06   -4.67428e+06   -4.28892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14041e+02   -2.10836e+02    1.00518e+01    4.86601e-06

           Step           Time
       21915000    43830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15333e+04    6.01024e+04    4.10663e+04    3.64066e+03   -9.42172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81892e+04    3.77515e+05    9.50444e+05   -5.81739e+04   -7.31072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10320e+04   -5.86480e+06    1.18035e+06   -4.68445e+06   -4.28884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12334e+02   -2.11199e+02    1.29214e+01    4.90950e-06

           Step           Time
       21920000    43840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16616e+04    5.99432e+04    4.11600e+04    3.70012e+03   -9.47942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81872e+04    3.77950e+05    9.46110e+05   -5.81510e+04   -7.30412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07956e+04   -5.86224e+06    1.18443e+06   -4.67781e+06   -4.28880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13414e+02   -2.11033e+02   -2.94644e+01    4.84252e-06

           Step           Time
       21925000    43850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15836e+04    6.03493e+04    4.08794e+04    3.51152e+03   -9.38488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82326e+04    3.77987e+05    9.48074e+05   -5.81783e+04   -7.30659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12089e+04   -5.86232e+06    1.18260e+06   -4.67972e+06   -4.28870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.11231e+02    1.51558e+01    4.89057e-06

           Step           Time
       21930000    43860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18011e+04    6.02492e+04    4.07238e+04    3.70177e+03   -9.57827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82236e+04    3.77046e+05    9.48737e+05   -5.81453e+04   -7.30318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09565e+04   -5.85946e+06    1.18300e+06   -4.67646e+06   -4.28861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.10991e+02    1.61288e+01    4.84298e-06

           Step           Time
       21935000    43870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13773e+04    6.06522e+04    4.12831e+04    3.80354e+03   -9.66773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82929e+04    3.77605e+05    9.45966e+05   -5.82161e+04   -7.30254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07229e+04   -5.86072e+06    1.18330e+06   -4.67742e+06   -4.28848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13115e+02   -2.11505e+02    4.10062e+01    4.91506e-06

           Step           Time
       21940000    43880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16407e+04    5.96837e+04    4.08500e+04    3.63006e+03   -9.48275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84971e+04    3.77802e+05    9.48491e+05   -5.81545e+04   -7.30848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10019e+04   -5.86452e+06    1.17967e+06   -4.68485e+06   -4.28843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12156e+02   -2.11058e+02    1.42795e+01    4.95556e-06

           Step           Time
       21945000    43890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11678e+04    6.02463e+04    4.12289e+04    3.50924e+03   -9.47214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83595e+04    3.76768e+05    9.46753e+05   -5.82096e+04   -7.30359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13163e+04   -5.86193e+06    1.18407e+06   -4.67785e+06   -4.28832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13321e+02   -2.11458e+02    5.09470e+00    4.90053e-06

Writing checkpoint, step 21949800 at Wed Sep 11 07:35:34 2024


           Step           Time
       21950000    43900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20865e+04    6.08500e+04    4.13513e+04    3.55103e+03   -9.52176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81085e+04    3.77998e+05    9.48731e+05   -5.81396e+04   -7.30085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08481e+04   -5.85498e+06    1.18427e+06   -4.67071e+06   -4.28819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.10951e+02    3.42935e+01    4.93952e-06

           Step           Time
       21955000    43910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16863e+04    6.02446e+04    4.13336e+04    3.70177e+03   -9.54478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81207e+04    3.77197e+05    9.48921e+05   -5.81744e+04   -7.30077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12602e+04   -5.85602e+06    1.18125e+06   -4.67477e+06   -4.28815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12575e+02   -2.11203e+02    5.47457e+01    4.89523e-06

           Step           Time
       21960000    43920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18564e+04    5.94797e+04    4.11634e+04    3.57644e+03   -9.63235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81324e+04    3.77015e+05    9.48777e+05   -5.81021e+04   -7.31020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13900e+04   -5.86654e+06    1.18206e+06   -4.68449e+06   -4.28804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.10678e+02   -2.19624e+01    4.88851e-06

           Step           Time
       21965000    43930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15402e+04    6.00107e+04    4.10374e+04    3.68171e+03   -9.28591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83207e+04    3.77762e+05    9.49970e+05   -5.81213e+04   -7.30741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10751e+04   -5.86142e+06    1.18199e+06   -4.67943e+06   -4.28795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12770e+02   -2.10818e+02    5.17141e+01    4.81525e-06

           Step           Time
       21970000    43940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17530e+04    5.99512e+04    4.12924e+04    3.59810e+03   -9.60248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82630e+04    3.77497e+05    9.52270e+05   -5.80853e+04   -7.30397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09078e+04   -5.85612e+06    1.18154e+06   -4.67458e+06   -4.28784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12650e+02   -2.10557e+02    5.05690e+01    4.84141e-06

           Step           Time
       21975000    43950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16268e+04    5.97633e+04    4.09446e+04    3.49286e+03   -9.37601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81581e+04    3.78391e+05    9.48117e+05   -5.81551e+04   -7.30501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12446e+04   -5.86080e+06    1.18378e+06   -4.67702e+06   -4.28784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.11063e+02    3.25860e+01    4.84412e-06

           Step           Time
       21980000    43960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17215e+04    5.97206e+04    4.10405e+04    3.73331e+03   -9.43755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80442e+04    3.77547e+05    9.44887e+05   -5.80905e+04   -7.30131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13138e+04   -5.86083e+06    1.18546e+06   -4.67537e+06   -4.28772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13689e+02   -2.10595e+02   -8.09161e+01    4.86268e-06

           Step           Time
       21985000    43970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11579e+04    6.05801e+04    4.11911e+04    3.73214e+03   -9.38941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84388e+04    3.76920e+05    9.50497e+05   -5.81104e+04   -7.31098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11885e+04   -5.86477e+06    1.18134e+06   -4.68344e+06   -4.28750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12596e+02   -2.10738e+02    5.07125e+01    4.91562e-06

           Step           Time
       21990000    43980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15648e+04    6.03654e+04    4.10233e+04    3.62603e+03   -9.37738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81592e+04    3.76926e+05    9.50227e+05   -5.81263e+04   -7.30692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09500e+04   -5.86158e+06    1.18275e+06   -4.67884e+06   -4.28749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.10854e+02    1.17635e+01    4.89832e-06

           Step           Time
       21995000    43990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16157e+04    6.00875e+04    4.08607e+04    3.56093e+03   -9.47688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83724e+04    3.76426e+05    9.46523e+05   -5.80964e+04   -7.29970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10696e+04   -5.85876e+06    1.18064e+06   -4.67812e+06   -4.28741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12412e+02   -2.10637e+02    8.94321e+00    4.90283e-06

           Step           Time
       22000000    44000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16861e+04    5.99670e+04    4.11401e+04    3.71718e+03   -9.67886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82978e+04    3.77650e+05    9.50114e+05   -5.81545e+04   -7.30840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10022e+04   -5.86266e+06    1.18209e+06   -4.68057e+06   -4.28723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.11059e+02   -1.05052e+01    4.84299e-06

           Step           Time
       22005000    44010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18999e+04    6.09641e+04    4.11288e+04    3.79991e+03   -9.71652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81876e+04    3.75998e+05    9.50717e+05   -5.81302e+04   -7.30475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08708e+04   -5.85903e+06    1.18172e+06   -4.67731e+06   -4.28717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12698e+02   -2.10882e+02    4.09198e+01    4.85540e-06

           Step           Time
       22010000    44020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13947e+04    6.06750e+04    4.12489e+04    3.75606e+03   -9.53662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82048e+04    3.76172e+05    9.49284e+05   -5.81355e+04   -7.29894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13129e+04   -5.85456e+06    1.18277e+06   -4.67179e+06   -4.28710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.10921e+02    2.25712e+01    4.91382e-06

           Step           Time
       22015000    44030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15721e+04    6.04397e+04    4.12530e+04    3.58849e+03   -9.76006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81345e+04    3.76427e+05    9.46536e+05   -5.81257e+04   -7.30198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09070e+04   -5.86101e+06    1.18240e+06   -4.67861e+06   -4.28710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.10850e+02   -2.85074e+01    4.88951e-06

           Step           Time
       22020000    44040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16773e+04    6.06772e+04    4.10341e+04    3.63326e+03   -9.45922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81683e+04    3.76741e+05    9.48359e+05   -5.81761e+04   -7.30366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10611e+04   -5.85994e+06    1.18028e+06   -4.67967e+06   -4.28696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12316e+02   -2.11215e+02   -2.98018e+01    4.90482e-06

           Step           Time
       22025000    44050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19877e+04    6.01717e+04    4.11496e+04    3.60550e+03   -9.64775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82236e+04    3.77134e+05    9.46275e+05   -5.81900e+04   -7.30319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10372e+04   -5.86144e+06    1.18402e+06   -4.67743e+06   -4.28687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13306e+02   -2.11316e+02   -2.13737e+01    4.91841e-06

           Step           Time
       22030000    44060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15248e+04    6.03840e+04    4.10130e+04    3.85248e+03   -9.54608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81849e+04    3.77221e+05    9.46451e+05   -5.80349e+04   -7.29878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14911e+04   -5.85624e+06    1.18349e+06   -4.67275e+06   -4.28674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.10192e+02   -3.14738e+01    4.92442e-06

           Step           Time
       22035000    44070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14773e+04    5.97774e+04    4.10157e+04    3.58264e+03   -9.49788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81195e+04    3.77999e+05    9.42574e+05   -5.82036e+04   -7.30205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08688e+04   -5.86434e+06    1.17908e+06   -4.68525e+06   -4.28663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12001e+02   -2.11414e+02   -5.90392e+01    4.94142e-06

           Step           Time
       22040000    44080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16044e+04    5.99495e+04    4.12696e+04    3.62485e+03   -9.56443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83415e+04    3.78002e+05    9.49356e+05   -5.80465e+04   -7.30251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10471e+04   -5.85693e+06    1.18271e+06   -4.67422e+06   -4.28661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.10276e+02    1.13640e+01    4.91768e-06

           Step           Time
       22045000    44090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20845e+04    6.05124e+04    4.11356e+04    3.57531e+03   -9.42668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81651e+04    3.76503e+05    9.50310e+05   -5.81855e+04   -7.30570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10848e+04   -5.85994e+06    1.18243e+06   -4.67752e+06   -4.28645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12885e+02   -2.11283e+02    1.87490e+01    4.96828e-06

           Step           Time
       22050000    44100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15628e+04    5.90493e+04    4.08358e+04    3.78037e+03   -9.46962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82792e+04    3.78304e+05    9.52120e+05   -5.82135e+04   -7.31578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09123e+04   -5.86862e+06    1.18248e+06   -4.68613e+06   -4.28635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.11486e+02    5.08944e+01    4.85591e-06

           Step           Time
       22055000    44110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16673e+04    6.01882e+04    4.11926e+04    3.76080e+03   -9.46480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86694e+04    3.78474e+05    9.42739e+05   -5.81272e+04   -7.29524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10701e+04   -5.85507e+06    1.18107e+06   -4.67400e+06   -4.28626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12526e+02   -2.10860e+02   -2.31035e+01    4.91968e-06

           Step           Time
       22060000    44120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20351e+04    6.01094e+04    4.11859e+04    3.53545e+03   -9.38704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81580e+04    3.77209e+05    9.45190e+05   -5.81120e+04   -7.29893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08954e+04   -5.85811e+06    1.18211e+06   -4.67600e+06   -4.28618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.10750e+02   -1.19889e+01    4.88809e-06

           Step           Time
       22065000    44130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17394e+04    6.03663e+04    4.11574e+04    3.59537e+03   -9.62567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79494e+04    3.78219e+05    9.48015e+05   -5.81755e+04   -7.30816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12176e+04   -5.86371e+06    1.18212e+06   -4.68158e+06   -4.28605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12805e+02   -2.11211e+02   -2.44786e+01    4.82129e-06

           Step           Time
       22070000    44140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18236e+04    5.99839e+04    4.10890e+04    3.78723e+03   -9.40572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82559e+04    3.77986e+05    9.48497e+05   -5.80875e+04   -7.30382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09981e+04   -5.85890e+06    1.18634e+06   -4.67255e+06   -4.28600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13922e+02   -2.10573e+02    1.25222e+00    4.95210e-06

           Step           Time
       22075000    44150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15678e+04    6.05913e+04    4.09588e+04    3.65676e+03   -9.75243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81160e+04    3.77808e+05    9.47962e+05   -5.81171e+04   -7.30841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10126e+04   -5.86460e+06    1.18253e+06   -4.68207e+06   -4.28587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12912e+02   -2.10787e+02   -1.55208e+01    4.94431e-06

           Step           Time
       22080000    44160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18085e+04    5.98288e+04    4.10791e+04    3.66672e+03   -9.59374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82142e+04    3.76767e+05    9.50508e+05   -5.81822e+04   -7.30965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08305e+04   -5.86472e+06    1.18321e+06   -4.68152e+06   -4.28581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.11259e+02   -1.10776e+01    4.99453e-06

           Step           Time
       22085000    44170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13876e+04    6.02759e+04    4.15210e+04    3.67542e+03   -9.58109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84336e+04    3.76500e+05    9.44591e+05   -5.81117e+04   -7.29850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10064e+04   -5.85880e+06    1.18066e+06   -4.67814e+06   -4.28564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12418e+02   -2.10748e+02   -1.12725e+00    5.01931e-06

           Step           Time
       22090000    44180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12077e+04    6.00208e+04    4.12705e+04    3.62754e+03   -9.51762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81916e+04    3.77434e+05    9.47580e+05   -5.80990e+04   -7.30330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10187e+04   -5.86057e+06    1.18514e+06   -4.67542e+06   -4.28562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13604e+02   -2.10656e+02   -9.80413e+00    4.93232e-06

           Step           Time
       22095000    44190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19728e+04    6.04373e+04    4.11936e+04    3.64675e+03   -9.54412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81843e+04    3.77543e+05    9.46367e+05   -5.81118e+04   -7.30265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11169e+04   -5.85985e+06    1.18422e+06   -4.67562e+06   -4.28541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13360e+02   -2.10749e+02   -8.53046e+00    4.86907e-06

           Step           Time
       22100000    44200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19602e+04    5.98572e+04    4.10285e+04    3.71475e+03   -9.49170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79476e+04    3.77808e+05    9.45024e+05   -5.81325e+04   -7.30053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10732e+04   -5.85974e+06    1.18088e+06   -4.67886e+06   -4.28533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12476e+02   -2.10899e+02   -5.89155e+01    4.93740e-06

           Step           Time
       22105000    44210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18966e+04    5.99227e+04    4.09870e+04    3.75685e+03   -9.47367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82475e+04    3.78206e+05    9.49952e+05   -5.81997e+04   -7.30644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10654e+04   -5.86008e+06    1.18272e+06   -4.67736e+06   -4.28518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.11386e+02    4.72885e+01    4.92273e-06

           Step           Time
       22110000    44220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20422e+04    6.01967e+04    4.11156e+04    3.57986e+03   -9.41246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80249e+04    3.77581e+05    9.48770e+05   -5.81289e+04   -7.30507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07409e+04   -5.86056e+06    1.18217e+06   -4.67839e+06   -4.28514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.10873e+02   -5.02181e+00    4.89537e-06

           Step           Time
       22115000    44230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17939e+04    6.00055e+04    4.09763e+04    3.76210e+03   -9.46537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81217e+04    3.78253e+05    9.47583e+05   -5.82208e+04   -7.30831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09125e+04   -5.86459e+06    1.18286e+06   -4.68173e+06   -4.28510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12999e+02   -2.11540e+02   -6.77045e+00    4.86509e-06

Writing checkpoint, step 22118600 at Wed Sep 11 07:50:33 2024


           Step           Time
       22120000    44240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13833e+04    6.03046e+04    4.11340e+04    3.57444e+03   -9.58309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83837e+04    3.78444e+05    9.46960e+05   -5.81152e+04   -7.30723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10451e+04   -5.86370e+06    1.18556e+06   -4.67814e+06   -4.28502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13715e+02   -2.10774e+02   -1.20316e+01    4.94223e-06

           Step           Time
       22125000    44250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14125e+04    6.11778e+04    4.12429e+04    3.62698e+03   -9.63943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82840e+04    3.78653e+05    9.41720e+05   -5.81599e+04   -7.29552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11175e+04   -5.85609e+06    1.18371e+06   -4.67238e+06   -4.28481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13225e+02   -2.11097e+02   -5.19728e+01    4.94079e-06

           Step           Time
       22130000    44260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13724e+04    6.01808e+04    4.08429e+04    3.68787e+03   -9.51372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83941e+04    3.77625e+05    9.46306e+05   -5.80253e+04   -7.29972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11241e+04   -5.85773e+06    1.18087e+06   -4.67686e+06   -4.28482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12474e+02   -2.10123e+02   -1.34004e+01    4.91752e-06

           Step           Time
       22135000    44270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10779e+04    6.00185e+04    4.08991e+04    3.71324e+03   -9.46573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84050e+04    3.78147e+05    9.48054e+05   -5.80671e+04   -7.30357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14233e+04   -5.85936e+06    1.18075e+06   -4.67862e+06   -4.28475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12440e+02   -2.10425e+02    2.49860e+01    4.92957e-06

           Step           Time
       22140000    44280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15955e+04    5.98550e+04    4.13000e+04    3.61030e+03   -9.45235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83460e+04    3.78229e+05    9.50088e+05   -5.81393e+04   -7.30868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09298e+04   -5.86232e+06    1.18398e+06   -4.67834e+06   -4.28464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13297e+02   -2.10948e+02    2.14271e+01    4.97107e-06

           Step           Time
       22145000    44290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16098e+04    6.01715e+04    4.12110e+04    3.64506e+03   -9.47896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81767e+04    3.77243e+05    9.49798e+05   -5.81352e+04   -7.30725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07910e+04   -5.86222e+06    1.18122e+06   -4.68100e+06   -4.28456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12565e+02   -2.10919e+02   -2.36616e+00    4.89596e-06

           Step           Time
       22150000    44300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19291e+04    6.06208e+04    4.12536e+04    3.65028e+03   -9.53265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79261e+04    3.76975e+05    9.46080e+05   -5.81164e+04   -7.30343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09129e+04   -5.86174e+06    1.18227e+06   -4.67946e+06   -4.28439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12844e+02   -2.10782e+02   -7.16075e+01    5.02420e-06

           Step           Time
       22155000    44310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15571e+04    6.03791e+04    4.10561e+04    3.62132e+03   -9.63515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80854e+04    3.77506e+05    9.46284e+05   -5.81550e+04   -7.30450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10448e+04   -5.86275e+06    1.18193e+06   -4.68082e+06   -4.28436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12754e+02   -2.11062e+02   -3.02579e+01    4.95328e-06

           Step           Time
       22160000    44320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20869e+04    6.02437e+04    4.11108e+04    3.67892e+03   -9.55412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82374e+04    3.77151e+05    9.49497e+05   -5.81552e+04   -7.30263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09829e+04   -5.85735e+06    1.18301e+06   -4.67434e+06   -4.28422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13040e+02   -2.11064e+02    3.05708e+01    4.95810e-06

           Step           Time
       22165000    44330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16715e+04    6.00925e+04    4.05291e+04    3.74028e+03   -9.56594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81558e+04    3.78081e+05    9.44071e+05   -5.81150e+04   -7.29645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12285e+04   -5.85656e+06    1.18077e+06   -4.67579e+06   -4.28410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12447e+02   -2.10772e+02   -1.91290e+01    4.97034e-06

           Step           Time
       22170000    44340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16855e+04    6.08983e+04    4.12194e+04    3.62883e+03   -9.59896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82775e+04    3.77297e+05    9.43407e+05   -5.81003e+04   -7.29843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06402e+04   -5.85908e+06    1.18421e+06   -4.67487e+06   -4.28399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13357e+02   -2.10666e+02   -4.72489e+01    4.94635e-06

           Step           Time
       22175000    44350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13249e+04    6.03730e+04    4.09351e+04    3.62359e+03   -9.43063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83137e+04    3.77890e+05    9.48872e+05   -5.82000e+04   -7.30931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10064e+04   -5.86460e+06    1.18285e+06   -4.68175e+06   -4.28396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12997e+02   -2.11388e+02   -4.17137e+00    4.99002e-06

           Step           Time
       22180000    44360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18974e+04    5.98468e+04    4.07471e+04    3.72149e+03   -9.51740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80712e+04    3.77309e+05    9.49235e+05   -5.81281e+04   -7.30570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13496e+04   -5.86117e+06    1.18261e+06   -4.67856e+06   -4.28385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12935e+02   -2.10867e+02    9.97111e+00    4.96362e-06

           Step           Time
       22185000    44370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16542e+04    6.00845e+04    4.11065e+04    3.71270e+03   -9.56378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84808e+04    3.78090e+05    9.46896e+05   -5.81569e+04   -7.30235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13157e+04   -5.85873e+06    1.18058e+06   -4.67815e+06   -4.28377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.11076e+02    1.31296e+01    4.91377e-06

           Step           Time
       22190000    44380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16400e+04    6.01204e+04    4.10124e+04    3.71215e+03   -9.73132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81860e+04    3.77434e+05    9.48353e+05   -5.81349e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12000e+04   -5.86153e+06    1.18419e+06   -4.67734e+06   -4.28360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.10916e+02   -3.13399e+01    4.94331e-06

           Step           Time
       22195000    44390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17715e+04    6.05022e+04    4.10605e+04    3.64668e+03   -9.66371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82035e+04    3.76995e+05    9.43869e+05   -5.80509e+04   -7.29529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09692e+04   -5.85599e+06    1.18274e+06   -4.67325e+06   -4.28363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12967e+02   -2.10308e+02   -5.47345e+01    4.99411e-06

           Step           Time
       22200000    44400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18539e+04    5.99356e+04    4.10015e+04    3.52141e+03   -9.52377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81963e+04    3.77074e+05    9.48177e+05   -5.81391e+04   -7.30507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13660e+04   -5.86160e+06    1.18409e+06   -4.67751e+06   -4.28347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13325e+02   -2.10947e+02    9.29299e-01    5.12706e-06

           Step           Time
       22205000    44410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13275e+04    6.01862e+04    4.12951e+04    3.71242e+03   -9.66732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82195e+04    3.77617e+05    9.49214e+05   -5.81816e+04   -7.30793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09657e+04   -5.86324e+06    1.18103e+06   -4.68222e+06   -4.28342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12515e+02   -2.11255e+02    2.18960e+01    4.89927e-06

           Step           Time
       22210000    44420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22613e+04    6.06256e+04    4.10866e+04    3.66925e+03   -9.60457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81602e+04    3.76640e+05    9.45059e+05   -5.80136e+04   -7.29824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12012e+04   -5.85716e+06    1.18381e+06   -4.67335e+06   -4.28329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.10038e+02   -8.35077e+01    5.01120e-06

           Step           Time
       22215000    44430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17618e+04    5.99352e+04    4.10868e+04    3.75815e+03   -9.45124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82232e+04    3.76774e+05    9.51713e+05   -5.81647e+04   -7.30964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10479e+04   -5.86295e+06    1.18385e+06   -4.67910e+06   -4.28322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.11132e+02    3.93462e+01    4.94699e-06

           Step           Time
       22220000    44440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14033e+04    6.02733e+04    4.12080e+04    3.60391e+03   -9.59811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80655e+04    3.76897e+05    9.49171e+05   -5.80590e+04   -7.30217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.17082e+04   -5.85750e+06    1.18251e+06   -4.67499e+06   -4.28315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.10366e+02    2.28764e+01    5.00681e-06

           Step           Time
       22225000    44450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17817e+04    6.06290e+04    4.13245e+04    3.54232e+03   -9.43253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83062e+04    3.76478e+05    9.48097e+05   -5.81746e+04   -7.30305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11860e+04   -5.85931e+06    1.18505e+06   -4.67426e+06   -4.28302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13579e+02   -2.11204e+02    5.53483e+01    4.99343e-06

           Step           Time
       22230000    44460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16207e+04    6.06975e+04    4.12467e+04    3.71672e+03   -9.46141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83305e+04    3.76406e+05    9.42713e+05   -5.81535e+04   -7.29602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09633e+04   -5.85794e+06    1.18873e+06   -4.66922e+06   -4.28299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14552e+02   -2.11051e+02   -4.19722e+01    4.86631e-06

           Step           Time
       22235000    44470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18250e+04    6.06303e+04    4.12798e+04    3.65803e+03   -9.68377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81446e+04    3.76394e+05    9.45013e+05   -5.81376e+04   -7.29929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09774e+04   -5.85919e+06    1.18467e+06   -4.67452e+06   -4.28287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13477e+02   -2.10936e+02   -3.64766e+01    4.96613e-06

           Step           Time
       22240000    44480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15131e+04    6.00062e+04    4.12296e+04    3.68517e+03   -9.47754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83563e+04    3.77398e+05    9.46969e+05   -5.82123e+04   -7.30093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10197e+04   -5.85844e+06    1.18071e+06   -4.67774e+06   -4.28269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12430e+02   -2.11477e+02    6.30871e+00    4.97841e-06

           Step           Time
       22245000    44490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17455e+04    5.93588e+04    4.11014e+04    3.64697e+03   -9.33518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85486e+04    3.76717e+05    9.43844e+05   -5.81498e+04   -7.30135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11043e+04   -5.86276e+06    1.18438e+06   -4.67839e+06   -4.28262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.11024e+02   -3.47526e+00    4.98616e-06

           Step           Time
       22250000    44500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15562e+04    6.01123e+04    4.09849e+04    3.51910e+03   -9.61545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83594e+04    3.77451e+05    9.44030e+05   -5.81296e+04   -7.29957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11934e+04   -5.86011e+06    1.18563e+06   -4.67448e+06   -4.28252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13732e+02   -2.10878e+02   -2.99901e+01    4.91250e-06

           Step           Time
       22255000    44510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16064e+04    6.04970e+04    4.08532e+04    3.67848e+03   -9.40955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81647e+04    3.77127e+05    9.47164e+05   -5.80907e+04   -7.30429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10670e+04   -5.86164e+06    1.18480e+06   -4.67683e+06   -4.28236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13514e+02   -2.10596e+02   -2.16846e+01    4.91000e-06

           Step           Time
       22260000    44520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16903e+04    6.04137e+04    4.12167e+04    3.60177e+03   -9.62480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82025e+04    3.76151e+05    9.46385e+05   -5.81553e+04   -7.29757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12074e+04   -5.85648e+06    1.18170e+06   -4.67478e+06   -4.28229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.11064e+02    2.45956e+00    4.95662e-06

           Step           Time
       22265000    44530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16882e+04    6.01644e+04    4.13026e+04    3.83451e+03   -9.73227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83358e+04    3.76797e+05    9.54298e+05   -5.81465e+04   -7.31049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07756e+04   -5.86117e+06    1.18241e+06   -4.67876e+06   -4.28219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12882e+02   -2.11000e+02    6.59271e+01    4.94754e-06

           Step           Time
       22270000    44540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20850e+04    5.98716e+04    4.13708e+04    3.66063e+03   -9.60428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82356e+04    3.76682e+05    9.43358e+05   -5.81501e+04   -7.29438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10946e+04   -5.85577e+06    1.18242e+06   -4.67336e+06   -4.28213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.11027e+02   -4.26097e+01    4.97976e-06

           Step           Time
       22275000    44550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17664e+04    6.05021e+04    4.12762e+04    3.75721e+03   -9.67463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80804e+04    3.76325e+05    9.48697e+05   -5.81807e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11742e+04   -5.86309e+06    1.18307e+06   -4.68002e+06   -4.28201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.11248e+02   -1.71110e+01    4.93929e-06

           Step           Time
       22280000    44560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19393e+04    5.97811e+04    4.13058e+04    3.62999e+03   -9.51581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81189e+04    3.77281e+05    9.46895e+05   -5.81061e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06597e+04   -5.86344e+06    1.18281e+06   -4.68063e+06   -4.28196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.10708e+02   -2.32033e+01    4.89836e-06

           Step           Time
       22285000    44570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19076e+04    6.09485e+04    4.14058e+04    3.80962e+03   -9.68303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81678e+04    3.77183e+05    9.51732e+05   -5.80913e+04   -7.30165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16154e+04   -5.85265e+06    1.18228e+06   -4.67037e+06   -4.28180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.10601e+02    6.56532e+01    4.92244e-06

Writing checkpoint, step 22287500 at Wed Sep 11 08:05:34 2024


           Step           Time
       22290000    44580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17313e+04    5.95938e+04    4.14685e+04    3.76334e+03   -9.47682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82364e+04    3.77087e+05    9.55720e+05   -5.81699e+04   -7.31209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09763e+04   -5.86116e+06    1.18471e+06   -4.67645e+06   -4.28179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13489e+02   -2.11170e+02    1.36628e+02    4.82804e-06

           Step           Time
       22295000    44590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11619e+04    6.01295e+04    4.12534e+04    3.66248e+03   -9.56680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83904e+04    3.77398e+05    9.50990e+05   -5.81162e+04   -7.30505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12608e+04   -5.85849e+06    1.18161e+06   -4.67688e+06   -4.28163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.10780e+02    7.04288e+01    5.02975e-06

           Step           Time
       22300000    44600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16292e+04    6.00296e+04    4.15769e+04    3.58488e+03   -9.45626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83075e+04    3.77310e+05    9.49532e+05   -5.81755e+04   -7.30999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10114e+04   -5.86464e+06    1.18154e+06   -4.68310e+06   -4.28152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12651e+02   -2.11211e+02    1.24568e+01    4.93937e-06

           Step           Time
       22305000    44610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15871e+04    6.04683e+04    4.11695e+04    3.74854e+03   -9.57582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80633e+04    3.76615e+05    9.50332e+05   -5.82797e+04   -7.30909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11289e+04   -5.86384e+06    1.18274e+06   -4.68110e+06   -4.28144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.11967e+02    4.58680e+01    4.97153e-06

           Step           Time
       22310000    44620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16745e+04    5.98612e+04    4.14175e+04    3.65244e+03   -9.56849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84018e+04    3.77720e+05    9.44267e+05   -5.81763e+04   -7.29799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11760e+04   -5.85756e+06    1.18347e+06   -4.67409e+06   -4.28140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.11216e+02   -2.25308e+00    4.88759e-06

           Step           Time
       22315000    44630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19052e+04    6.07110e+04    4.12611e+04    3.68574e+03   -9.37763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82292e+04    3.75830e+05    9.46225e+05   -5.81241e+04   -7.30221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11688e+04   -5.86070e+06    1.18655e+06   -4.67414e+06   -4.28135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13977e+02   -2.10838e+02   -1.86819e+01    4.89112e-06

           Step           Time
       22320000    44640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11855e+04    6.02258e+04    4.17678e+04    3.68719e+03   -9.52383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83163e+04    3.77227e+05    9.45410e+05   -5.81557e+04   -7.29934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10777e+04   -5.85812e+06    1.17958e+06   -4.67854e+06   -4.28128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12133e+02   -2.11067e+02    2.58776e+01    4.84121e-06

           Step           Time
       22325000    44650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10284e+04    6.01807e+04    4.12303e+04    3.78639e+03   -9.46092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85276e+04    3.76880e+05    9.47755e+05   -5.81267e+04   -7.30539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08254e+04   -5.86277e+06    1.18142e+06   -4.68135e+06   -4.28118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12618e+02   -2.10857e+02    1.53975e+01    4.94295e-06

           Step           Time
       22330000    44660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14967e+04    6.01758e+04    4.12939e+04    3.65863e+03   -9.61768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83777e+04    3.77016e+05    9.46013e+05   -5.81220e+04   -7.30458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11246e+04   -5.86316e+06    1.18231e+06   -4.68085e+06   -4.28105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12855e+02   -2.10823e+02   -1.68862e+01    4.96781e-06

           Step           Time
       22335000    44670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14163e+04    6.00559e+04    4.13229e+04    3.61933e+03   -9.50523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84068e+04    3.76436e+05    9.45119e+05   -5.81742e+04   -7.29941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07428e+04   -5.85997e+06    1.18034e+06   -4.67963e+06   -4.28105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12333e+02   -2.11202e+02   -1.36605e+01    4.97000e-06

           Step           Time
       22340000    44680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13266e+04    6.04966e+04    4.13706e+04    3.48967e+03   -9.49475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85939e+04    3.77944e+05    9.47081e+05   -5.81423e+04   -7.30187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11235e+04   -5.85808e+06    1.18332e+06   -4.67476e+06   -4.28089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13122e+02   -2.10970e+02    4.36690e+01    4.95357e-06

           Step           Time
       22345000    44690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24398e+04    6.08426e+04    4.12153e+04    3.66599e+03   -9.66831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81886e+04    3.76848e+05    9.47576e+05   -5.81393e+04   -7.29780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11023e+04   -5.85373e+06    1.18566e+06   -4.66808e+06   -4.28082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13740e+02   -2.10948e+02   -4.83413e-01    4.95937e-06

           Step           Time
       22350000    44700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12229e+04    6.06152e+04    4.15111e+04    3.80879e+03   -9.59279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83486e+04    3.77933e+05    9.53600e+05   -5.81425e+04   -7.31138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07353e+04   -5.86134e+06    1.18302e+06   -4.67832e+06   -4.28070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.10972e+02    8.66172e+01    4.89568e-06

           Step           Time
       22355000    44710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15962e+04    6.07243e+04    4.11900e+04    3.78041e+03   -9.53766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84237e+04    3.76859e+05    9.44661e+05   -5.81627e+04   -7.30319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10814e+04   -5.86258e+06    1.18282e+06   -4.67975e+06   -4.28061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12990e+02   -2.11118e+02   -2.09688e+01    4.93187e-06

           Step           Time
       22360000    44720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19340e+04    5.93801e+04    4.09661e+04    3.67822e+03   -9.54496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86278e+04    3.77448e+05    9.49858e+05   -5.81134e+04   -7.30776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11257e+04   -5.86240e+06    1.18319e+06   -4.67920e+06   -4.28053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.10761e+02    3.80652e+01    4.91048e-06

           Step           Time
       22365000    44730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15146e+04    6.01745e+04    4.11693e+04    3.74276e+03   -9.55472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83948e+04    3.77421e+05    9.48952e+05   -5.81497e+04   -7.30873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09565e+04   -5.86411e+06    1.18099e+06   -4.68312e+06   -4.28043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12504e+02   -2.11023e+02    3.44798e+01    4.91032e-06

           Step           Time
       22370000    44740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17883e+04    5.99399e+04    4.13391e+04    3.71867e+03   -9.46872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81560e+04    3.77513e+05    9.49550e+05   -5.82559e+04   -7.31172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08605e+04   -5.86658e+06    1.18611e+06   -4.68047e+06   -4.28043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13859e+02   -2.11794e+02    3.80999e+00    4.97442e-06

           Step           Time
       22375000    44750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12415e+04    5.98031e+04    4.10901e+04    3.62518e+03   -9.52942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85937e+04    3.77754e+05    9.49446e+05   -5.81589e+04   -7.30773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10514e+04   -5.86281e+06    1.18378e+06   -4.67903e+06   -4.28030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13244e+02   -2.11090e+02    4.20330e+01    4.99607e-06

           Step           Time
       22380000    44760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12765e+04    5.98492e+04    4.16408e+04    3.54873e+03   -9.37769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82529e+04    3.77822e+05    9.52018e+05   -5.81219e+04   -7.31291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13686e+04   -5.86463e+06    1.18205e+06   -4.68258e+06   -4.28021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12784e+02   -2.10822e+02   -3.67640e-01    4.95656e-06

           Step           Time
       22385000    44770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12797e+04    5.96252e+04    4.12979e+04    3.69262e+03   -9.57708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82110e+04    3.78047e+05    9.46633e+05   -5.81188e+04   -7.30315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11256e+04   -5.86094e+06    1.17934e+06   -4.68159e+06   -4.28011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12069e+02   -2.10800e+02   -1.10915e+01    4.92211e-06

           Step           Time
       22390000    44780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13213e+04    5.98937e+04    4.13849e+04    3.69003e+03   -9.50839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84917e+04    3.77531e+05    9.47918e+05   -5.81440e+04   -7.30459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09035e+04   -5.86111e+06    1.18408e+06   -4.67703e+06   -4.28006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.10983e+02    3.51365e+01    5.00576e-06

           Step           Time
       22395000    44790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14389e+04    5.92197e+04    4.08200e+04    3.57805e+03   -9.46145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83608e+04    3.78341e+05    9.53157e+05   -5.81187e+04   -7.31052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09165e+04   -5.86227e+06    1.18099e+06   -4.68127e+06   -4.27995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12506e+02   -2.10799e+02    5.06388e+01    4.89946e-06

           Step           Time
       22400000    44800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17436e+04    6.04050e+04    4.11821e+04    3.67864e+03   -9.40483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84343e+04    3.77331e+05    9.49101e+05   -5.81417e+04   -7.30262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09652e+04   -5.85732e+06    1.18407e+06   -4.67325e+06   -4.27988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13320e+02   -2.10966e+02    3.91052e+01    4.94465e-06

           Step           Time
       22405000    44810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19688e+04    6.01364e+04    4.10511e+04    3.62247e+03   -9.58809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81417e+04    3.77338e+05    9.47667e+05   -5.80962e+04   -7.30510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11775e+04   -5.86168e+06    1.18113e+06   -4.68055e+06   -4.27979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12543e+02   -2.10636e+02   -4.47411e+01    4.92077e-06

           Step           Time
       22410000    44820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16226e+04    5.98351e+04    4.11252e+04    3.62565e+03   -9.60363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80971e+04    3.77552e+05    9.49309e+05   -5.81780e+04   -7.30608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14223e+04   -5.86127e+06    1.17826e+06   -4.68301e+06   -4.27956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11782e+02   -2.11229e+02    8.37615e+00    4.87252e-06

           Step           Time
       22415000    44830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13306e+04    5.95161e+04    4.10461e+04    3.52470e+03   -9.66991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83273e+04    3.78458e+05    9.50184e+05   -5.81899e+04   -7.30992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09161e+04   -5.86448e+06    1.18066e+06   -4.68382e+06   -4.27954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12417e+02   -2.11315e+02    2.36538e+01    4.82297e-06

           Step           Time
       22420000    44840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19087e+04    5.98691e+04    4.13573e+04    3.60625e+03   -9.55818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80541e+04    3.77488e+05    9.47346e+05   -5.81815e+04   -7.30231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07552e+04   -5.85967e+06    1.17937e+06   -4.68030e+06   -4.27950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12075e+02   -2.11254e+02   -3.76420e+01    4.96247e-06

           Step           Time
       22425000    44850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17881e+04    6.00988e+04    4.15305e+04    3.57620e+03   -9.68934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81012e+04    3.77295e+05    9.45514e+05   -5.81629e+04   -7.30291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09248e+04   -5.86193e+06    1.18082e+06   -4.68111e+06   -4.27943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12460e+02   -2.11119e+02   -5.86623e+01    4.85547e-06

           Step           Time
       22430000    44860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19472e+04    6.01510e+04    4.13607e+04    3.82964e+03   -9.55410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82274e+04    3.77407e+05    9.47035e+05   -5.82134e+04   -7.30264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06530e+04   -5.85980e+06    1.18488e+06   -4.67492e+06   -4.27934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13533e+02   -2.11486e+02    2.42251e+01    4.96289e-06

           Step           Time
       22435000    44870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17361e+04    6.01915e+04    4.11788e+04    3.59390e+03   -9.57691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82150e+04    3.76895e+05    9.51547e+05   -5.81092e+04   -7.31028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07502e+04   -5.86386e+06    1.18310e+06   -4.68076e+06   -4.27928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13063e+02   -2.10730e+02    3.09267e+01    4.96430e-06

           Step           Time
       22440000    44880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13998e+04    6.00612e+04    4.08357e+04    3.73468e+03   -9.41255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82191e+04    3.77267e+05    9.45735e+05   -5.81437e+04   -7.30454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08528e+04   -5.86400e+06    1.18037e+06   -4.68363e+06   -4.27915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12340e+02   -2.10980e+02   -3.96967e+01    4.79978e-06

           Step           Time
       22445000    44890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15616e+04    6.01584e+04    4.12388e+04    3.58404e+03   -9.54146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81026e+04    3.77039e+05    9.47530e+05   -5.81398e+04   -7.30598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12649e+04   -5.86318e+06    1.17905e+06   -4.68413e+06   -4.27898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11992e+02   -2.10951e+02   -1.13730e+01    4.88947e-06

           Step           Time
       22450000    44900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11754e+04    6.01781e+04    4.11277e+04    3.76977e+03   -9.52881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81498e+04    3.77975e+05    9.45004e+05   -5.81278e+04   -7.30091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13056e+04   -5.85988e+06    1.18444e+06   -4.67544e+06   -4.27903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.10865e+02   -1.87700e+01    4.88113e-06

           Step           Time
       22455000    44910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17242e+04    5.99129e+04    4.09875e+04    3.79674e+03   -9.57975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83025e+04    3.76949e+05    9.48633e+05   -5.81420e+04   -7.30870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10823e+04   -5.86503e+06    1.18281e+06   -4.68222e+06   -4.27884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.10968e+02   -4.94396e+01    4.91000e-06

Writing checkpoint, step 22456400 at Wed Sep 11 08:20:34 2024


           Step           Time
       22460000    44920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14844e+04    5.98013e+04    4.11466e+04    3.60095e+03   -9.38676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81333e+04    3.77182e+05    9.53432e+05   -5.80986e+04   -7.31215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10788e+04   -5.86378e+06    1.18182e+06   -4.68195e+06   -4.27881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12725e+02   -2.10653e+02    3.38330e+01    4.92503e-06

           Step           Time
       22465000    44930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19452e+04    5.99125e+04    4.13809e+04    3.52541e+03   -9.51531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81761e+04    3.76964e+05    9.47132e+05   -5.81968e+04   -7.30305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11822e+04   -5.86055e+06    1.18230e+06   -4.67825e+06   -4.27873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12851e+02   -2.11365e+02   -1.64714e+01    4.85008e-06

           Step           Time
       22470000    44940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13752e+04    5.99689e+04    4.12366e+04    3.81445e+03   -9.45389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84576e+04    3.78111e+05    9.44090e+05   -5.81812e+04   -7.30052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10493e+04   -5.86005e+06    1.18538e+06   -4.67466e+06   -4.27867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13668e+02   -2.11252e+02   -1.24886e+01    4.89430e-06

           Step           Time
       22475000    44950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14399e+04    5.98794e+04    4.11993e+04    3.65858e+03   -9.38796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81705e+04    3.77336e+05    9.46814e+05   -5.81684e+04   -7.30489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12165e+04   -5.86273e+06    1.17904e+06   -4.68370e+06   -4.27851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11988e+02   -2.11159e+02   -1.68455e+01    4.94936e-06

           Step           Time
       22480000    44960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14685e+04    5.98842e+04    4.12507e+04    3.65820e+03   -9.60557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82060e+04    3.77879e+05    9.42996e+05   -5.81190e+04   -7.29961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10312e+04   -5.86096e+06    1.18427e+06   -4.67669e+06   -4.27846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.10801e+02   -7.59221e+01    5.01319e-06

           Step           Time
       22485000    44970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22252e+04    5.95643e+04    4.13965e+04    3.69503e+03   -9.60098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82203e+04    3.76715e+05    9.48482e+05   -5.82400e+04   -7.30429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12102e+04   -5.86062e+06    1.18217e+06   -4.67845e+06   -4.27842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12818e+02   -2.11679e+02    2.04538e+01    4.84936e-06

           Step           Time
       22490000    44980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21831e+04    6.02686e+04    4.11149e+04    3.67441e+03   -9.43342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83375e+04    3.77201e+05    9.45470e+05   -5.81614e+04   -7.30278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10356e+04   -5.86109e+06    1.17932e+06   -4.68177e+06   -4.27819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12062e+02   -2.11108e+02   -2.06127e+01    4.85540e-06

           Step           Time
       22495000    44990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15302e+04    6.00580e+04    4.16447e+04    3.71166e+03   -9.70997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84573e+04    3.78020e+05    9.43832e+05   -5.80684e+04   -7.29529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14523e+04   -5.85436e+06    1.18446e+06   -4.66990e+06   -4.27814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13423e+02   -2.10435e+02   -4.42833e+01    5.08180e-06

           Step           Time
       22500000    45000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14654e+04    6.00039e+04    4.11629e+04    3.72554e+03   -9.53136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82999e+04    3.77476e+05    9.46265e+05   -5.81962e+04   -7.30130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10160e+04   -5.85961e+06    1.18299e+06   -4.67662e+06   -4.27809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.11360e+02    1.80172e+01    4.85592e-06

           Step           Time
       22505000    45010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13935e+04    6.08546e+04    4.12769e+04    3.57772e+03   -9.40617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81347e+04    3.77337e+05    9.50700e+05   -5.82255e+04   -7.30837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14478e+04   -5.86128e+06    1.18085e+06   -4.68043e+06   -4.27793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12468e+02   -2.11574e+02    7.53038e+01    4.89839e-06

           Step           Time
       22510000    45020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14883e+04    6.00248e+04    4.13058e+04    3.78304e+03   -9.62354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83729e+04    3.77911e+05    9.49508e+05   -5.81521e+04   -7.30210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15041e+04   -5.85598e+06    1.18610e+06   -4.66987e+06   -4.27790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13857e+02   -2.11041e+02    6.76748e+01    4.81973e-06

           Step           Time
       22515000    45030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14698e+04    5.97991e+04    4.12514e+04    3.76630e+03   -9.43955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82486e+04    3.77299e+05    9.49078e+05   -5.81718e+04   -7.30796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05675e+04   -5.86409e+06    1.18254e+06   -4.68155e+06   -4.27780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.11184e+02    2.68990e+00    4.95174e-06

           Step           Time
       22520000    45040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14641e+04    6.03296e+04    4.12239e+04    3.61679e+03   -9.37626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81946e+04    3.77696e+05    9.50328e+05   -5.81517e+04   -7.30729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13101e+04   -5.86065e+06    1.18297e+06   -4.67768e+06   -4.27770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13028e+02   -2.11038e+02    5.81760e+01    4.92707e-06

           Step           Time
       22525000    45050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14420e+04    6.11294e+04    4.12065e+04    3.75459e+03   -9.58329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83571e+04    3.76465e+05    9.48128e+05   -5.81494e+04   -7.30392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10599e+04   -5.86011e+06    1.18258e+06   -4.67752e+06   -4.27754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.11022e+02   -6.16547e+00    4.90341e-06

           Step           Time
       22530000    45060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19114e+04    5.96565e+04    4.15714e+04    3.81228e+03   -9.51101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82554e+04    3.77985e+05    9.43676e+05   -5.81518e+04   -7.29797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14654e+04   -5.85730e+06    1.18357e+06   -4.67373e+06   -4.27746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.11039e+02   -6.73339e+01    4.97625e-06

           Step           Time
       22535000    45070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15682e+04    6.05377e+04    4.10315e+04    3.53579e+03   -9.41045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83399e+04    3.77858e+05    9.45803e+05   -5.81451e+04   -7.30109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10730e+04   -5.85890e+06    1.18186e+06   -4.67704e+06   -4.27736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.10991e+02   -1.50469e+01    4.89869e-06

           Step           Time
       22540000    45080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17396e+04    6.00111e+04    4.13351e+04    3.70428e+03   -9.55846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80324e+04    3.77699e+05    9.42679e+05   -5.80928e+04   -7.29503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11850e+04   -5.85630e+06    1.18314e+06   -4.67316e+06   -4.27732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.10611e+02   -8.09520e+01    4.94526e-06

           Step           Time
       22545000    45090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14514e+04    6.03835e+04    4.12144e+04    3.59969e+03   -9.66792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81085e+04    3.77303e+05    9.49607e+05   -5.81457e+04   -7.30521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10578e+04   -5.86029e+06    1.17834e+06   -4.68196e+06   -4.27713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11803e+02   -2.10995e+02    4.32591e+01    4.92268e-06

           Step           Time
       22550000    45100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13837e+04    6.07614e+04    4.11823e+04    3.67317e+03   -9.66730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81788e+04    3.78611e+05    9.50798e+05   -5.82002e+04   -7.31059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11141e+04   -5.86275e+06    1.18488e+06   -4.67787e+06   -4.27711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13534e+02   -2.11390e+02    5.69184e+01    4.91159e-06

           Step           Time
       22555000    45110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15588e+04    6.08023e+04    4.10370e+04    3.65550e+03   -9.70160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85591e+04    3.77448e+05    9.43815e+05   -5.82256e+04   -7.30317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.04793e+04   -5.86374e+06    1.18497e+06   -4.67877e+06   -4.27704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13558e+02   -2.11574e+02   -3.11002e+01    4.90292e-06

           Step           Time
       22560000    45120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19942e+04    6.04636e+04    4.12327e+04    3.77831e+03   -9.75581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82021e+04    3.76905e+05    9.48227e+05   -5.81556e+04   -7.30457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12241e+04   -5.86045e+06    1.18597e+06   -4.67448e+06   -4.27691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13822e+02   -2.11067e+02   -3.37817e+01    5.02183e-06

           Step           Time
       22565000    45130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15654e+04    6.04589e+04    4.11150e+04    3.69198e+03   -9.59907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81265e+04    3.78424e+05    9.43056e+05   -5.81595e+04   -7.29610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13171e+04   -5.85611e+06    1.18477e+06   -4.67134e+06   -4.27686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13505e+02   -2.11094e+02   -4.88542e+01    5.01335e-06

           Step           Time
       22570000    45140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18918e+04    6.00936e+04    4.10833e+04    3.61341e+03   -9.57847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83552e+04    3.77959e+05    9.48725e+05   -5.80575e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11296e+04   -5.85911e+06    1.18276e+06   -4.67635e+06   -4.27667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12972e+02   -2.10356e+02   -1.40633e+01    4.91711e-06

           Step           Time
       22575000    45150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15291e+04    5.97182e+04    4.09627e+04    3.67097e+03   -9.51396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82761e+04    3.78004e+05    9.50960e+05   -5.81698e+04   -7.31047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10489e+04   -5.86398e+06    1.17768e+06   -4.68630e+06   -4.27657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11629e+02   -2.11170e+02    5.83043e+00    4.81838e-06

           Step           Time
       22580000    45160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16385e+04    6.06048e+04    4.11498e+04    3.68045e+03   -9.61570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82779e+04    3.77118e+05    9.48550e+05   -5.81478e+04   -7.30714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11046e+04   -5.86278e+06    1.18494e+06   -4.67784e+06   -4.27659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13550e+02   -2.11010e+02    2.56893e+01    4.87051e-06

           Step           Time
       22585000    45170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14681e+04    5.96062e+04    4.09534e+04    3.68963e+03   -9.29546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85107e+04    3.78674e+05    9.48913e+05   -5.81739e+04   -7.30947e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07961e+04   -5.86433e+06    1.18545e+06   -4.67888e+06   -4.27643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13685e+02   -2.11199e+02    2.89529e+01    5.00147e-06

           Step           Time
       22590000    45180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19961e+04    5.96181e+04    4.08786e+04    3.64557e+03   -9.63599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82820e+04    3.77645e+05    9.47670e+05   -5.82087e+04   -7.30679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09524e+04   -5.86395e+06    1.18430e+06   -4.67965e+06   -4.27633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13381e+02   -2.11451e+02   -1.28025e+01    4.92811e-06

           Step           Time
       22595000    45190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15863e+04    5.92079e+04    4.12345e+04    3.56760e+03   -9.63032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80163e+04    3.78090e+05    9.49434e+05   -5.81767e+04   -7.31027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10225e+04   -5.86591e+06    1.17978e+06   -4.68614e+06   -4.27621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12184e+02   -2.11220e+02    1.46687e+01    4.95083e-06

           Step           Time
       22600000    45200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15774e+04    5.98154e+04    4.09114e+04    3.77809e+03   -9.42962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84462e+04    3.77402e+05    9.46514e+05   -5.81426e+04   -7.30340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08578e+04   -5.86167e+06    1.18214e+06   -4.67954e+06   -4.27615e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.10972e+02    2.51629e+01    4.97561e-06

           Step           Time
       22605000    45210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17343e+04    6.09028e+04    4.10063e+04    3.80202e+03   -9.64740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80689e+04    3.77640e+05    9.48387e+05   -5.81337e+04   -7.30618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12522e+04   -5.86116e+06    1.18225e+06   -4.67891e+06   -4.27599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12838e+02   -2.10908e+02   -6.42960e+00    4.90645e-06

           Step           Time
       22610000    45220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19062e+04    5.97642e+04    4.10941e+04    3.65391e+03   -9.57199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83255e+04    3.77970e+05    9.47818e+05   -5.81201e+04   -7.30459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11654e+04   -5.86058e+06    1.18359e+06   -4.67700e+06   -4.27598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.10809e+02    2.32635e+01    4.92573e-06

           Step           Time
       22615000    45230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13877e+04    6.04115e+04    4.11516e+04    3.57798e+03   -9.48769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81563e+04    3.77693e+05    9.48754e+05   -5.81431e+04   -7.30502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11720e+04   -5.86035e+06    1.18233e+06   -4.67802e+06   -4.27587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.10976e+02    3.43650e+01    4.95503e-06

           Step           Time
       22620000    45240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22960e+04    5.96721e+04    4.10796e+04    3.77339e+03   -9.39799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.77856e+04    3.77397e+05    9.46668e+05   -5.81497e+04   -7.30442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11314e+04   -5.86217e+06    1.17949e+06   -4.68268e+06   -4.27583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12107e+02   -2.11023e+02   -9.06630e+01    4.90280e-06

           Step           Time
       22625000    45250.00000

Writing checkpoint, step 22625000 at Wed Sep 11 08:35:34 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18665e+04    5.97989e+04    4.08985e+04    3.58838e+03   -9.39935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84255e+04    3.77747e+05    9.49280e+05   -5.80745e+04   -7.30853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10488e+04   -5.86335e+06    1.18350e+06   -4.67985e+06   -4.27578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13169e+02   -2.10479e+02    5.55279e+00    4.95944e-06

           Step           Time
       22630000    45260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18405e+04    6.06119e+04    4.12233e+04    3.61964e+03   -9.50860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82415e+04    3.77481e+05    9.44959e+05   -5.81385e+04   -7.29770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06716e+04   -5.85670e+06    1.18348e+06   -4.67322e+06   -4.27562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.10942e+02   -2.54130e+01    4.90508e-06

           Step           Time
       22635000    45270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16207e+04    5.92546e+04    4.12438e+04    3.77908e+03   -9.44324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83407e+04    3.78733e+05    9.52857e+05   -5.81075e+04   -7.31422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11876e+04   -5.86476e+06    1.18308e+06   -4.68168e+06   -4.27554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.10718e+02    1.83896e+01    4.90107e-06

           Step           Time
       22640000    45280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13006e+04    6.01341e+04    4.10831e+04    3.74914e+03   -9.49945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81152e+04    3.78848e+05    9.47674e+05   -5.81039e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14047e+04   -5.85871e+06    1.18578e+06   -4.67293e+06   -4.27549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13772e+02   -2.10692e+02   -1.57801e+01    4.98173e-06

           Step           Time
       22645000    45290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17909e+04    6.09040e+04    4.11286e+04    3.71772e+03   -9.60414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83640e+04    3.78066e+05    9.44788e+05   -5.81598e+04   -7.30129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09596e+04   -5.85934e+06    1.18385e+06   -4.67549e+06   -4.27536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.11097e+02   -1.26197e+01    4.95891e-06

           Step           Time
       22650000    45300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18573e+04    5.95109e+04    4.12818e+04    3.68977e+03   -9.66799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82470e+04    3.78089e+05    9.46173e+05   -5.82213e+04   -7.30242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10778e+04   -5.86039e+06    1.18135e+06   -4.67904e+06   -4.27528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.11543e+02   -5.32934e-01    4.89345e-06

           Step           Time
       22655000    45310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16451e+04    6.07285e+04    4.11145e+04    3.60136e+03   -9.41922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83963e+04    3.78379e+05    9.46682e+05   -5.81243e+04   -7.30202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08701e+04   -5.85814e+06    1.18480e+06   -4.67334e+06   -4.27524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13514e+02   -2.10840e+02    4.95403e+01    4.91661e-06

           Step           Time
       22660000    45320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16836e+04    5.96148e+04    4.09728e+04    3.78972e+03   -9.78050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84320e+04    3.78367e+05    9.46916e+05   -5.81382e+04   -7.30527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13349e+04   -5.86208e+06    1.18347e+06   -4.67861e+06   -4.27513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13161e+02   -2.10941e+02   -1.76259e+01    4.92776e-06

           Step           Time
       22665000    45330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17401e+04    6.00437e+04    4.12485e+04    3.69007e+03   -9.55243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82370e+04    3.77733e+05    9.50008e+05   -5.82103e+04   -7.31045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09337e+04   -5.86458e+06    1.18384e+06   -4.68074e+06   -4.27505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13259e+02   -2.11463e+02   -2.17676e+00    5.03478e-06

           Step           Time
       22670000    45340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21480e+04    5.98618e+04    4.10066e+04    3.62546e+03   -9.43608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81065e+04    3.77929e+05    9.47282e+05   -5.80780e+04   -7.30336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11655e+04   -5.85974e+06    1.18177e+06   -4.67798e+06   -4.27493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12710e+02   -2.10504e+02   -2.61332e+01    4.86508e-06

           Step           Time
       22675000    45350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14132e+04    6.09058e+04    4.11821e+04    3.66213e+03   -9.30332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84645e+04    3.78128e+05    9.47730e+05   -5.80802e+04   -7.30602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08060e+04   -5.86112e+06    1.18405e+06   -4.67707e+06   -4.27481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13314e+02   -2.10520e+02   -1.59481e+01    4.85463e-06

           Step           Time
       22680000    45360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13261e+04    6.01099e+04    4.09372e+04    3.80041e+03   -9.34412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84033e+04    3.78948e+05    9.49413e+05   -5.81489e+04   -7.30498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11412e+04   -5.85840e+06    1.18406e+06   -4.67434e+06   -4.27473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.11018e+02    4.73435e+01    4.99893e-06

           Step           Time
       22685000    45370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20084e+04    6.01481e+04    4.10441e+04    3.77037e+03   -9.71416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83451e+04    3.77500e+05    9.48771e+05   -5.81230e+04   -7.30628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10732e+04   -5.86145e+06    1.18697e+06   -4.67448e+06   -4.27471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14087e+02   -2.10830e+02    1.07057e+01    5.02692e-06

           Step           Time
       22690000    45380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19206e+04    6.01064e+04    4.07368e+04    3.58568e+03   -9.53585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82711e+04    3.78450e+05    9.44567e+05   -5.81475e+04   -7.30294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12353e+04   -5.86175e+06    1.18107e+06   -4.68068e+06   -4.27452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12526e+02   -2.11008e+02   -5.11302e+01    4.93471e-06

           Step           Time
       22695000    45390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19982e+04    5.92716e+04    4.13642e+04    3.63460e+03   -9.63947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82002e+04    3.77930e+05    9.46218e+05   -5.81122e+04   -7.30502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07541e+04   -5.86340e+06    1.18104e+06   -4.68236e+06   -4.27448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12517e+02   -2.10752e+02   -6.68642e+01    4.98256e-06

           Step           Time
       22700000    45400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20869e+04    5.99867e+04    4.09303e+04    3.57746e+03   -9.51712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82567e+04    3.77433e+05    9.48656e+05   -5.81977e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11781e+04   -5.85902e+06    1.18227e+06   -4.67675e+06   -4.27437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12844e+02   -2.11372e+02    1.97386e+01    4.96013e-06

           Step           Time
       22705000    45410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13819e+04    6.03158e+04    4.11677e+04    3.76072e+03   -9.64778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82232e+04    3.78636e+05    9.50890e+05   -5.81102e+04   -7.31075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10192e+04   -5.86311e+06    1.18240e+06   -4.68071e+06   -4.27428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.10738e+02    6.46882e+00    5.01048e-06

           Step           Time
       22710000    45420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17364e+04    6.03201e+04    4.09709e+04    3.72166e+03   -9.60544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82725e+04    3.78082e+05    9.51185e+05   -5.81362e+04   -7.30837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11408e+04   -5.86068e+06    1.18232e+06   -4.67836e+06   -4.27417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12857e+02   -2.10926e+02    3.59902e+01    5.01370e-06

           Step           Time
       22715000    45430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18023e+04    6.03544e+04    4.09313e+04    3.65619e+03   -9.42304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81270e+04    3.77307e+05    9.47091e+05   -5.81368e+04   -7.30620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10461e+04   -5.86345e+06    1.18118e+06   -4.68226e+06   -4.27416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12556e+02   -2.10930e+02   -2.26526e+01    4.99057e-06

           Step           Time
       22720000    45440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19247e+04    6.09348e+04    4.11460e+04    3.55937e+03   -9.70739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81757e+04    3.77721e+05    9.47878e+05   -5.81254e+04   -7.30242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08900e+04   -5.85802e+06    1.18669e+06   -4.67133e+06   -4.27401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14013e+02   -2.10847e+02    3.32334e+01    4.96449e-06

           Step           Time
       22725000    45450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17267e+04    6.02014e+04    4.09533e+04    3.69848e+03   -9.52521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84698e+04    3.79005e+05    9.43134e+05   -5.81633e+04   -7.29776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09267e+04   -5.85733e+06    1.18676e+06   -4.67057e+06   -4.27403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14033e+02   -2.11122e+02    1.27455e+00    5.06912e-06

           Step           Time
       22730000    45460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14152e+04    6.07375e+04    4.11159e+04    3.49622e+03   -9.54093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83103e+04    3.77168e+05    9.47140e+05   -5.81138e+04   -7.30419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12454e+04   -5.86122e+06    1.18266e+06   -4.67856e+06   -4.27382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.10764e+02   -4.45473e+01    5.07944e-06

           Step           Time
       22735000    45470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17569e+04    6.02403e+04    4.11251e+04    3.58126e+03   -9.44861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81767e+04    3.77969e+05    9.44759e+05   -5.81399e+04   -7.30082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14154e+04   -5.85939e+06    1.18199e+06   -4.67740e+06   -4.27376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12770e+02   -2.10953e+02   -3.66091e+01    4.93895e-06

           Step           Time
       22740000    45480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21609e+04    6.04275e+04    4.08668e+04    3.61834e+03   -9.57530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81000e+04    3.78407e+05    9.47550e+05   -5.81487e+04   -7.30249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10967e+04   -5.85799e+06    1.18189e+06   -4.67610e+06   -4.27368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12744e+02   -2.11016e+02   -1.15800e+01    4.93456e-06

           Step           Time
       22745000    45490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15143e+04    5.96960e+04    4.14645e+04    3.67823e+03   -9.75709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81803e+04    3.78296e+05    9.45988e+05   -5.80699e+04   -7.30281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12874e+04   -5.86053e+06    1.18209e+06   -4.67844e+06   -4.27367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.10445e+02   -3.16479e+01    5.02159e-06

           Step           Time
       22750000    45500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20684e+04    6.01810e+04    4.11233e+04    3.84268e+03   -9.61968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82682e+04    3.77708e+05    9.44532e+05   -5.81545e+04   -7.29962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08525e+04   -5.85882e+06    1.18497e+06   -4.67384e+06   -4.27353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13559e+02   -2.11059e+02   -2.73213e+01    5.02632e-06

           Step           Time
       22755000    45510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17540e+04    6.04009e+04    4.11778e+04    3.63952e+03   -9.62593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83239e+04    3.77849e+05    9.48462e+05   -5.81386e+04   -7.30284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10780e+04   -5.85792e+06    1.18590e+06   -4.67201e+06   -4.27343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13805e+02   -2.10943e+02    9.53745e+00    5.04035e-06

           Step           Time
       22760000    45520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16114e+04    5.98781e+04    4.09996e+04    3.82318e+03   -9.65562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83721e+04    3.77645e+05    9.48530e+05   -5.81172e+04   -7.30698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13471e+04   -5.86255e+06    1.18187e+06   -4.68068e+06   -4.27327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12738e+02   -2.10788e+02    2.34830e+01    4.97745e-06

           Step           Time
       22765000    45530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14673e+04    5.98128e+04    4.11200e+04    3.64716e+03   -9.55274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84526e+04    3.77375e+05    9.44315e+05   -5.81134e+04   -7.29916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10919e+04   -5.85955e+06    1.17818e+06   -4.68136e+06   -4.27320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11762e+02   -2.10761e+02   -2.91729e+01    4.87445e-06

           Step           Time
       22770000    45540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16075e+04    6.07940e+04    4.12574e+04    3.77839e+03   -9.73832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80885e+04    3.76902e+05    9.46262e+05   -5.81720e+04   -7.30322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13329e+04   -5.86110e+06    1.18446e+06   -4.67665e+06   -4.27312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13422e+02   -2.11185e+02   -2.48584e+01    5.13288e-06

           Step           Time
       22775000    45550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16215e+04    6.07716e+04    4.10264e+04    3.77968e+03   -9.75925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80934e+04    3.77203e+05    9.46239e+05   -5.81327e+04   -7.30019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10256e+04   -5.85832e+06    1.18058e+06   -4.67774e+06   -4.27303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12396e+02   -2.10900e+02   -1.57470e+01    5.01689e-06

           Step           Time
       22780000    45560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19281e+04    6.00333e+04    4.10666e+04    3.62703e+03   -9.71411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83276e+04    3.77692e+05    9.46519e+05   -5.81608e+04   -7.30390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08883e+04   -5.86169e+06    1.18103e+06   -4.68066e+06   -4.27296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12516e+02   -2.11104e+02   -5.09013e+00    4.94924e-06

           Step           Time
       22785000    45570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12058e+04    6.02938e+04    4.13102e+04    3.73462e+03   -9.45728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83545e+04    3.77612e+05    9.46294e+05   -5.81512e+04   -7.30485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08667e+04   -5.86279e+06    1.18264e+06   -4.68015e+06   -4.27295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.11035e+02   -1.74535e+01    5.02590e-06

           Step           Time
       22790000    45580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20314e+04    5.91365e+04    4.13537e+04    3.64554e+03   -9.80200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84714e+04    3.79025e+05    9.44673e+05   -5.81148e+04   -7.30421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07818e+04   -5.86301e+06    1.18071e+06   -4.68230e+06   -4.27277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12430e+02   -2.10771e+02   -3.24292e+01    4.98018e-06

Writing checkpoint, step 22793700 at Wed Sep 11 08:50:34 2024


           Step           Time
       22795000    45590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18380e+04    6.03784e+04    4.11650e+04    3.68071e+03   -9.66246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83516e+04    3.76869e+05    9.48059e+05   -5.81156e+04   -7.30041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09304e+04   -5.85692e+06    1.18234e+06   -4.67458e+06   -4.27270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12861e+02   -2.10776e+02    1.55658e+00    5.08484e-06

           Step           Time
       22800000    45600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15017e+04    6.02150e+04    4.11026e+04    3.58842e+03   -9.60625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82388e+04    3.77736e+05    9.44683e+05   -5.81039e+04   -7.30209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10755e+04   -5.86166e+06    1.18029e+06   -4.68137e+06   -4.27256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12318e+02   -2.10692e+02   -2.80378e+01    4.95470e-06

           Step           Time
       22805000    45610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16329e+04    6.07512e+04    4.12703e+04    3.79566e+03   -9.57986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83856e+04    3.77168e+05    9.47011e+05   -5.82344e+04   -7.30482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10725e+04   -5.86155e+06    1.18084e+06   -4.68071e+06   -4.27247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12466e+02   -2.11638e+02    3.15376e+01    4.97827e-06

           Step           Time
       22810000    45620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15595e+04    5.98725e+04    4.12357e+04    3.50843e+03   -9.72316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82647e+04    3.78110e+05    9.46343e+05   -5.81664e+04   -7.30377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11305e+04   -5.86163e+06    1.18047e+06   -4.68116e+06   -4.27243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12366e+02   -2.11145e+02   -4.48130e+01    4.95628e-06

           Step           Time
       22815000    45630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15383e+04    5.93518e+04    4.12754e+04    3.63794e+03   -9.67235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85147e+04    3.77612e+05    9.46269e+05   -5.81894e+04   -7.30252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10126e+04   -5.86117e+06    1.18222e+06   -4.67894e+06   -4.27237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12831e+02   -2.11311e+02    2.03708e+01    4.96244e-06

           Step           Time
       22820000    45640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17026e+04    5.96153e+04    4.14010e+04    3.65354e+03   -9.78733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83796e+04    3.78203e+05    9.51089e+05   -5.80761e+04   -7.30898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09324e+04   -5.86187e+06    1.18387e+06   -4.67800e+06   -4.27225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13267e+02   -2.10490e+02    3.14285e+01    4.97867e-06

           Step           Time
       22825000    45650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12209e+04    6.03398e+04    4.12872e+04    3.70041e+03   -9.62764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86150e+04    3.78467e+05    9.44554e+05   -5.81461e+04   -7.30113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11248e+04   -5.85960e+06    1.18078e+06   -4.67882e+06   -4.27216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12449e+02   -2.10998e+02    6.11642e+00    5.01686e-06

           Step           Time
       22830000    45660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13482e+04    5.95437e+04    4.10172e+04    3.80880e+03   -9.47805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81589e+04    3.78575e+05    9.49440e+05   -5.81719e+04   -7.31049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09439e+04   -5.86530e+06    1.18300e+06   -4.68230e+06   -4.27208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.11184e+02    1.21775e+01    4.95000e-06

           Step           Time
       22835000    45670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19039e+04    5.96107e+04    4.13592e+04    3.86700e+03   -9.60758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82391e+04    3.79136e+05    9.45754e+05   -5.82135e+04   -7.30566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14439e+04   -5.86217e+06    1.18294e+06   -4.67923e+06   -4.27200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.11486e+02   -1.77625e+01    5.01138e-06

           Step           Time
       22840000    45680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17901e+04    5.99373e+04    4.11769e+04    3.75965e+03   -9.48280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82177e+04    3.79316e+05    9.45568e+05   -5.81753e+04   -7.30285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09867e+04   -5.85975e+06    1.18359e+06   -4.67616e+06   -4.27187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.11209e+02   -2.25908e+01    5.06828e-06

           Step           Time
       22845000    45690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18771e+04    6.01335e+04    4.09727e+04    3.72114e+03   -9.52563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84601e+04    3.77867e+05    9.45114e+05   -5.81149e+04   -7.30103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08637e+04   -5.85966e+06    1.18149e+06   -4.67816e+06   -4.27176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.10771e+02   -4.07181e+01    5.00357e-06

           Step           Time
       22850000    45700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15416e+04    5.93809e+04    4.10536e+04    3.65152e+03   -9.55892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85340e+04    3.78074e+05    9.42492e+05   -5.81600e+04   -7.29599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11586e+04   -5.85782e+06    1.18132e+06   -4.67651e+06   -4.27178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12591e+02   -2.11098e+02   -4.25594e+01    4.94595e-06

           Step           Time
       22855000    45710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17488e+04    6.03878e+04    4.09753e+04    3.68244e+03   -9.36369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86460e+04    3.77934e+05    9.45283e+05   -5.81221e+04   -7.30184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09839e+04   -5.85968e+06    1.18313e+06   -4.67656e+06   -4.27154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.10823e+02   -4.50883e+01    4.87162e-06

           Step           Time
       22860000    45720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14983e+04    6.00689e+04    4.11106e+04    3.60766e+03   -9.40747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84134e+04    3.77759e+05    9.42937e+05   -5.80980e+04   -7.29984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14115e+04   -5.86054e+06    1.18240e+06   -4.67814e+06   -4.27158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.10649e+02   -3.04971e+01    5.07189e-06

           Step           Time
       22865000    45730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18107e+04    6.03634e+04    4.08803e+04    3.58553e+03   -9.57202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83853e+04    3.77908e+05    9.47415e+05   -5.80406e+04   -7.30402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11650e+04   -5.86012e+06    1.18654e+06   -4.67358e+06   -4.27145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13974e+02   -2.10233e+02   -2.85541e+01    4.97339e-06

           Step           Time
       22870000    45740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15697e+04    5.99837e+04    4.10925e+04    3.46498e+03   -9.58156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83769e+04    3.78961e+05    9.51674e+05   -5.82193e+04   -7.30981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09105e+04   -5.86157e+06    1.18256e+06   -4.67901e+06   -4.27137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.11529e+02    5.67637e+01    5.02433e-06

           Step           Time
       22875000    45750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18117e+04    6.01144e+04    4.06657e+04    3.70822e+03   -9.48584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84095e+04    3.77672e+05    9.49333e+05   -5.81324e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10629e+04   -5.86063e+06    1.18386e+06   -4.67677e+06   -4.27125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13264e+02   -2.10898e+02    5.14591e+01    5.05377e-06

           Step           Time
       22880000    45760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11465e+04    5.99866e+04    4.12738e+04    3.54574e+03   -9.41824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82453e+04    3.77544e+05    9.48891e+05   -5.81955e+04   -7.31085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09548e+04   -5.86688e+06    1.18226e+06   -4.68461e+06   -4.27131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12841e+02   -2.11356e+02    1.95390e+01    4.99324e-06

           Step           Time
       22885000    45770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15920e+04    5.98706e+04    4.07844e+04    3.67030e+03   -9.38944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82118e+04    3.77350e+05    9.50676e+05   -5.81393e+04   -7.31146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13919e+04   -5.86544e+06    1.18143e+06   -4.68400e+06   -4.27112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12622e+02   -2.10948e+02    1.75481e+01    4.91443e-06

           Step           Time
       22890000    45780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18425e+04    6.00743e+04    4.12298e+04    3.67289e+03   -9.47571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83953e+04    3.77144e+05    9.48691e+05   -5.82061e+04   -7.30679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10404e+04   -5.86238e+06    1.18531e+06   -4.67707e+06   -4.27100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13649e+02   -2.11432e+02    2.33423e+01    4.93490e-06

           Step           Time
       22895000    45790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17146e+04    6.01222e+04    4.10410e+04    3.73999e+03   -9.47006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81949e+04    3.76687e+05    9.45803e+05   -5.81283e+04   -7.29999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09818e+04   -5.85930e+06    1.18183e+06   -4.67747e+06   -4.27098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12727e+02   -2.10868e+02   -3.34104e+01    4.96034e-06

           Step           Time
       22900000    45800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16875e+04    6.01744e+04    4.12512e+04    3.84509e+03   -9.55247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83431e+04    3.77235e+05    9.50551e+05   -5.80878e+04   -7.30811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09467e+04   -5.86172e+06    1.18298e+06   -4.67873e+06   -4.27083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.10575e+02    3.57852e+01    4.95222e-06

           Step           Time
       22905000    45810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11638e+04    6.01122e+04    4.08323e+04    3.63605e+03   -9.69689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85805e+04    3.78320e+05    9.46412e+05   -5.81998e+04   -7.30178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06491e+04   -5.85997e+06    1.18291e+06   -4.67706e+06   -4.27070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13014e+02   -2.11387e+02    2.87174e+01    4.98420e-06

           Step           Time
       22910000    45820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18312e+04    6.02950e+04    4.09247e+04    3.73002e+03   -9.45697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81511e+04    3.77542e+05    9.47660e+05   -5.81448e+04   -7.30387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11597e+04   -5.86018e+06    1.18266e+06   -4.67752e+06   -4.27063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12948e+02   -2.10988e+02   -2.03758e+01    5.04877e-06

           Step           Time
       22915000    45830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15788e+04    6.04391e+04    4.09102e+04    3.67843e+03   -9.39221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81657e+04    3.78022e+05    9.42534e+05   -5.80504e+04   -7.29702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12388e+04   -5.85789e+06    1.18362e+06   -4.67428e+06   -4.27058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.10304e+02   -7.10585e+01    5.02397e-06

           Step           Time
       22920000    45840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11181e+04    5.94581e+04    4.09756e+04    3.62139e+03   -9.49644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85579e+04    3.77324e+05    9.50988e+05   -5.81853e+04   -7.31465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09244e+04   -5.86936e+06    1.18412e+06   -4.68524e+06   -4.27052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13334e+02   -2.11282e+02    2.61052e+01    4.98833e-06

           Step           Time
       22925000    45850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20237e+04    5.99243e+04    4.11234e+04    3.59930e+03   -9.30627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81943e+04    3.77580e+05    9.42401e+05   -5.81115e+04   -7.29800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13059e+04   -5.85927e+06    1.18357e+06   -4.67570e+06   -4.27039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.10747e+02   -5.89934e+01    4.93756e-06

           Step           Time
       22930000    45860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14063e+04    5.99080e+04    4.08059e+04    3.72385e+03   -9.47870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83953e+04    3.77305e+05    9.44719e+05   -5.80819e+04   -7.29598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13499e+04   -5.85592e+06    1.17891e+06   -4.67701e+06   -4.27027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11955e+02   -2.10532e+02   -2.52737e+01    4.95378e-06

           Step           Time
       22935000    45870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12742e+04    6.00562e+04    4.08144e+04    3.49680e+03   -9.58799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82951e+04    3.78803e+05    9.45655e+05   -5.81531e+04   -7.30187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11900e+04   -5.86002e+06    1.17844e+06   -4.68158e+06   -4.27022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11831e+02   -2.11048e+02   -2.20450e+01    5.01483e-06

           Step           Time
       22940000    45880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15480e+04    6.09829e+04    4.11132e+04    3.57680e+03   -9.63566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83216e+04    3.78942e+05    9.44403e+05   -5.81370e+04   -7.29946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10852e+04   -5.85725e+06    1.18667e+06   -4.67059e+06   -4.27015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14007e+02   -2.10931e+02    1.27989e+01    4.98458e-06

           Step           Time
       22945000    45890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19416e+04    6.08759e+04    4.08307e+04    3.58113e+03   -9.70966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82090e+04    3.77351e+05    9.49440e+05   -5.81813e+04   -7.30841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12444e+04   -5.86283e+06    1.18430e+06   -4.67852e+06   -4.27000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13382e+02   -2.11253e+02    1.73645e+01    5.04982e-06

           Step           Time
       22950000    45900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.07850e+04    6.04114e+04    4.10068e+04    3.49357e+03   -9.58147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84607e+04    3.77965e+05    9.43931e+05   -5.81268e+04   -7.30040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13034e+04   -5.86075e+06    1.18325e+06   -4.67750e+06   -4.27000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13102e+02   -2.10858e+02    8.74258e+00    5.07394e-06

           Step           Time
       22955000    45910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15427e+04    6.01074e+04    4.11349e+04    3.70621e+03   -9.67992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81402e+04    3.78383e+05    9.49592e+05   -5.82341e+04   -7.31131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11946e+04   -5.86543e+06    1.18104e+06   -4.68439e+06   -4.26986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12518e+02   -2.11636e+02    1.72511e+01    5.00467e-06

           Step           Time
       22960000    45920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18613e+04    6.01633e+04    4.11250e+04    3.59206e+03   -9.60929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79553e+04    3.78325e+05    9.46478e+05   -5.82257e+04   -7.30602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10657e+04   -5.86329e+06    1.18514e+06   -4.67815e+06   -4.26971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13603e+02   -2.11575e+02   -2.19021e+01    4.97135e-06

Writing checkpoint, step 22962500 at Wed Sep 11 09:05:34 2024


           Step           Time
       22965000    45930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16348e+04    6.02574e+04    4.13030e+04    3.54228e+03   -9.67209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82597e+04    3.78186e+05    9.46033e+05   -5.81007e+04   -7.30157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07720e+04   -5.85936e+06    1.18197e+06   -4.67739e+06   -4.26966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12764e+02   -2.10668e+02   -3.41247e+01    4.95936e-06

           Step           Time
       22970000    45940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17678e+04    6.02340e+04    4.10925e+04    3.56349e+03   -9.56616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85306e+04    3.78186e+05    9.44597e+05   -5.81330e+04   -7.29825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12621e+04   -5.85672e+06    1.18334e+06   -4.67338e+06   -4.26957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.10903e+02   -4.81805e+00    4.88128e-06

           Step           Time
       22975000    45950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19009e+04    6.01906e+04    4.10507e+04    3.71345e+03   -9.38973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82437e+04    3.78499e+05    9.47232e+05   -5.80611e+04   -7.30336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14526e+04   -5.85853e+06    1.18335e+06   -4.67517e+06   -4.26951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.10382e+02   -1.11129e+01    4.94748e-06

           Step           Time
       22980000    45960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19328e+04    5.97984e+04    4.09991e+04    3.68850e+03   -9.64446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78153e+04    3.78970e+05    9.49678e+05   -5.81236e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14626e+04   -5.85846e+06    1.18295e+06   -4.67550e+06   -4.26944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13024e+02   -2.10834e+02   -1.07747e+01    4.92285e-06

           Step           Time
       22985000    45970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20421e+04    6.05327e+04    4.13341e+04    3.67824e+03   -9.69127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83469e+04    3.78476e+05    9.48954e+05   -5.81338e+04   -7.30221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12239e+04   -5.85544e+06    1.18368e+06   -4.67177e+06   -4.26937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.10909e+02    1.25687e+01    5.00416e-06

           Step           Time
       22990000    45980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15906e+04    5.95487e+04    4.11278e+04    3.50382e+03   -9.45484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83956e+04    3.78065e+05    9.46265e+05   -5.81421e+04   -7.30785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11546e+04   -5.86579e+06    1.18512e+06   -4.68068e+06   -4.26938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13596e+02   -2.10969e+02   -3.80508e+01    4.97939e-06

           Step           Time
       22995000    45990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18266e+04    5.99296e+04    4.11117e+04    3.58460e+03   -9.60809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80923e+04    3.78380e+05    9.43052e+05   -5.81018e+04   -7.29918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11391e+04   -5.85977e+06    1.18311e+06   -4.67666e+06   -4.26932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13067e+02   -2.10676e+02   -8.86762e+01    4.96799e-06

           Step           Time
       23000000    46000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14498e+04    5.99953e+04    4.11420e+04    3.55589e+03   -9.43333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83780e+04    3.77852e+05    9.44902e+05   -5.80918e+04   -7.30283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10569e+04   -5.86203e+06    1.18234e+06   -4.67968e+06   -4.26916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.10604e+02   -3.64555e+01    5.01333e-06

           Step           Time
       23005000    46010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16975e+04    6.04232e+04    4.13087e+04    3.69749e+03   -9.50033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82845e+04    3.78984e+05    9.48409e+05   -5.81605e+04   -7.30428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13144e+04   -5.85782e+06    1.18423e+06   -4.67359e+06   -4.26907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13361e+02   -2.11102e+02    3.81217e+01    4.93506e-06

           Step           Time
       23010000    46020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16886e+04    6.02113e+04    4.12877e+04    3.65083e+03   -9.61447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83925e+04    3.79009e+05    9.46742e+05   -5.81063e+04   -7.30490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08785e+04   -5.86076e+06    1.17927e+06   -4.68149e+06   -4.26885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12049e+02   -2.10709e+02   -1.26382e+01    4.92655e-06

           Step           Time
       23015000    46030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18917e+04    6.03788e+04    4.12317e+04    3.70724e+03   -9.67957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82641e+04    3.78331e+05    9.45807e+05   -5.81465e+04   -7.30183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11826e+04   -5.85886e+06    1.18422e+06   -4.67464e+06   -4.26883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13361e+02   -2.11000e+02   -1.55477e+01    4.93881e-06

           Step           Time
       23020000    46040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14375e+04    6.06237e+04    4.11655e+04    3.69181e+03   -9.35895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84217e+04    3.77342e+05    9.44735e+05   -5.81415e+04   -7.30047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10878e+04   -5.85946e+06    1.18328e+06   -4.67618e+06   -4.26869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13112e+02   -2.10964e+02    6.02895e+00    4.94699e-06

           Step           Time
       23025000    46050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14343e+04    6.06997e+04    4.11076e+04    3.65044e+03   -9.68422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82132e+04    3.79518e+05    9.50560e+05   -5.82063e+04   -7.30792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07141e+04   -5.85991e+06    1.18145e+06   -4.67846e+06   -4.26866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12626e+02   -2.11434e+02    4.22187e+01    4.96221e-06

           Step           Time
       23030000    46060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16025e+04    6.01585e+04    4.11104e+04    3.57945e+03   -9.54113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82678e+04    3.78236e+05    9.46771e+05   -5.80670e+04   -7.30608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09161e+04   -5.86304e+06    1.18069e+06   -4.68235e+06   -4.26855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12426e+02   -2.10424e+02   -3.76389e+01    4.97347e-06

           Step           Time
       23035000    46070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11951e+04    6.02271e+04    4.07945e+04    3.59274e+03   -9.57970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81632e+04    3.79110e+05    9.48138e+05   -5.81860e+04   -7.30884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13602e+04   -5.86402e+06    1.18415e+06   -4.67988e+06   -4.26847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13340e+02   -2.11287e+02    2.86644e+01    4.97975e-06

           Step           Time
       23040000    46080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17457e+04    6.01748e+04    4.13931e+04    3.67505e+03   -9.62229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81899e+04    3.78654e+05    9.41407e+05   -5.81234e+04   -7.29565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10950e+04   -5.85706e+06    1.18200e+06   -4.67506e+06   -4.26842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12772e+02   -2.10833e+02   -9.78326e+01    4.93021e-06

           Step           Time
       23045000    46090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16475e+04    6.04539e+04    4.11404e+04    3.69447e+03   -9.66721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82722e+04    3.78584e+05    9.50001e+05   -5.81791e+04   -7.31023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10761e+04   -5.86320e+06    1.18605e+06   -4.67715e+06   -4.26834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13845e+02   -2.11236e+02    5.15735e+01    4.91042e-06

           Step           Time
       23050000    46100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19278e+04    6.02395e+04    4.07997e+04    3.64995e+03   -9.73684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81210e+04    3.78921e+05    9.43074e+05   -5.81628e+04   -7.30156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08008e+04   -5.86193e+06    1.18207e+06   -4.67986e+06   -4.26821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12791e+02   -2.11118e+02   -5.40667e+01    4.87994e-06

           Step           Time
       23055000    46110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16302e+04    5.97600e+04    4.10056e+04    3.67668e+03   -9.72741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81506e+04    3.79293e+05    9.49614e+05   -5.82106e+04   -7.30740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08557e+04   -5.86135e+06    1.18168e+06   -4.67966e+06   -4.26808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12688e+02   -2.11465e+02    2.70265e+00    4.89499e-06

           Step           Time
       23060000    46120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.07761e+04    6.04593e+04    4.10748e+04    3.66434e+03   -9.62992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83861e+04    3.79191e+05    9.46928e+05   -5.81658e+04   -7.30632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10105e+04   -5.86263e+06    1.18393e+06   -4.67870e+06   -4.26804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13282e+02   -2.11140e+02    3.66497e+01    4.90207e-06

           Step           Time
       23065000    46130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12628e+04    6.02671e+04    4.14078e+04    3.64350e+03   -9.65642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84319e+04    3.78381e+05    9.50480e+05   -5.81669e+04   -7.30987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13084e+04   -5.86251e+06    1.18560e+06   -4.67691e+06   -4.26792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13723e+02   -2.11148e+02    5.13179e+01    4.95394e-06

           Step           Time
       23070000    46140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16446e+04    6.01847e+04    4.13379e+04    3.72081e+03   -9.41928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84113e+04    3.79006e+05    9.51561e+05   -5.81977e+04   -7.30964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09354e+04   -5.86046e+06    1.18394e+06   -4.67652e+06   -4.26779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13286e+02   -2.11371e+02    6.27347e+01    4.97355e-06

           Step           Time
       23075000    46150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12244e+04    6.03604e+04    4.13356e+04    3.65455e+03   -9.49872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83691e+04    3.78366e+05    9.49085e+05   -5.82255e+04   -7.30879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09909e+04   -5.86313e+06    1.18431e+06   -4.67882e+06   -4.26772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13383e+02   -2.11574e+02    5.67573e+01    4.87187e-06

           Step           Time
       23080000    46160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15190e+04    5.99918e+04    4.12095e+04    3.68457e+03   -9.62971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85396e+04    3.78974e+05    9.43870e+05   -5.81430e+04   -7.29838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09515e+04   -5.85741e+06    1.18052e+06   -4.67689e+06   -4.26760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12380e+02   -2.10975e+02   -2.72661e+01    4.96756e-06

           Step           Time
       23085000    46170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13431e+04    6.08156e+04    4.08966e+04    3.54189e+03   -9.60297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82817e+04    3.78108e+05    9.51052e+05   -5.81540e+04   -7.30911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13080e+04   -5.86152e+06    1.18449e+06   -4.67703e+06   -4.26752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.11055e+02    3.68271e+01    5.05278e-06

           Step           Time
       23090000    46180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16431e+04    6.05067e+04    4.12121e+04    3.87309e+03   -9.58375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83735e+04    3.78254e+05    9.46231e+05   -5.80946e+04   -7.30376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12255e+04   -5.86012e+06    1.18428e+06   -4.67584e+06   -4.26747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13376e+02   -2.10625e+02   -2.34729e+01    4.99037e-06

           Step           Time
       23095000    46190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15599e+04    5.99373e+04    4.11634e+04    3.68711e+03   -9.46616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81677e+04    3.78460e+05    9.47040e+05   -5.81122e+04   -7.30848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10953e+04   -5.86495e+06    1.18436e+06   -4.68060e+06   -4.26740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13395e+02   -2.10752e+02   -3.79130e+01    4.90530e-06

           Step           Time
       23100000    46200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18791e+04    6.00791e+04    4.12311e+04    3.62571e+03   -9.60201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82339e+04    3.78487e+05    9.48015e+05   -5.81748e+04   -7.30824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11572e+04   -5.86331e+06    1.18453e+06   -4.67879e+06   -4.26726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13440e+02   -2.11206e+02    1.19259e+01    4.89913e-06

           Step           Time
       23105000    46210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15783e+04    5.96353e+04    4.11968e+04    3.76444e+03   -9.69628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81436e+04    3.78630e+05    9.49916e+05   -5.82290e+04   -7.31093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07958e+04   -5.86520e+06    1.18307e+06   -4.68213e+06   -4.26722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.11599e+02    1.34762e+01    4.93227e-06

           Step           Time
       23110000    46220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16374e+04    5.97792e+04    4.10181e+04    3.52821e+03   -9.59807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84606e+04    3.78502e+05    9.50059e+05   -5.81563e+04   -7.30632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11121e+04   -5.85998e+06    1.18268e+06   -4.67730e+06   -4.26709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12951e+02   -2.11072e+02    8.06101e+01    4.99637e-06

           Step           Time
       23115000    46230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15888e+04    5.97139e+04    4.13247e+04    3.87854e+03   -9.73081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83846e+04    3.78642e+05    9.45352e+05   -5.81547e+04   -7.30160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10076e+04   -5.85959e+06    1.18350e+06   -4.67609e+06   -4.26704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13168e+02   -2.11060e+02    1.46010e+01    4.86758e-06

           Step           Time
       23120000    46240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16249e+04    6.02130e+04    4.08303e+04    3.71761e+03   -9.53309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85973e+04    3.78898e+05    9.49833e+05   -5.80507e+04   -7.30741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12018e+04   -5.86008e+06    1.18588e+06   -4.67420e+06   -4.26694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13799e+02   -2.10306e+02    5.22867e+01    4.97247e-06

           Step           Time
       23125000    46250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21124e+04    6.00455e+04    4.12117e+04    3.53973e+03   -9.55769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82959e+04    3.78560e+05    9.47733e+05   -5.81436e+04   -7.30608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10263e+04   -5.86125e+06    1.18340e+06   -4.67786e+06   -4.26681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13141e+02   -2.10979e+02   -1.54918e+01    4.94014e-06

           Step           Time
       23130000    46260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17293e+04    6.02267e+04    4.13120e+04    3.73990e+03   -9.73875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82358e+04    3.79070e+05    9.43493e+05   -5.81779e+04   -7.30096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09717e+04   -5.86009e+06    1.18478e+06   -4.67532e+06   -4.26674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13506e+02   -2.11228e+02   -4.44720e+01    4.96124e-06

Writing checkpoint, step 23131400 at Wed Sep 11 09:20:33 2024


           Step           Time
       23135000    46270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15643e+04    6.00701e+04    4.12253e+04    3.70937e+03   -9.69802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82605e+04    3.78654e+05    9.48029e+05   -5.81200e+04   -7.30550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09089e+04   -5.86090e+06    1.18553e+06   -4.67537e+06   -4.26669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13705e+02   -2.10808e+02    2.42298e+01    4.90995e-06

           Step           Time
       23140000    46280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15069e+04    6.03574e+04    4.12420e+04    3.72281e+03   -9.54489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82525e+04    3.78336e+05    9.49771e+05   -5.81318e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11724e+04   -5.86105e+06    1.18078e+06   -4.68027e+06   -4.26650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12450e+02   -2.10893e+02    3.08781e+01    5.00205e-06

           Step           Time
       23145000    46290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15215e+04    5.99369e+04    4.09624e+04    3.70461e+03   -9.69953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85477e+04    3.77990e+05    9.46448e+05   -5.81395e+04   -7.30724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09216e+04   -5.86504e+06    1.18552e+06   -4.67952e+06   -4.26650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13704e+02   -2.10950e+02   -3.94592e+01    5.02800e-06

           Step           Time
       23150000    46300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22475e+04    6.02109e+04    4.09240e+04    3.55920e+03   -9.65241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81111e+04    3.77671e+05    9.51986e+05   -5.81247e+04   -7.31229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11749e+04   -5.86419e+06    1.18050e+06   -4.68369e+06   -4.26633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12374e+02   -2.10842e+02   -1.54513e+01    4.98760e-06

           Step           Time
       23155000    46310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19842e+04    6.06186e+04    4.11812e+04    3.59851e+03   -9.56313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81756e+04    3.78256e+05    9.47839e+05   -5.81629e+04   -7.30634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09822e+04   -5.86143e+06    1.18804e+06   -4.67339e+06   -4.26626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14370e+02   -2.11119e+02    7.62745e+00    4.94583e-06

           Step           Time
       23160000    46320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17259e+04    6.01622e+04    4.11789e+04    3.68727e+03   -9.54179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81852e+04    3.78068e+05    9.41687e+05   -5.81344e+04   -7.29794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11773e+04   -5.85975e+06    1.18145e+06   -4.67830e+06   -4.26621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12625e+02   -2.10912e+02   -6.66546e+01    5.00599e-06

           Step           Time
       23165000    46330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20708e+04    6.05540e+04    4.09036e+04    3.75632e+03   -9.64287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83068e+04    3.78379e+05    9.47300e+05   -5.81596e+04   -7.30566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09106e+04   -5.86128e+06    1.18637e+06   -4.67491e+06   -4.26605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13929e+02   -2.11096e+02   -1.07976e+01    4.95690e-06

           Step           Time
       23170000    46340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18441e+04    6.00370e+04    4.09738e+04    3.60896e+03   -9.49797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81520e+04    3.78856e+05    9.44775e+05   -5.80618e+04   -7.29835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11520e+04   -5.85651e+06    1.17796e+06   -4.67855e+06   -4.26594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11703e+02   -2.10387e+02   -2.98362e+01    4.90567e-06

           Step           Time
       23175000    46350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15777e+04    5.98876e+04    4.09049e+04    3.61280e+03   -9.61070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83322e+04    3.79067e+05    9.48251e+05   -5.81420e+04   -7.30819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09230e+04   -5.86338e+06    1.18395e+06   -4.67943e+06   -4.26603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.10968e+02   -9.57749e+00    4.96344e-06

           Step           Time
       23180000    46360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18983e+04    6.01214e+04    4.11351e+04    3.67408e+03   -9.56382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83089e+04    3.77392e+05    9.48586e+05   -5.81419e+04   -7.30735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08636e+04   -5.86308e+06    1.17897e+06   -4.68411e+06   -4.26582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11969e+02   -2.10967e+02   -1.19517e+01    4.87808e-06

           Step           Time
       23185000    46370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17113e+04    6.04589e+04    4.12236e+04    3.67607e+03   -9.62848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80803e+04    3.78465e+05    9.48913e+05   -5.81316e+04   -7.30361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11807e+04   -5.85766e+06    1.18132e+06   -4.67635e+06   -4.26569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12591e+02   -2.10892e+02    3.89657e+01    4.97517e-06

           Step           Time
       23190000    46380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16875e+04    5.96050e+04    4.09806e+04    3.49074e+03   -9.65419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82110e+04    3.78254e+05    9.51912e+05   -5.81781e+04   -7.31483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10329e+04   -5.86749e+06    1.17786e+06   -4.68964e+06   -4.26562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11676e+02   -2.11230e+02    1.90494e+01    4.95127e-06

           Step           Time
       23195000    46390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14615e+04    5.99302e+04    4.13435e+04    3.68086e+03   -9.67293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83065e+04    3.78439e+05    9.45251e+05   -5.81245e+04   -7.30513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10538e+04   -5.86346e+06    1.17880e+06   -4.68466e+06   -4.26553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11926e+02   -2.10841e+02   -5.49707e+01    5.03041e-06

           Step           Time
       23200000    46400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09748e+04    6.02406e+04    4.10091e+04    3.49720e+03   -9.51125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84292e+04    3.78879e+05    9.44853e+05   -5.81404e+04   -7.29983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10036e+04   -5.85859e+06    1.18183e+06   -4.67676e+06   -4.26554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12727e+02   -2.10956e+02    3.93911e+01    4.99972e-06

           Step           Time
       23205000    46410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16212e+04    6.02606e+04    4.10265e+04    3.68522e+03   -9.59170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79118e+04    3.77261e+05    9.49583e+05   -5.82713e+04   -7.30851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13013e+04   -5.86373e+06    1.17915e+06   -4.68458e+06   -4.26535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12018e+02   -2.11906e+02    3.69304e+01    4.94969e-06

           Step           Time
       23210000    46420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18475e+04    6.06931e+04    4.10872e+04    3.57360e+03   -9.42098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79604e+04    3.77435e+05    9.47550e+05   -5.82032e+04   -7.30677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09951e+04   -5.86325e+06    1.18187e+06   -4.68138e+06   -4.26529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.11412e+02   -1.11484e+01    4.95112e-06

           Step           Time
       23215000    46430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15998e+04    6.04171e+04    4.12106e+04    3.65686e+03   -9.67170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83887e+04    3.78584e+05    9.49646e+05   -5.82001e+04   -7.30690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10589e+04   -5.86021e+06    1.18477e+06   -4.67544e+06   -4.26526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13505e+02   -2.11389e+02    7.30170e+01    4.98258e-06

           Step           Time
       23220000    46440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21812e+04    6.04556e+04    4.12141e+04    3.66721e+03   -9.63765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81040e+04    3.77601e+05    9.47592e+05   -5.81059e+04   -7.30175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07429e+04   -5.85794e+06    1.17924e+06   -4.67870e+06   -4.26509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12042e+02   -2.10706e+02   -7.20876e+00    4.94286e-06

           Step           Time
       23225000    46450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14910e+04    6.05576e+04    4.11141e+04    3.73919e+03   -9.66750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84039e+04    3.78432e+05    9.51897e+05   -5.81935e+04   -7.30723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11621e+04   -5.85829e+06    1.18115e+06   -4.67714e+06   -4.26501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12547e+02   -2.11341e+02    6.31177e+01    4.96745e-06

           Step           Time
       23230000    46460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18586e+04    5.97700e+04    4.10691e+04    3.70664e+03   -9.27600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82234e+04    3.77480e+05    9.47986e+05   -5.81111e+04   -7.30564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10554e+04   -5.86188e+06    1.18031e+06   -4.68157e+06   -4.26498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12324e+02   -2.10744e+02   -1.11970e+01    5.04305e-06

           Step           Time
       23235000    46470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17903e+04    6.02310e+04    4.11627e+04    3.61360e+03   -9.59623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82221e+04    3.78300e+05    9.47174e+05   -5.81734e+04   -7.30426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11423e+04   -5.86040e+06    1.18271e+06   -4.67769e+06   -4.26488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12959e+02   -2.11195e+02    2.44272e+01    4.98484e-06

           Step           Time
       23240000    46480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18263e+04    6.01702e+04    4.11295e+04    3.48879e+03   -9.59944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82581e+04    3.78371e+05    9.46960e+05   -5.81758e+04   -7.30674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07088e+04   -5.86360e+06    1.18227e+06   -4.68133e+06   -4.26484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.11213e+02   -2.68833e+01    5.05521e-06

           Step           Time
       23245000    46490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12729e+04    5.97821e+04    4.13251e+04    3.73309e+03   -9.58582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85297e+04    3.77717e+05    9.46976e+05   -5.80505e+04   -7.30070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11129e+04   -5.85789e+06    1.18218e+06   -4.67571e+06   -4.26481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.10305e+02   -3.48878e+01    4.97856e-06

           Step           Time
       23250000    46500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17291e+04    5.99341e+04    4.12155e+04    3.83019e+03   -9.44657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84371e+04    3.77977e+05    9.43496e+05   -5.81069e+04   -7.29658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10782e+04   -5.85644e+06    1.18124e+06   -4.67520e+06   -4.26466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12570e+02   -2.10714e+02   -3.46399e+01    5.09017e-06

           Step           Time
       23255000    46510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15852e+04    5.97353e+04    4.11371e+04    3.70991e+03   -9.44820e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83957e+04    3.78064e+05    9.49348e+05   -5.82772e+04   -7.31033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08730e+04   -5.86520e+06    1.18081e+06   -4.68440e+06   -4.26456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12457e+02   -2.11949e+02    4.66187e+01    4.93066e-06

           Step           Time
       23260000    46520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15694e+04    6.00924e+04    4.10032e+04    3.63330e+03   -9.62279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85157e+04    3.78603e+05    9.47899e+05   -5.81084e+04   -7.30378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09912e+04   -5.85920e+06    1.18483e+06   -4.67438e+06   -4.26449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13520e+02   -2.10724e+02   -8.07366e+00    5.01175e-06

           Step           Time
       23265000    46530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12081e+04    6.01729e+04    4.10290e+04    3.72072e+03   -9.67246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84874e+04    3.78840e+05    9.47848e+05   -5.81504e+04   -7.31123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10109e+04   -5.86673e+06    1.18230e+06   -4.68444e+06   -4.26439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12851e+02   -2.11029e+02   -4.61289e+00    4.95497e-06

           Step           Time
       23270000    46540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18347e+04    5.95295e+04    4.08859e+04    3.67723e+03   -9.68815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80912e+04    3.78220e+05    9.49355e+05   -5.81486e+04   -7.30868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08750e+04   -5.86405e+06    1.18240e+06   -4.68165e+06   -4.26432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12877e+02   -2.11016e+02   -1.72038e+01    5.00141e-06

           Step           Time
       23275000    46550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13470e+04    6.03279e+04    4.13090e+04    3.75226e+03   -9.61126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85194e+04    3.77554e+05    9.44511e+05   -5.80737e+04   -7.29480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13966e+04   -5.85377e+06    1.18296e+06   -4.67082e+06   -4.26420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.10473e+02    3.05738e+00    4.95350e-06

           Step           Time
       23280000    46560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13965e+04    5.94328e+04    4.12732e+04    3.70798e+03   -9.56853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84263e+04    3.77052e+05    9.50516e+05   -5.81706e+04   -7.31162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11826e+04   -5.86638e+06    1.18256e+06   -4.68382e+06   -4.26420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.11175e+02    5.48691e+01    4.95871e-06

           Step           Time
       23285000    46570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17389e+04    6.03362e+04    4.10351e+04    3.63584e+03   -9.73563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81920e+04    3.78008e+05    9.51100e+05   -5.81626e+04   -7.30845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10415e+04   -5.86126e+06    1.18439e+06   -4.67687e+06   -4.26401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.11117e+02    3.83185e+01    5.08015e-06

           Step           Time
       23290000    46580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20209e+04    6.00188e+04    4.11389e+04    3.98542e+03   -9.64563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81671e+04    3.78433e+05    9.42008e+05   -5.81051e+04   -7.29328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12863e+04   -5.85397e+06    1.18375e+06   -4.67021e+06   -4.26390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13236e+02   -2.10700e+02   -4.31905e+01    4.93290e-06

           Step           Time
       23295000    46590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17743e+04    5.98283e+04    4.13517e+04    3.70606e+03   -9.52858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78866e+04    3.77901e+05    9.44981e+05   -5.80514e+04   -7.29962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11493e+04   -5.85862e+06    1.18182e+06   -4.67680e+06   -4.26382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12726e+02   -2.10312e+02   -6.25069e+01    5.00650e-06

           Step           Time
       23300000    46600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15561e+04    5.97980e+04    4.15586e+04    3.62745e+03   -9.56069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80607e+04    3.77733e+05    9.48397e+05   -5.81384e+04   -7.30646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14926e+04   -5.86194e+06    1.17965e+06   -4.68229e+06   -4.26376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12150e+02   -2.10941e+02    4.81328e+00    4.92609e-06

Writing checkpoint, step 23300200 at Wed Sep 11 09:35:34 2024


           Step           Time
       23305000    46610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17477e+04    5.98944e+04    4.12487e+04    3.50167e+03   -9.57868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84587e+04    3.78441e+05    9.47107e+05   -5.81289e+04   -7.30278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08972e+04   -5.85919e+06    1.18659e+06   -4.67259e+06   -4.26372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13988e+02   -2.10873e+02    8.88963e+00    4.97102e-06

           Step           Time
       23310000    46620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16205e+04    6.02534e+04    4.12351e+04    3.60593e+03   -9.63988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84030e+04    3.77621e+05    9.42757e+05   -5.80270e+04   -7.29684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08734e+04   -5.85814e+06    1.18398e+06   -4.67416e+06   -4.26366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13295e+02   -2.10135e+02   -7.85669e+01    4.96102e-06

           Step           Time
       23315000    46630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17247e+04    6.04142e+04    4.11985e+04    3.71116e+03   -9.58355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80917e+04    3.77351e+05    9.49433e+05   -5.81508e+04   -7.30452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10251e+04   -5.85931e+06    1.18349e+06   -4.67582e+06   -4.26344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.11031e+02    3.62080e+01    4.98127e-06

           Step           Time
       23320000    46640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16751e+04    6.01417e+04    4.10932e+04    3.43926e+03   -9.62519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83150e+04    3.78355e+05    9.49148e+05   -5.81424e+04   -7.30674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15287e+04   -5.86082e+06    1.18315e+06   -4.67767e+06   -4.26339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.10971e+02    4.47422e+01    4.94763e-06

           Step           Time
       23325000    46650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14232e+04    6.06522e+04    4.10401e+04    3.58733e+03   -9.63016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82138e+04    3.77724e+05    9.50105e+05   -5.82021e+04   -7.30628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08754e+04   -5.86049e+06    1.18476e+06   -4.67573e+06   -4.26336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13502e+02   -2.11404e+02    3.21418e+01    5.00041e-06

           Step           Time
       23330000    46660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17008e+04    6.00373e+04    4.09852e+04    3.56644e+03   -9.64219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80699e+04    3.78003e+05    9.42988e+05   -5.81697e+04   -7.29604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10637e+04   -5.85743e+06    1.18130e+06   -4.67614e+06   -4.26327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12587e+02   -2.11168e+02   -1.20722e+01    4.96193e-06

           Step           Time
       23335000    46670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15402e+04    6.05727e+04    4.10370e+04    3.61215e+03   -9.81055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81665e+04    3.77988e+05    9.50214e+05   -5.81317e+04   -7.30625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11030e+04   -5.85995e+06    1.18389e+06   -4.67606e+06   -4.26312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13272e+02   -2.10893e+02    4.46459e+01    4.99506e-06

           Step           Time
       23340000    46680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13446e+04    6.03699e+04    4.11875e+04    3.56093e+03   -9.44005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82902e+04    3.77586e+05    9.43247e+05   -5.80969e+04   -7.30028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10573e+04   -5.86117e+06    1.18319e+06   -4.67798e+06   -4.26320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.10641e+02   -3.64624e+01    4.96246e-06

           Step           Time
       23345000    46690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13760e+04    5.95800e+04    4.12560e+04    3.62368e+03   -9.49649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83399e+04    3.77399e+05    9.46229e+05   -5.81464e+04   -7.30819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13366e+04   -5.86669e+06    1.18538e+06   -4.68131e+06   -4.26315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13667e+02   -2.11000e+02   -2.97467e+01    4.96851e-06

           Step           Time
       23350000    46700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14284e+04    6.08018e+04    4.07575e+04    3.59842e+03   -9.64109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83171e+04    3.77760e+05    9.49363e+05   -5.81422e+04   -7.30743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11361e+04   -5.86205e+06    1.18518e+06   -4.67687e+06   -4.26295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13613e+02   -2.10969e+02    1.27515e+01    5.01737e-06

           Step           Time
       23355000    46710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16895e+04    5.93099e+04    4.14287e+04    3.65925e+03   -9.61125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85306e+04    3.78561e+05    9.46045e+05   -5.80849e+04   -7.30598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13914e+04   -5.86306e+06    1.18110e+06   -4.68196e+06   -4.26291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.10554e+02   -2.79898e+01    5.06658e-06

           Step           Time
       23360000    46720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19175e+04    6.04695e+04    4.13143e+04    3.61506e+03   -9.60503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82233e+04    3.76945e+05    9.45863e+05   -5.80879e+04   -7.30070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13608e+04   -5.85868e+06    1.18553e+06   -4.67316e+06   -4.26274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13705e+02   -2.10576e+02   -2.66595e+01    5.07953e-06

           Step           Time
       23365000    46730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17900e+04    6.00051e+04    4.10343e+04    3.75696e+03   -9.45322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81392e+04    3.77798e+05    9.50334e+05   -5.82524e+04   -7.30819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10465e+04   -5.86199e+06    1.18104e+06   -4.68095e+06   -4.26268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12519e+02   -2.11768e+02    6.27129e+01    5.06123e-06

           Step           Time
       23370000    46740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17274e+04    6.05719e+04    4.10393e+04    3.88539e+03   -9.56596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82174e+04    3.78169e+05    9.47623e+05   -5.81833e+04   -7.30330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11471e+04   -5.85867e+06    1.18520e+06   -4.67347e+06   -4.26266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13618e+02   -2.11267e+02    3.12634e+01    5.06202e-06

           Step           Time
       23375000    46750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19629e+04    5.96856e+04    4.11908e+04    3.46321e+03   -9.60130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84410e+04    3.77878e+05    9.45534e+05   -5.81069e+04   -7.29936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14166e+04   -5.85750e+06    1.18579e+06   -4.67171e+06   -4.26260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13774e+02   -2.10713e+02   -3.48135e+01    4.95905e-06

           Step           Time
       23380000    46760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19379e+04    6.03958e+04    4.11252e+04    3.58061e+03   -9.65196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82457e+04    3.77243e+05    9.46651e+05   -5.81340e+04   -7.30520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11116e+04   -5.86270e+06    1.18818e+06   -4.67451e+06   -4.26253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14408e+02   -2.10910e+02   -4.13614e+01    5.04857e-06

           Step           Time
       23385000    46770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14176e+04    6.06492e+04    4.10793e+04    3.75253e+03   -9.55021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81345e+04    3.77696e+05    9.42271e+05   -5.81146e+04   -7.29800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09509e+04   -5.85971e+06    1.18481e+06   -4.67490e+06   -4.26244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13514e+02   -2.10769e+02   -5.86039e+01    5.05568e-06

           Step           Time
       23390000    46780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15432e+04    6.02356e+04    4.14973e+04    3.68096e+03   -9.63106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84126e+04    3.78100e+05    9.52841e+05   -5.82171e+04   -7.31259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10609e+04   -5.86306e+06    1.18530e+06   -4.67777e+06   -4.26233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13644e+02   -2.11513e+02    8.60393e+01    4.99147e-06

           Step           Time
       23395000    46790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15264e+04    6.04347e+04    4.07707e+04    3.83780e+03   -9.49547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83115e+04    3.77890e+05    9.45386e+05   -5.81152e+04   -7.29992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10082e+04   -5.85837e+06    1.18239e+06   -4.67598e+06   -4.26232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12875e+02   -2.10774e+02   -1.85402e+01    4.96521e-06

           Step           Time
       23400000    46800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15105e+04    6.06097e+04    4.08456e+04    3.68085e+03   -9.47358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84201e+04    3.78469e+05    9.48570e+05   -5.81357e+04   -7.30423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09182e+04   -5.85881e+06    1.18547e+06   -4.67334e+06   -4.26216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13690e+02   -2.10922e+02    7.18996e+01    4.95730e-06

           Step           Time
       23405000    46810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10255e+04    6.01090e+04    4.10985e+04    3.46212e+03   -9.48745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84914e+04    3.77858e+05    9.45823e+05   -5.81563e+04   -7.30080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07349e+04   -5.85984e+06    1.18031e+06   -4.67953e+06   -4.26210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12325e+02   -2.11072e+02    1.56506e+01    5.01379e-06

           Step           Time
       23410000    46820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14438e+04    6.00292e+04    4.11851e+04    3.67906e+03   -9.67910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83226e+04    3.77707e+05    9.43708e+05   -5.81299e+04   -7.29939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10760e+04   -5.86004e+06    1.18138e+06   -4.67866e+06   -4.26203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12609e+02   -2.10880e+02   -4.04924e+01    4.98477e-06

           Step           Time
       23415000    46830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14444e+04    6.03109e+04    4.11160e+04    3.58051e+03   -9.44331e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84895e+04    3.78362e+05    9.43705e+05   -5.81424e+04   -7.30081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12429e+04   -5.86014e+06    1.18510e+06   -4.67504e+06   -4.26184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13593e+02   -2.10971e+02   -2.67036e+01    5.05311e-06

           Step           Time
       23420000    46840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13940e+04    6.04998e+04    4.12440e+04    3.59509e+03   -9.63716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81288e+04    3.76950e+05    9.51421e+05   -5.81686e+04   -7.30840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10189e+04   -5.86196e+06    1.18419e+06   -4.67777e+06   -4.26188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13352e+02   -2.11160e+02    3.83901e+01    4.97395e-06

           Step           Time
       23425000    46850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13535e+04    5.98573e+04    4.10860e+04    3.74053e+03   -9.43041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82478e+04    3.77739e+05    9.45678e+05   -5.82189e+04   -7.30535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10632e+04   -5.86423e+06    1.18364e+06   -4.68059e+06   -4.26171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13205e+02   -2.11525e+02    5.51350e+00    5.07254e-06

           Step           Time
       23430000    46860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14658e+04    5.97764e+04    4.11096e+04    3.67494e+03   -9.51219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85181e+04    3.78419e+05    9.51052e+05   -5.81825e+04   -7.31141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05552e+04   -5.86453e+06    1.18364e+06   -4.68089e+06   -4.26167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13207e+02   -2.11261e+02    5.46421e+01    4.99477e-06

           Step           Time
       23435000    46870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13825e+04    5.99161e+04    4.08314e+04    3.60465e+03   -9.70116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83710e+04    3.79053e+05    9.46983e+05   -5.81637e+04   -7.30729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06755e+04   -5.86434e+06    1.18207e+06   -4.68227e+06   -4.26159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12792e+02   -2.11125e+02    6.48238e+00    4.98375e-06

           Step           Time
       23440000    46880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18714e+04    6.02769e+04    4.09930e+04    3.70675e+03   -9.52562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82882e+04    3.77719e+05    9.51523e+05   -5.80866e+04   -7.30430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10609e+04   -5.85648e+06    1.18382e+06   -4.67266e+06   -4.26145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.10566e+02    3.01585e+01    5.02790e-06

           Step           Time
       23445000    46890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17193e+04    6.00353e+04    4.13902e+04    3.76355e+03   -9.57635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82161e+04    3.77426e+05    9.46006e+05   -5.81220e+04   -7.29717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08854e+04   -5.85542e+06    1.18331e+06   -4.67211e+06   -4.26146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.10823e+02   -2.59154e+01    5.02430e-06

           Step           Time
       23450000    46900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14820e+04    6.02766e+04    4.10585e+04    3.69399e+03   -9.56490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81760e+04    3.77824e+05    9.45960e+05   -5.81556e+04   -7.30683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07975e+04   -5.86528e+06    1.18261e+06   -4.68268e+06   -4.26129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.11066e+02   -1.73791e+01    4.90914e-06

           Step           Time
       23455000    46910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14909e+04    6.03526e+04    4.12843e+04    3.75290e+03   -9.53958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82253e+04    3.78068e+05    9.44608e+05   -5.81599e+04   -7.29979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09158e+04   -5.85879e+06    1.18216e+06   -4.67663e+06   -4.26118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12814e+02   -2.11097e+02   -3.13973e+01    4.99416e-06

           Step           Time
       23460000    46920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17443e+04    6.02085e+04    4.11027e+04    3.68075e+03   -9.83853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81400e+04    3.78541e+05    9.47695e+05   -5.81348e+04   -7.30459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11084e+04   -5.86034e+06    1.18427e+06   -4.67607e+06   -4.26112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.10916e+02   -1.46784e+01    4.97994e-06

           Step           Time
       23465000    46930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13871e+04    6.02682e+04    4.12256e+04    3.64592e+03   -9.68812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84393e+04    3.77259e+05    9.41971e+05   -5.81234e+04   -7.29516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14059e+04   -5.85737e+06    1.18115e+06   -4.67622e+06   -4.26101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12548e+02   -2.10833e+02   -3.13701e+01    5.03465e-06

Writing checkpoint, step 23468900 at Wed Sep 11 09:50:34 2024


           Step           Time
       23470000    46940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14903e+04    6.05012e+04    4.12636e+04    3.58419e+03   -9.76662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83313e+04    3.77255e+05    9.49268e+05   -5.81733e+04   -7.30427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12706e+04   -5.85924e+06    1.18604e+06   -4.67320e+06   -4.26091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13840e+02   -2.11195e+02    6.74812e+01    4.97847e-06

           Step           Time
       23475000    46950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21908e+04    6.01296e+04    4.13259e+04    3.66446e+03   -9.69963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84515e+04    3.76636e+05    9.53111e+05   -5.81883e+04   -7.31179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09707e+04   -5.86320e+06    1.18384e+06   -4.67936e+06   -4.26073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13258e+02   -2.11303e+02    8.11096e+01    4.97004e-06

           Step           Time
       23480000    46960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16308e+04    5.96562e+04    4.11305e+04    3.56538e+03   -9.46004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83164e+04    3.77347e+05    9.53396e+05   -5.81695e+04   -7.31222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09813e+04   -5.86382e+06    1.18010e+06   -4.68373e+06   -4.26067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12269e+02   -2.11167e+02    5.65791e+01    4.96974e-06

           Step           Time
       23485000    46970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16441e+04    6.02864e+04    4.14820e+04    3.54239e+03   -9.69725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82720e+04    3.77510e+05    9.49639e+05   -5.81264e+04   -7.30612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11101e+04   -5.86045e+06    1.18318e+06   -4.67727e+06   -4.26057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13085e+02   -2.10855e+02    2.12454e+01    5.01754e-06

           Step           Time
       23490000    46980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18288e+04    6.10744e+04    4.11658e+04    3.72562e+03   -9.58625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82191e+04    3.77109e+05    9.44108e+05   -5.80830e+04   -7.29962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09874e+04   -5.85907e+06    1.18621e+06   -4.67286e+06   -4.26050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13885e+02   -2.10540e+02   -1.68740e+01    5.04451e-06

           Step           Time
       23495000    46990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22457e+04    6.02524e+04    4.13140e+04    3.77696e+03   -9.56265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80987e+04    3.76822e+05    9.47638e+05   -5.82246e+04   -7.30126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09154e+04   -5.85798e+06    1.18355e+06   -4.67443e+06   -4.26041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.11567e+02   -7.67644e+00    4.96846e-06

           Step           Time
       23500000    47000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18527e+04    6.03598e+04    4.11806e+04    3.53881e+03   -9.47960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81860e+04    3.77608e+05    9.42905e+05   -5.80833e+04   -7.29637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10996e+04   -5.85720e+06    1.18278e+06   -4.67443e+06   -4.26037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.10543e+02   -3.88323e+01    4.91987e-06

           Step           Time
       23505000    47010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12454e+04    6.04726e+04    4.12533e+04    3.68853e+03   -9.52786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82545e+04    3.76483e+05    9.45771e+05   -5.81402e+04   -7.30291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11743e+04   -5.86224e+06    1.18174e+06   -4.68050e+06   -4.26025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.10955e+02   -2.32197e+00    5.05425e-06

           Step           Time
       23510000    47020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11885e+04    5.99601e+04    4.07029e+04    3.47578e+03   -9.58429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83194e+04    3.77583e+05    9.48089e+05   -5.81610e+04   -7.30728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14528e+04   -5.86426e+06    1.18017e+06   -4.68408e+06   -4.26006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12289e+02   -2.11105e+02    8.15377e-01    4.99659e-06

           Step           Time
       23515000    47030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18770e+04    6.11229e+04    4.11334e+04    3.70100e+03   -9.60032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80770e+04    3.76981e+05    9.48376e+05   -5.82066e+04   -7.30451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12401e+04   -5.85980e+06    1.18505e+06   -4.67476e+06   -4.26001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13578e+02   -2.11436e+02    6.01400e+00    5.07867e-06

           Step           Time
       23520000    47040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16442e+04    6.02353e+04    4.11951e+04    3.65844e+03   -9.71133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83831e+04    3.77331e+05    9.49648e+05   -5.81886e+04   -7.30810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10191e+04   -5.86289e+06    1.18137e+06   -4.68152e+06   -4.25992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12606e+02   -2.11306e+02    4.93305e+00    4.92869e-06

           Step           Time
       23525000    47050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17726e+04    6.02178e+04    4.11769e+04    3.74810e+03   -9.70105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81613e+04    3.77176e+05    9.46054e+05   -5.81870e+04   -7.30171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11617e+04   -5.86013e+06    1.18305e+06   -4.67708e+06   -4.25987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.11294e+02   -1.29199e+00    5.05212e-06

           Step           Time
       23530000    47060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17510e+04    6.11123e+04    4.11347e+04    3.66776e+03   -9.72740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84333e+04    3.77691e+05    9.52515e+05   -5.81764e+04   -7.30538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16692e+04   -5.85531e+06    1.18467e+06   -4.67064e+06   -4.25975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13479e+02   -2.11217e+02    9.06815e+01    5.00710e-06

           Step           Time
       23535000    47070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14388e+04    6.02071e+04    4.11248e+04    3.77269e+03   -9.58666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83487e+04    3.77158e+05    9.54539e+05   -5.81778e+04   -7.31541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10621e+04   -5.86552e+06    1.18036e+06   -4.68516e+06   -4.25964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12338e+02   -2.11227e+02    6.96486e+01    4.99536e-06

           Step           Time
       23540000    47080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11863e+04    6.00460e+04    4.09744e+04    3.61439e+03   -9.38297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83238e+04    3.78252e+05    9.52838e+05   -5.82185e+04   -7.31270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11048e+04   -5.86396e+06    1.18472e+06   -4.67924e+06   -4.25962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13491e+02   -2.11523e+02    5.27106e+01    5.07379e-06

           Step           Time
       23545000    47090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19995e+04    5.97328e+04    4.09144e+04    3.69895e+03   -9.59666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82357e+04    3.78758e+05    9.51024e+05   -5.81357e+04   -7.31398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11517e+04   -5.86620e+06    1.18273e+06   -4.68347e+06   -4.25942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12966e+02   -2.10922e+02   -7.31544e+00    4.95854e-06

           Step           Time
       23550000    47100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18138e+04    6.00749e+04    4.09941e+04    3.69697e+03   -9.67874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80520e+04    3.77449e+05    9.47944e+05   -5.81589e+04   -7.30445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10714e+04   -5.86119e+06    1.18516e+06   -4.67603e+06   -4.25948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13609e+02   -2.11091e+02   -1.03425e+01    5.08154e-06

           Step           Time
       23555000    47110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17242e+04    6.04776e+04    4.12884e+04    3.76482e+03   -9.73611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83847e+04    3.78849e+05    9.53347e+05   -5.81571e+04   -7.30726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11215e+04   -5.85619e+06    1.18693e+06   -4.66926e+06   -4.25927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14076e+02   -2.11077e+02    1.15962e+02    5.03896e-06

           Step           Time
       23560000    47120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18676e+04    5.99285e+04    4.11077e+04    3.73623e+03   -9.54149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81336e+04    3.78060e+05    9.49614e+05   -5.81866e+04   -7.31001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12931e+04   -5.86400e+06    1.18522e+06   -4.67877e+06   -4.25925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.11291e+02   -2.62113e-01    5.00316e-06

           Step           Time
       23565000    47130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20083e+04    6.02893e+04    4.09325e+04    3.76007e+03   -9.45726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82445e+04    3.78031e+05    9.52180e+05   -5.81677e+04   -7.31336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10449e+04   -5.86450e+06    1.18238e+06   -4.68212e+06   -4.25914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12873e+02   -2.11154e+02    3.57589e+01    4.98866e-06

           Step           Time
       23570000    47140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18569e+04    5.98230e+04    4.11059e+04    3.66477e+03   -9.72908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81338e+04    3.77550e+05    9.49006e+05   -5.81519e+04   -7.30487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12567e+04   -5.86035e+06    1.18170e+06   -4.67865e+06   -4.25908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12693e+02   -2.11039e+02   -8.16587e+00    5.03017e-06

           Step           Time
       23575000    47150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14631e+04    5.93533e+04    4.11554e+04    3.87726e+03   -9.46836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84172e+04    3.78634e+05    9.48119e+05   -5.81163e+04   -7.30593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10822e+04   -5.86141e+06    1.18428e+06   -4.67713e+06   -4.25895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13376e+02   -2.10782e+02    1.11647e+01    5.09046e-06

           Step           Time
       23580000    47160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14518e+04    6.08526e+04    4.09313e+04    3.56979e+03   -9.61267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82412e+04    3.77041e+05    9.49140e+05   -5.81669e+04   -7.30425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11160e+04   -5.85969e+06    1.18593e+06   -4.67376e+06   -4.25889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13812e+02   -2.11149e+02    4.67465e+01    5.03513e-06

           Step           Time
       23585000    47170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19338e+04    5.98356e+04    4.09879e+04    3.51185e+03   -9.52438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82283e+04    3.77430e+05    9.47149e+05   -5.81021e+04   -7.30367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12773e+04   -5.86095e+06    1.18192e+06   -4.67903e+06   -4.25876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12750e+02   -2.10679e+02   -4.73781e+01    5.02694e-06

           Step           Time
       23590000    47180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15044e+04    6.02029e+04    4.09912e+04    3.47617e+03   -9.71142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85250e+04    3.78326e+05    9.48969e+05   -5.80569e+04   -7.30297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13056e+04   -5.85744e+06    1.18590e+06   -4.67154e+06   -4.25863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13803e+02   -2.10352e+02    4.56944e+01    5.04500e-06

           Step           Time
       23595000    47190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18656e+04    6.01588e+04    4.09762e+04    3.70866e+03   -9.48776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83698e+04    3.76879e+05    9.42528e+05   -5.81066e+04   -7.29576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11448e+04   -5.85772e+06    1.18450e+06   -4.67322e+06   -4.25857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.10711e+02   -4.04840e+01    5.04704e-06

           Step           Time
       23600000    47200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15963e+04    6.03891e+04    4.13341e+04    3.64150e+03   -9.64692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83136e+04    3.78224e+05    9.44640e+05   -5.82282e+04   -7.30131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08818e+04   -5.86017e+06    1.18367e+06   -4.67650e+06   -4.25834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13214e+02   -2.11593e+02    1.97562e+00    5.07573e-06

           Step           Time
       23605000    47210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16978e+04    5.97048e+04    4.12842e+04    3.67727e+03   -9.57839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84060e+04    3.77827e+05    9.45058e+05   -5.82027e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09154e+04   -5.86321e+06    1.18084e+06   -4.68237e+06   -4.25825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12465e+02   -2.11408e+02   -3.67603e+01    5.04285e-06

           Step           Time
       23610000    47220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24118e+04    6.01820e+04    4.11739e+04    3.68422e+03   -9.64374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80412e+04    3.76464e+05    9.47380e+05   -5.81393e+04   -7.30309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09965e+04   -5.86054e+06    1.18272e+06   -4.67782e+06   -4.25811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.10948e+02   -6.44854e+01    5.13041e-06

           Step           Time
       23615000    47230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15640e+04    6.07278e+04    4.10372e+04    3.84076e+03   -9.58524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84086e+04    3.77191e+05    9.48322e+05   -5.81458e+04   -7.30838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08633e+04   -5.86416e+06    1.18188e+06   -4.68228e+06   -4.25801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.10995e+02    1.02466e+01    5.00168e-06

           Step           Time
       23620000    47240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16228e+04    5.98471e+04    4.14198e+04    3.94220e+03   -9.54168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83613e+04    3.77406e+05    9.47682e+05   -5.81317e+04   -7.30745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08684e+04   -5.86397e+06    1.18314e+06   -4.68083e+06   -4.25800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.10893e+02   -6.48486e+00    5.04706e-06

           Step           Time
       23625000    47250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21470e+04    6.02783e+04    4.11949e+04    3.80653e+03   -9.63971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83273e+04    3.77427e+05    9.47738e+05   -5.81408e+04   -7.29945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11385e+04   -5.85518e+06    1.18243e+06   -4.67275e+06   -4.25784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12886e+02   -2.10959e+02    1.37753e+01    5.06507e-06

           Step           Time
       23630000    47260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17753e+04    6.01075e+04    4.11052e+04    3.75063e+03   -9.56944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82123e+04    3.77149e+05    9.47941e+05   -5.81543e+04   -7.30489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11219e+04   -5.86145e+06    1.18086e+06   -4.68058e+06   -4.25777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12472e+02   -2.11057e+02    3.90205e+00    5.06900e-06

           Step           Time
       23635000    47270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16866e+04    6.04425e+04    4.11165e+04    3.68990e+03   -9.68805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83094e+04    3.77177e+05    9.49371e+05   -5.81371e+04   -7.30991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13165e+04   -5.86463e+06    1.18433e+06   -4.68029e+06   -4.25764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13389e+02   -2.10932e+02    7.99861e+00    5.08435e-06

Writing checkpoint, step 23637700 at Wed Sep 11 10:05:34 2024


           Step           Time
       23640000    47280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17099e+04    6.05569e+04    4.11009e+04    3.68229e+03   -9.67671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82509e+04    3.76730e+05    9.51040e+05   -5.81051e+04   -7.30569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11514e+04   -5.85925e+06    1.18419e+06   -4.67506e+06   -4.25751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.10700e+02    7.20670e+00    5.04805e-06

           Step           Time
       23645000    47290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20625e+04    5.99373e+04    4.10523e+04    3.50209e+03   -9.65394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83214e+04    3.77149e+05    9.43858e+05   -5.82105e+04   -7.30188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07827e+04   -5.86308e+06    1.18188e+06   -4.68120e+06   -4.25752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.11465e+02   -3.37867e+01    4.99765e-06

           Step           Time
       23650000    47300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21347e+04    6.08010e+04    4.11581e+04    3.66137e+03   -9.60218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80761e+04    3.77008e+05    9.49874e+05   -5.81369e+04   -7.30629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11022e+04   -5.86022e+06    1.18192e+06   -4.67830e+06   -4.25736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12750e+02   -2.10931e+02   -5.34072e+00    5.04371e-06

           Step           Time
       23655000    47310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20964e+04    6.06274e+04    4.13166e+04    3.44399e+03   -9.62933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81941e+04    3.76964e+05    9.46910e+05   -5.81321e+04   -7.30509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13237e+04   -5.86198e+06    1.18521e+06   -4.67677e+06   -4.25737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13620e+02   -2.10896e+02   -4.32044e+01    4.99553e-06

           Step           Time
       23660000    47320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20531e+04    6.07714e+04    4.13481e+04    3.58031e+03   -9.67290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81846e+04    3.76821e+05    9.43599e+05   -5.81144e+04   -7.29646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10470e+04   -5.85684e+06    1.18845e+06   -4.66839e+06   -4.25726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14480e+02   -2.10768e+02   -4.79987e+01    5.03642e-06

           Step           Time
       23665000    47330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23728e+04    6.01535e+04    4.09816e+04    3.69146e+03   -9.50507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83751e+04    3.76964e+05    9.48252e+05   -5.81103e+04   -7.30026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11171e+04   -5.85597e+06    1.18561e+06   -4.67036e+06   -4.25719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13727e+02   -2.10738e+02    1.21193e+01    5.14127e-06

           Step           Time
       23670000    47340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12453e+04    6.00614e+04    4.16287e+04    3.85344e+03   -9.71287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83044e+04    3.77413e+05    9.43613e+05   -5.80625e+04   -7.30051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08470e+04   -5.86132e+06    1.18254e+06   -4.67878e+06   -4.25719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.10392e+02   -5.56595e+01    5.08169e-06

           Step           Time
       23675000    47350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17421e+04    5.97702e+04    4.08961e+04    3.68019e+03   -9.61349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78553e+04    3.77944e+05    9.47977e+05   -5.81346e+04   -7.30604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10399e+04   -5.86288e+06    1.18187e+06   -4.68101e+06   -4.25708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12738e+02   -2.10914e+02   -5.29813e+01    5.13133e-06

           Step           Time
       23680000    47360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17569e+04    6.05367e+04    4.11055e+04    3.69508e+03   -9.53380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81545e+04    3.77632e+05    9.47060e+05   -5.81893e+04   -7.30101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10231e+04   -5.85777e+06    1.18599e+06   -4.67179e+06   -4.25696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13827e+02   -2.11311e+02    2.37945e+01    4.99953e-06

           Step           Time
       23685000    47370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18567e+04    6.05595e+04    4.10827e+04    3.55644e+03   -9.77137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82747e+04    3.77132e+05    9.51514e+05   -5.81703e+04   -7.30917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10428e+04   -5.86210e+06    1.18289e+06   -4.67920e+06   -4.25687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.11173e+02    4.51302e+01    5.01280e-06

           Step           Time
       23690000    47380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15404e+04    6.02831e+04    4.10895e+04    3.59689e+03   -9.85657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84716e+04    3.77348e+05    9.46862e+05   -5.81523e+04   -7.30484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12145e+04   -5.86244e+06    1.18111e+06   -4.68133e+06   -4.25679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12537e+02   -2.11043e+02    1.54630e+01    5.05964e-06

           Step           Time
       23695000    47390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20951e+04    5.99148e+04    4.15843e+04    3.76240e+03   -9.81577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82527e+04    3.76841e+05    9.49396e+05   -5.81510e+04   -7.30636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12986e+04   -5.86118e+06    1.18452e+06   -4.67666e+06   -4.25671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13438e+02   -2.11033e+02    3.29680e+01    5.18316e-06

           Step           Time
       23700000    47400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14953e+04    6.01920e+04    4.12628e+04    3.82602e+03   -9.67755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82148e+04    3.77013e+05    9.46329e+05   -5.80733e+04   -7.30359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11784e+04   -5.86183e+06    1.18294e+06   -4.67889e+06   -4.25671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.10470e+02   -4.17295e+01    5.02840e-06

           Step           Time
       23705000    47410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16189e+04    6.03323e+04    4.12226e+04    3.76134e+03   -9.76813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83128e+04    3.76879e+05    9.53760e+05   -5.82089e+04   -7.31101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10468e+04   -5.86205e+06    1.18210e+06   -4.67996e+06   -4.25652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12797e+02   -2.11453e+02    7.26847e+01    4.99482e-06

           Step           Time
       23710000    47420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21708e+04    5.98204e+04    4.12654e+04    3.47552e+03   -9.70207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84601e+04    3.77168e+05    9.47148e+05   -5.81610e+04   -7.30564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15027e+04   -5.86249e+06    1.18512e+06   -4.67737e+06   -4.25646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13598e+02   -2.11106e+02    4.67354e+00    5.05535e-06

           Step           Time
       23715000    47430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18235e+04    6.01217e+04    4.13969e+04    3.82383e+03   -9.62958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81985e+04    3.77332e+05    9.48135e+05   -5.81309e+04   -7.30125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14126e+04   -5.85677e+06    1.18355e+06   -4.67322e+06   -4.25640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13181e+02   -2.10887e+02    1.91632e+01    5.15270e-06

           Step           Time
       23720000    47440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15747e+04    6.01244e+04    4.12611e+04    3.66794e+03   -9.51008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83687e+04    3.78139e+05    9.49302e+05   -5.81671e+04   -7.30602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14677e+04   -5.85979e+06    1.18116e+06   -4.67862e+06   -4.25625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12550e+02   -2.11149e+02    3.81523e+01    5.08554e-06

           Step           Time
       23725000    47450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17802e+04    6.00142e+04    4.09167e+04    3.76764e+03   -9.51644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81671e+04    3.78023e+05    9.45040e+05   -5.81283e+04   -7.30254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12051e+04   -5.86128e+06    1.18363e+06   -4.67765e+06   -4.25625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.10868e+02   -4.21826e+01    5.11204e-06

           Step           Time
       23730000    47460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14673e+04    6.03513e+04    4.11217e+04    3.75728e+03   -9.67926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83149e+04    3.78205e+05    9.48275e+05   -5.81652e+04   -7.30767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12481e+04   -5.86277e+06    1.18592e+06   -4.67685e+06   -4.25614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13809e+02   -2.11136e+02    2.97328e+01    5.09592e-06

           Step           Time
       23735000    47470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13298e+04    5.96812e+04    4.11168e+04    3.73156e+03   -9.48606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84969e+04    3.77647e+05    9.45581e+05   -5.81673e+04   -7.30125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14370e+04   -5.85988e+06    1.18379e+06   -4.67609e+06   -4.25607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13245e+02   -2.11151e+02    1.83309e+01    5.10314e-06

           Step           Time
       23740000    47480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10931e+04    6.05494e+04    4.13737e+04    3.72545e+03   -9.49118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82921e+04    3.78026e+05    9.47800e+05   -5.82034e+04   -7.30542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11190e+04   -5.86114e+06    1.18295e+06   -4.67819e+06   -4.25585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.11413e+02    4.51682e+01    5.05779e-06

           Step           Time
       23745000    47490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20644e+04    5.96497e+04    4.11790e+04    3.82737e+03   -9.49787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83310e+04    3.78171e+05    9.52602e+05   -5.81951e+04   -7.31049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09892e+04   -5.86137e+06    1.18714e+06   -4.67423e+06   -4.25585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14132e+02   -2.11353e+02    6.10611e+01    5.14753e-06

           Step           Time
       23750000    47500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17844e+04    5.99033e+04    4.10860e+04    3.52229e+03   -9.51498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83111e+04    3.77549e+05    9.45271e+05   -5.81246e+04   -7.30183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09979e+04   -5.86104e+06    1.18531e+06   -4.67573e+06   -4.25580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13648e+02   -2.10842e+02   -9.10364e+00    5.06773e-06

           Step           Time
       23755000    47510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18942e+04    5.99765e+04    4.12022e+04    3.55947e+03   -9.53783e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85090e+04    3.77824e+05    9.49173e+05   -5.81144e+04   -7.30971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09589e+04   -5.86427e+06    1.18145e+06   -4.68282e+06   -4.25566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12626e+02   -2.10768e+02   -2.01915e+01    5.12673e-06

           Step           Time
       23760000    47520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16330e+04    6.03756e+04    4.12071e+04    3.74545e+03   -9.57553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84676e+04    3.77406e+05    9.48008e+05   -5.80873e+04   -7.30268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14286e+04   -5.85807e+06    1.18689e+06   -4.67117e+06   -4.25561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14067e+02   -2.10572e+02    3.18990e+01    5.06021e-06

           Step           Time
       23765000    47530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16463e+04    6.03903e+04    4.10157e+04    3.59976e+03   -9.61753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83661e+04    3.78107e+05    9.43397e+05   -5.80994e+04   -7.29656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09428e+04   -5.85682e+06    1.18194e+06   -4.67488e+06   -4.25549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12755e+02   -2.10659e+02   -4.40321e+01    5.12619e-06

           Step           Time
       23770000    47540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18843e+04    5.99447e+04    4.10804e+04    3.61902e+03   -9.54543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83264e+04    3.76782e+05    9.46985e+05   -5.81501e+04   -7.30452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11517e+04   -5.86245e+06    1.18027e+06   -4.68217e+06   -4.25544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12315e+02   -2.11026e+02   -2.65794e+01    5.07056e-06

           Step           Time
       23775000    47550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15799e+04    6.00333e+04    4.11393e+04    3.75848e+03   -9.50207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81612e+04    3.77335e+05    9.46267e+05   -5.81181e+04   -7.30347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09586e+04   -5.86185e+06    1.18194e+06   -4.67991e+06   -4.25541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12757e+02   -2.10795e+02   -5.42281e+01    5.02465e-06

           Step           Time
       23780000    47560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15605e+04    6.00746e+04    4.11801e+04    3.73039e+03   -9.48123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82423e+04    3.78124e+05    9.47589e+05   -5.80722e+04   -7.30279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12760e+04   -5.85857e+06    1.18152e+06   -4.67705e+06   -4.25522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12644e+02   -2.10462e+02    6.40267e+00    5.10163e-06

           Step           Time
       23785000    47570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15126e+04    6.00555e+04    4.10707e+04    3.55208e+03   -9.55268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83946e+04    3.78008e+05    9.41860e+05   -5.80751e+04   -7.29536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11839e+04   -5.85735e+06    1.18037e+06   -4.67697e+06   -4.25514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12342e+02   -2.10483e+02   -2.89376e+01    5.21345e-06

           Step           Time
       23790000    47580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18736e+04    6.05216e+04    4.10398e+04    3.67580e+03   -9.67880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82420e+04    3.77865e+05    9.45802e+05   -5.81500e+04   -7.30193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11318e+04   -5.85960e+06    1.18236e+06   -4.67724e+06   -4.25504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.11026e+02   -4.31348e+01    5.14920e-06

           Step           Time
       23795000    47590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18287e+04    5.97701e+04    4.13137e+04    3.68991e+03   -9.55766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83139e+04    3.77594e+05    9.48541e+05   -5.81855e+04   -7.30584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11923e+04   -5.86134e+06    1.18357e+06   -4.67776e+06   -4.25505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.11283e+02   -7.15811e+00    5.18761e-06

           Step           Time
       23800000    47600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15015e+04    5.99934e+04    4.14050e+04    3.81664e+03   -9.60050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82264e+04    3.77404e+05    9.43282e+05   -5.81388e+04   -7.29920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10736e+04   -5.86023e+06    1.18416e+06   -4.67608e+06   -4.25497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.10944e+02   -7.28604e+01    5.17663e-06

           Step           Time
       23805000    47610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12046e+04    5.99703e+04    4.12856e+04    3.69225e+03   -9.59243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82135e+04    3.77426e+05    9.48660e+05   -5.82057e+04   -7.30567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09620e+04   -5.86206e+06    1.18202e+06   -4.68004e+06   -4.25481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.11430e+02    3.33454e+01    5.09569e-06

Writing checkpoint, step 23806500 at Wed Sep 11 10:20:34 2024


           Step           Time
       23810000    47620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16006e+04    5.97662e+04    4.13465e+04    3.66819e+03   -9.68567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81395e+04    3.78063e+05    9.47971e+05   -5.82351e+04   -7.30593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12673e+04   -5.86203e+06    1.18074e+06   -4.68129e+06   -4.25475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12437e+02   -2.11643e+02    3.39528e+01    5.19783e-06

           Step           Time
       23815000    47630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13908e+04    6.04241e+04    4.12968e+04    3.66900e+03   -9.60642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81409e+04    3.78046e+05    9.49281e+05   -5.81446e+04   -7.30978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08468e+04   -5.86444e+06    1.18239e+06   -4.68205e+06   -4.25464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12875e+02   -2.10987e+02    7.31701e+00    5.07674e-06

           Step           Time
       23820000    47640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18087e+04    6.04213e+04    4.12331e+04    3.63464e+03   -9.66114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81322e+04    3.76582e+05    9.49048e+05   -5.81660e+04   -7.30471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12223e+04   -5.86045e+06    1.18421e+06   -4.67624e+06   -4.25454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13358e+02   -2.11141e+02    1.70168e+01    5.17861e-06

           Step           Time
       23825000    47650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18059e+04    6.04208e+04    4.09197e+04    3.49321e+03   -9.55552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82568e+04    3.77053e+05    9.52872e+05   -5.81885e+04   -7.31334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11493e+04   -5.86512e+06    1.18127e+06   -4.68384e+06   -4.25444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12580e+02   -2.11305e+02    8.57299e+01    5.19728e-06

           Step           Time
       23830000    47660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14813e+04    6.02676e+04    4.11454e+04    3.71649e+03   -9.71672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82801e+04    3.77664e+05    9.44128e+05   -5.80858e+04   -7.29965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08830e+04   -5.85989e+06    1.18118e+06   -4.67871e+06   -4.25438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.10561e+02   -8.54066e+01    5.12816e-06

           Step           Time
       23835000    47670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19011e+04    6.01744e+04    4.10983e+04    3.73794e+03   -9.50245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81222e+04    3.77947e+05    9.42401e+05   -5.81188e+04   -7.29675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09261e+04   -5.85806e+06    1.18081e+06   -4.67725e+06   -4.25431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12458e+02   -2.10799e+02   -3.97804e+01    5.16084e-06

           Step           Time
       23840000    47680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17875e+04    6.03852e+04    4.13252e+04    3.71098e+03   -9.58986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83702e+04    3.77909e+05    9.47284e+05   -5.81321e+04   -7.30043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09816e+04   -5.85640e+06    1.18211e+06   -4.67429e+06   -4.25414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12802e+02   -2.10896e+02    2.59411e+01    5.11814e-06

           Step           Time
       23845000    47690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18010e+04    6.06141e+04    4.13053e+04    3.63284e+03   -9.45813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81569e+04    3.78025e+05    9.49643e+05   -5.81006e+04   -7.30632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12607e+04   -5.85944e+06    1.18315e+06   -4.67629e+06   -4.25408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13075e+02   -2.10668e+02    7.52243e+00    5.06269e-06

           Step           Time
       23850000    47700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12649e+04    6.04335e+04    4.09383e+04    3.61684e+03   -9.69282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82713e+04    3.77464e+05    9.41760e+05   -5.81069e+04   -7.29641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08182e+04   -5.85964e+06    1.18167e+06   -4.67796e+06   -4.25408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12686e+02   -2.10713e+02   -6.27394e+01    5.11809e-06

           Step           Time
       23855000    47710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17764e+04    5.91055e+04    4.12375e+04    3.86978e+03   -9.85563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83282e+04    3.77775e+05    9.51343e+05   -5.81694e+04   -7.31162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11618e+04   -5.86505e+06    1.17862e+06   -4.68643e+06   -4.25395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11878e+02   -2.11167e+02    2.03518e+01    5.11167e-06

           Step           Time
       23860000    47720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19758e+04    6.05860e+04    4.09634e+04    3.65184e+03   -9.43545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84684e+04    3.78524e+05    9.48043e+05   -5.81639e+04   -7.30708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08461e+04   -5.86162e+06    1.18384e+06   -4.67777e+06   -4.25387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13260e+02   -2.11127e+02    2.22816e+01    5.15974e-06

           Step           Time
       23865000    47730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16289e+04    6.09701e+04    4.11588e+04    3.69786e+03   -9.61824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83905e+04    3.77447e+05    9.42504e+05   -5.80804e+04   -7.29491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11107e+04   -5.85570e+06    1.18252e+06   -4.67318e+06   -4.25373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.10522e+02   -2.86761e+01    5.14531e-06

           Step           Time
       23870000    47740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14371e+04    6.00090e+04    4.11584e+04    3.77902e+03   -9.53307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82311e+04    3.77632e+05    9.47021e+05   -5.81366e+04   -7.30431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07012e+04   -5.86201e+06    1.18116e+06   -4.68085e+06   -4.25368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12549e+02   -2.10929e+02   -2.80152e+01    5.03284e-06

           Step           Time
       23875000    47750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19842e+04    6.06977e+04    4.13741e+04    3.71606e+03   -9.46102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82301e+04    3.76192e+05    9.49290e+05   -5.81872e+04   -7.30615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09262e+04   -5.86139e+06    1.17975e+06   -4.68164e+06   -4.25357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12176e+02   -2.11295e+02    3.09775e+01    5.13156e-06

           Step           Time
       23880000    47760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20501e+04    5.99364e+04    4.10396e+04    3.81663e+03   -9.45651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83574e+04    3.77309e+05    9.46512e+05   -5.81107e+04   -7.29827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11684e+04   -5.85564e+06    1.18716e+06   -4.66848e+06   -4.25354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14137e+02   -2.10741e+02   -5.14415e+00    5.15157e-06

           Step           Time
       23885000    47770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20300e+04    5.94590e+04    4.10719e+04    3.59157e+03   -9.55194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84281e+04    3.77492e+05    9.45633e+05   -5.81791e+04   -7.30515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11782e+04   -5.86400e+06    1.18023e+06   -4.68377e+06   -4.25337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12303e+02   -2.11237e+02   -3.06943e+01    5.16289e-06

           Step           Time
       23890000    47780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20353e+04    6.01054e+04    4.12410e+04    3.61964e+03   -9.58483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83061e+04    3.76964e+05    9.46998e+05   -5.81394e+04   -7.30362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08728e+04   -5.86120e+06    1.18349e+06   -4.67771e+06   -4.25336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.10949e+02   -1.27670e+01    5.13931e-06

           Step           Time
       23895000    47790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13947e+04    6.02806e+04    4.12488e+04    3.71102e+03   -9.71115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82207e+04    3.77979e+05    9.49858e+05   -5.81982e+04   -7.30711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15227e+04   -5.86080e+06    1.18180e+06   -4.67901e+06   -4.25319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.11376e+02    2.12756e+01    5.04535e-06

           Step           Time
       23900000    47800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19601e+04    5.99179e+04    4.12594e+04    3.53970e+03   -9.58748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80242e+04    3.77115e+05    9.50023e+05   -5.82170e+04   -7.30868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07398e+04   -5.86390e+06    1.17842e+06   -4.68548e+06   -4.25308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11824e+02   -2.11511e+02    6.65645e+00    5.10589e-06

           Step           Time
       23905000    47810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14656e+04    6.00108e+04    4.08810e+04    3.69186e+03   -9.42814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83717e+04    3.77746e+05    9.44613e+05   -5.81721e+04   -7.30129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09477e+04   -5.86117e+06    1.17815e+06   -4.68301e+06   -4.25302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11754e+02   -2.11186e+02   -1.45908e+01    5.09236e-06

           Step           Time
       23910000    47820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17398e+04    6.02764e+04    4.12824e+04    3.62581e+03   -9.56902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82960e+04    3.76772e+05    9.49124e+05   -5.80698e+04   -7.30779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10887e+04   -5.86323e+06    1.18088e+06   -4.68234e+06   -4.25291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12477e+02   -2.10445e+02   -2.05612e+01    5.21380e-06

           Step           Time
       23915000    47830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15043e+04    6.00669e+04    4.13098e+04    3.74816e+03   -9.73476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82631e+04    3.77473e+05    9.43452e+05   -5.81877e+04   -7.30371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10253e+04   -5.86479e+06    1.18239e+06   -4.68240e+06   -4.25280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12875e+02   -2.11299e+02   -5.89810e+01    5.17405e-06

           Step           Time
       23920000    47840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15314e+04    6.02463e+04    4.07702e+04    3.73214e+03   -9.52482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82322e+04    3.77685e+05    9.50681e+05   -5.81391e+04   -7.31216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07682e+04   -5.86618e+06    1.18427e+06   -4.68190e+06   -4.25272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.10947e+02    2.45644e+01    5.20738e-06

           Step           Time
       23925000    47850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16553e+04    5.96759e+04    4.10169e+04    3.67621e+03   -9.53031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83293e+04    3.77135e+05    9.52029e+05   -5.81631e+04   -7.31289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11897e+04   -5.86587e+06    1.18298e+06   -4.68289e+06   -4.25263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.11121e+02    3.43307e+01    5.08573e-06

           Step           Time
       23930000    47860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20425e+04    6.00737e+04    4.07934e+04    3.63688e+03   -9.51012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84584e+04    3.77816e+05    9.49929e+05   -5.82060e+04   -7.30984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10813e+04   -5.86372e+06    1.18109e+06   -4.68263e+06   -4.25244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12532e+02   -2.11432e+02    4.37338e+01    5.10680e-06

           Step           Time
       23935000    47870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15088e+04    5.95716e+04    4.13402e+04    3.59458e+03   -9.59228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82183e+04    3.78065e+05    9.50179e+05   -5.82040e+04   -7.31011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11637e+04   -5.86427e+06    1.18207e+06   -4.68220e+06   -4.25249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.11417e+02    4.34137e+01    5.13761e-06

           Step           Time
       23940000    47880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16583e+04    5.96560e+04    4.10949e+04    3.60101e+03   -9.68613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81743e+04    3.78686e+05    9.50839e+05   -5.81628e+04   -7.31252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09286e+04   -5.86573e+06    1.18095e+06   -4.68478e+06   -4.25231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12494e+02   -2.11119e+02    3.91313e+01    5.15933e-06

           Step           Time
       23945000    47890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18632e+04    6.05043e+04    4.09903e+04    3.54341e+03   -9.60621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80923e+04    3.77894e+05    9.45472e+05   -5.81038e+04   -7.30210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08555e+04   -5.86059e+06    1.18479e+06   -4.67580e+06   -4.25227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13509e+02   -2.10691e+02   -2.37735e+01    5.19195e-06

           Step           Time
       23950000    47900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18953e+04    6.03838e+04    4.10504e+04    3.78989e+03   -9.59297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79957e+04    3.77341e+05    9.46508e+05   -5.81264e+04   -7.30187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10415e+04   -5.85959e+06    1.18299e+06   -4.67659e+06   -4.25216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.10855e+02   -6.19327e+01    5.10396e-06

           Step           Time
       23955000    47910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18632e+04    6.04345e+04    4.11743e+04    3.70319e+03   -9.61072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79425e+04    3.77056e+05    9.49467e+05   -5.81525e+04   -7.30652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12583e+04   -5.86139e+06    1.18192e+06   -4.67947e+06   -4.25209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12751e+02   -2.11044e+02   -1.01862e+01    5.05272e-06

           Step           Time
       23960000    47920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18909e+04    6.03743e+04    4.11218e+04    3.55610e+03   -9.46789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83659e+04    3.77099e+05    9.46999e+05   -5.81706e+04   -7.30472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13341e+04   -5.86161e+06    1.18544e+06   -4.67618e+06   -4.25197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13681e+02   -2.11175e+02   -1.19535e+01    5.11680e-06

           Step           Time
       23965000    47930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17197e+04    5.95414e+04    4.11427e+04    3.64873e+03   -9.65427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83547e+04    3.77698e+05    9.49552e+05   -5.81912e+04   -7.30920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14502e+04   -5.86394e+06    1.18001e+06   -4.68393e+06   -4.25183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12246e+02   -2.11325e+02   -6.16460e+00    5.10212e-06

           Step           Time
       23970000    47940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16474e+04    6.00673e+04    4.10726e+04    3.69798e+03   -9.54024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82527e+04    3.78852e+05    9.44099e+05   -5.80587e+04   -7.30155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12032e+04   -5.86026e+06    1.18459e+06   -4.67567e+06   -4.25188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13458e+02   -2.10364e+02   -3.72896e+01    5.20979e-06

Writing checkpoint, step 23973400 at Wed Sep 11 10:35:34 2024


           Step           Time
       23975000    47950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18117e+04    6.01536e+04    4.08029e+04    3.68673e+03   -9.58845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82146e+04    3.78328e+05    9.50367e+05   -5.80924e+04   -7.30321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10274e+04   -5.85650e+06    1.18310e+06   -4.67339e+06   -4.25168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13063e+02   -2.10608e+02   -3.67204e+00    5.06750e-06

           Step           Time
       23980000    47960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14838e+04    6.03724e+04    4.10736e+04    3.74473e+03   -9.41622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83478e+04    3.79057e+05    9.48118e+05   -5.81135e+04   -7.30734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13080e+04   -5.86137e+06    1.18298e+06   -4.67839e+06   -4.25153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.10761e+02   -1.52910e+01    5.09419e-06

           Step           Time
       23985000    47970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13319e+04    5.98402e+04    4.11611e+04    3.64356e+03   -9.31034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84327e+04    3.78713e+05    9.50064e+05   -5.82038e+04   -7.30580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12208e+04   -5.85891e+06    1.18357e+06   -4.67534e+06   -4.25154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.11416e+02    8.10454e+01    5.06820e-06

           Step           Time
       23990000    47980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13691e+04    6.00220e+04    4.08968e+04    3.57331e+03   -9.45610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84709e+04    3.78089e+05    9.50107e+05   -5.80765e+04   -7.31366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05801e+04   -5.86809e+06    1.18293e+06   -4.68516e+06   -4.25135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13018e+02   -2.10493e+02    3.68777e+01    5.11472e-06

           Step           Time
       23995000    47990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13738e+04    5.99301e+04    4.12650e+04    3.69908e+03   -9.48035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81313e+04    3.78034e+05    9.42642e+05   -5.81626e+04   -7.29787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12158e+04   -5.85923e+06    1.18348e+06   -4.67575e+06   -4.25134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.11117e+02   -5.39939e+01    5.12220e-06

           Step           Time
       24000000    48000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14003e+04    5.97902e+04    4.11415e+04    3.62051e+03   -9.47267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83742e+04    3.77556e+05    9.43141e+05   -5.81365e+04   -7.29891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11227e+04   -5.86037e+06    1.18246e+06   -4.67792e+06   -4.25126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12892e+02   -2.10928e+02   -2.80957e+01    5.19522e-06

           Step           Time
       24005000    48010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14533e+04    5.99207e+04    4.11949e+04    3.58687e+03   -9.61071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84415e+04    3.77990e+05    9.45846e+05   -5.80905e+04   -7.29984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11451e+04   -5.85796e+06    1.18502e+06   -4.67294e+06   -4.25115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13570e+02   -2.10594e+02    2.55554e+01    5.14052e-06

           Step           Time
       24010000    48020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.08394e+04    5.98979e+04    4.14079e+04    3.72517e+03   -9.50003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84893e+04    3.78223e+05    9.47773e+05   -5.82026e+04   -7.30448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11133e+04   -5.86072e+06    1.18595e+06   -4.67476e+06   -4.25107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13818e+02   -2.11407e+02    5.49398e+01    5.15618e-06

           Step           Time
       24015000    48030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16447e+04    5.90905e+04    4.11248e+04    3.60338e+03   -9.62673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82419e+04    3.77946e+05    9.47275e+05   -5.81812e+04   -7.31184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12461e+04   -5.86948e+06    1.18051e+06   -4.68896e+06   -4.25095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12378e+02   -2.11252e+02   -5.70803e+01    5.14764e-06

           Step           Time
       24020000    48040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15559e+04    5.99297e+04    4.08823e+04    3.74664e+03   -9.41453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84331e+04    3.77762e+05    9.46529e+05   -5.80986e+04   -7.30053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13172e+04   -5.85789e+06    1.18471e+06   -4.67317e+06   -4.25079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13490e+02   -2.10654e+02    2.00015e+01    5.13069e-06

           Step           Time
       24025000    48050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15581e+04    6.04232e+04    4.11756e+04    3.59600e+03   -9.60958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81394e+04    3.77533e+05    9.48640e+05   -5.81501e+04   -7.30679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10732e+04   -5.86241e+06    1.18589e+06   -4.67653e+06   -4.25072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13801e+02   -2.11027e+02   -1.11843e+01    5.10775e-06

           Step           Time
       24030000    48060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18335e+04    6.00728e+04    4.09758e+04    3.62728e+03   -9.75951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83249e+04    3.77928e+05    9.47568e+05   -5.81816e+04   -7.30573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14595e+04   -5.86189e+06    1.18149e+06   -4.68039e+06   -4.25062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.11255e+02   -4.28678e+00    5.09471e-06

           Step           Time
       24035000    48070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19151e+04    5.98010e+04    4.10155e+04    3.62183e+03   -9.45430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81262e+04    3.78318e+05    9.45093e+05   -5.82411e+04   -7.30334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10737e+04   -5.86207e+06    1.18470e+06   -4.67737e+06   -4.25050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.11687e+02   -9.41501e+00    5.06513e-06

           Step           Time
       24040000    48080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15455e+04    5.95864e+04    4.10119e+04    3.56301e+03   -9.20627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82056e+04    3.78682e+05    9.49328e+05   -5.81751e+04   -7.30975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08957e+04   -5.86432e+06    1.18313e+06   -4.68119e+06   -4.25045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.11208e+02    5.49244e+00    5.15745e-06

           Step           Time
       24045000    48090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18973e+04    5.98699e+04    4.15426e+04    3.80252e+03   -9.46071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84015e+04    3.77898e+05    9.46911e+05   -5.81688e+04   -7.30504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11448e+04   -5.86120e+06    1.18188e+06   -4.67932e+06   -4.25033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.11162e+02   -6.63961e-02    5.11241e-06

           Step           Time
       24050000    48100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16137e+04    5.99114e+04    4.10500e+04    3.78280e+03   -9.32147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82766e+04    3.76951e+05    9.47701e+05   -5.81352e+04   -7.30458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09736e+04   -5.86178e+06    1.17949e+06   -4.68229e+06   -4.25026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12107e+02   -2.10919e+02   -2.83187e+00    5.24494e-06

           Step           Time
       24055000    48110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14282e+04    6.03301e+04    4.10534e+04    3.76456e+03   -9.42923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84818e+04    3.77590e+05    9.48054e+05   -5.81704e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12220e+04   -5.86146e+06    1.18433e+06   -4.67713e+06   -4.25017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13389e+02   -2.11174e+02    4.05146e+01    5.13634e-06

           Step           Time
       24060000    48120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15832e+04    6.04393e+04    4.09200e+04    3.62397e+03   -9.46938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84773e+04    3.78126e+05    9.46285e+05   -5.81464e+04   -7.30210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10321e+04   -5.85923e+06    1.18445e+06   -4.67478e+06   -4.25014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13421e+02   -2.11000e+02    4.08779e+01    5.11465e-06

           Step           Time
       24065000    48130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12914e+04    5.98013e+04    4.10572e+04    3.62643e+03   -9.51753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82459e+04    3.78244e+05    9.44199e+05   -5.80564e+04   -7.29749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11193e+04   -5.85748e+06    1.18238e+06   -4.67509e+06   -4.25004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.10348e+02   -3.48945e+01    5.14180e-06

           Step           Time
       24070000    48140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15414e+04    5.97853e+04    4.10436e+04    3.69026e+03   -9.46444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84306e+04    3.78602e+05    9.41153e+05   -5.81350e+04   -7.29652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12715e+04   -5.85860e+06    1.18035e+06   -4.67825e+06   -4.24993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12334e+02   -2.10917e+02   -3.67414e+01    5.27679e-06

           Step           Time
       24075000    48150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17626e+04    6.01879e+04    4.11437e+04    3.81315e+03   -9.84195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80046e+04    3.77348e+05    9.51928e+05   -5.81520e+04   -7.31145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10181e+04   -5.86424e+06    1.18311e+06   -4.68112e+06   -4.24984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13067e+02   -2.11040e+02    2.84071e+01    5.15641e-06

           Step           Time
       24080000    48160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20511e+04    5.95156e+04    4.12922e+04    3.77292e+03   -9.76398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83168e+04    3.78102e+05    9.47877e+05   -5.81749e+04   -7.30782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07735e+04   -5.86406e+06    1.18100e+06   -4.68306e+06   -4.24968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12507e+02   -2.11206e+02   -5.19855e+00    5.14977e-06

           Step           Time
       24085000    48170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14965e+04    5.94472e+04    4.11971e+04    3.68558e+03   -9.43633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82400e+04    3.77707e+05    9.49665e+05   -5.81341e+04   -7.30671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11269e+04   -5.86172e+06    1.18187e+06   -4.67985e+06   -4.24970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12737e+02   -2.10910e+02   -4.68135e+00    5.23575e-06

           Step           Time
       24090000    48180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16376e+04    6.00002e+04    4.12972e+04    3.55509e+03   -9.36897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80894e+04    3.77281e+05    9.45963e+05   -5.81564e+04   -7.30514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06729e+04   -5.86417e+06    1.18028e+06   -4.68389e+06   -4.24957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12318e+02   -2.11072e+02   -3.48307e+01    5.18504e-06

           Step           Time
       24095000    48190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14047e+04    6.04502e+04    4.06877e+04    3.40326e+03   -9.46907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84369e+04    3.77342e+05    9.48102e+05   -5.81976e+04   -7.30372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11296e+04   -5.86043e+06    1.18423e+06   -4.67620e+06   -4.24948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13362e+02   -2.11371e+02    2.83006e+01    5.15443e-06

           Step           Time
       24100000    48200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16314e+04    6.04419e+04    4.10571e+04    3.65097e+03   -9.45109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83324e+04    3.76946e+05    9.50789e+05   -5.81537e+04   -7.30897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09779e+04   -5.86274e+06    1.18475e+06   -4.67799e+06   -4.24944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13500e+02   -2.11052e+02    1.21415e+01    5.11526e-06

           Step           Time
       24105000    48210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16088e+04    6.01704e+04    4.10925e+04    3.58898e+03   -9.54563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82124e+04    3.77169e+05    9.49011e+05   -5.81672e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12491e+04   -5.86140e+06    1.18083e+06   -4.68057e+06   -4.24930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12463e+02   -2.11151e+02    3.70309e+01    5.15580e-06

           Step           Time
       24110000    48220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16924e+04    5.96703e+04    4.11870e+04    3.82000e+03   -9.48933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82046e+04    3.77900e+05    9.46890e+05   -5.81168e+04   -7.30081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11496e+04   -5.85791e+06    1.18251e+06   -4.67540e+06   -4.24926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.10785e+02   -3.11808e+01    5.16946e-06

           Step           Time
       24115000    48230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15284e+04    6.06898e+04    4.12019e+04    3.65337e+03   -9.53442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82320e+04    3.77354e+05    9.48198e+05   -5.82369e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07059e+04   -5.86152e+06    1.18232e+06   -4.67921e+06   -4.24911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12856e+02   -2.11656e+02    2.62379e+01    5.10990e-06

           Step           Time
       24120000    48240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18420e+04    6.02783e+04    4.10996e+04    3.81519e+03   -9.48410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83545e+04    3.77423e+05    9.49441e+05   -5.81426e+04   -7.30692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10376e+04   -5.86125e+06    1.18020e+06   -4.68106e+06   -4.24907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12295e+02   -2.10972e+02    2.20418e+01    5.13273e-06

           Step           Time
       24125000    48250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15321e+04    5.99853e+04    4.11011e+04    3.61209e+03   -9.60230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84746e+04    3.77567e+05    9.49347e+05   -5.81294e+04   -7.30513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12885e+04   -5.85995e+06    1.17949e+06   -4.68046e+06   -4.24892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12109e+02   -2.10876e+02    5.30560e+01    5.08590e-06

           Step           Time
       24130000    48260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18346e+04    6.07603e+04    4.11964e+04    3.71371e+03   -9.63498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81275e+04    3.76836e+05    9.47515e+05   -5.81319e+04   -7.30306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11467e+04   -5.85969e+06    1.18271e+06   -4.67698e+06   -4.24890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12961e+02   -2.10894e+02   -2.72882e+00    5.13820e-06

           Step           Time
       24135000    48270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20111e+04    5.98419e+04    4.14372e+04    3.60791e+03   -9.64647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83222e+04    3.78297e+05    9.45294e+05   -5.80836e+04   -7.30051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10999e+04   -5.85833e+06    1.18407e+06   -4.67426e+06   -4.24874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13320e+02   -2.10545e+02   -9.37902e+00    5.21510e-06

           Step           Time
       24140000    48280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20853e+04    5.90108e+04    4.09050e+04    3.76094e+03   -9.52941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82779e+04    3.78594e+05    9.51714e+05   -5.81335e+04   -7.30879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11009e+04   -5.86100e+06    1.18237e+06   -4.67863e+06   -4.24866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.10906e+02    2.88892e+01    5.15707e-06

Writing checkpoint, step 24141800 at Wed Sep 11 10:50:34 2024


           Step           Time
       24145000    48290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18940e+04    6.03002e+04    4.08834e+04    3.75973e+03   -9.63312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82014e+04    3.77692e+05    9.53827e+05   -5.81310e+04   -7.31220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08546e+04   -5.86255e+06    1.18314e+06   -4.67941e+06   -4.24856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.10888e+02    2.42677e+01    5.10950e-06

           Step           Time
       24150000    48300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21803e+04    6.03015e+04    4.09803e+04    3.71197e+03   -9.55173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81848e+04    3.77818e+05    9.46888e+05   -5.80943e+04   -7.30100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09889e+04   -5.85759e+06    1.17984e+06   -4.67775e+06   -4.24845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12201e+02   -2.10622e+02   -1.01877e+01    5.12512e-06

           Step           Time
       24155000    48310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14703e+04    6.06926e+04    4.09281e+04    3.49081e+03   -9.58484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83777e+04    3.78686e+05    9.47463e+05   -5.80966e+04   -7.30395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14811e+04   -5.85905e+06    1.18414e+06   -4.67490e+06   -4.24827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13339e+02   -2.10639e+02    2.97562e+01    5.16855e-06

           Step           Time
       24160000    48320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19276e+04    6.07402e+04    4.09275e+04    3.76326e+03   -9.69869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79188e+04    3.78486e+05    9.42918e+05   -5.82111e+04   -7.29766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12707e+04   -5.85761e+06    1.18242e+06   -4.67520e+06   -4.24824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12882e+02   -2.11469e+02   -3.88499e+01    5.23950e-06

           Step           Time
       24165000    48330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14129e+04    6.02782e+04    4.11625e+04    3.67073e+03   -9.28175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83357e+04    3.78843e+05    9.49995e+05   -5.81570e+04   -7.30784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09825e+04   -5.86059e+06    1.18230e+06   -4.67829e+06   -4.24809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12852e+02   -2.11076e+02    6.52418e+01    5.09936e-06

           Step           Time
       24170000    48340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17006e+04    5.99463e+04    4.10699e+04    3.79376e+03   -9.62988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82324e+04    3.78874e+05    9.48729e+05   -5.80742e+04   -7.30547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12431e+04   -5.85959e+06    1.18363e+06   -4.67595e+06   -4.24796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13204e+02   -2.10477e+02    6.47793e+00    5.15372e-06

           Step           Time
       24175000    48350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17148e+04    6.01524e+04    4.11141e+04    3.72866e+03   -9.54905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82141e+04    3.77730e+05    9.48591e+05   -5.81775e+04   -7.30730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11165e+04   -5.86266e+06    1.18012e+06   -4.68254e+06   -4.24797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12275e+02   -2.11225e+02    1.86019e+01    5.14444e-06

           Step           Time
       24180000    48360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14490e+04    6.01485e+04    4.11336e+04    3.57788e+03   -9.28818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83511e+04    3.78008e+05    9.48413e+05   -5.82231e+04   -7.31360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07783e+04   -5.86925e+06    1.18285e+06   -4.68640e+06   -4.24788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12997e+02   -2.11556e+02   -4.96712e+00    5.16576e-06

           Step           Time
       24185000    48370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19023e+04    6.08745e+04    4.09629e+04    3.65386e+03   -9.64698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82352e+04    3.78080e+05    9.48054e+05   -5.81045e+04   -7.30445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13373e+04   -5.85910e+06    1.18558e+06   -4.67352e+06   -4.24771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13719e+02   -2.10696e+02   -7.41797e+00    5.12890e-06

           Step           Time
       24190000    48380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15476e+04    6.06411e+04    4.12333e+04    3.86641e+03   -9.67026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81944e+04    3.78178e+05    9.46689e+05   -5.81296e+04   -7.29907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11365e+04   -5.85538e+06    1.18305e+06   -4.67233e+06   -4.24761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.10878e+02    8.58319e+00    5.15293e-06

           Step           Time
       24195000    48390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14811e+04    6.02822e+04    4.10091e+04    3.80228e+03   -9.50240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82204e+04    3.78009e+05    9.51717e+05   -5.82140e+04   -7.30823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10126e+04   -5.86041e+06    1.18419e+06   -4.67622e+06   -4.24753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13351e+02   -2.11490e+02    9.73255e+01    5.21325e-06

           Step           Time
       24200000    48400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15022e+04    6.00188e+04    4.11290e+04    3.66138e+03   -9.50247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84998e+04    3.78248e+05    9.46897e+05   -5.81441e+04   -7.30352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12017e+04   -5.86001e+06    1.18264e+06   -4.67737e+06   -4.24740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.10983e+02    3.12701e+01    5.08252e-06

           Step           Time
       24205000    48410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14349e+04    6.04184e+04    4.09675e+04    3.57575e+03   -9.62247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81167e+04    3.77447e+05    9.53984e+05   -5.81192e+04   -7.31578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10976e+04   -5.86648e+06    1.18291e+06   -4.68357e+06   -4.24733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13012e+02   -2.10802e+02    3.35825e+01    5.12217e-06

           Step           Time
       24210000    48420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18524e+04    6.08723e+04    4.08712e+04    3.64197e+03   -9.53594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81893e+04    3.77627e+05    9.47964e+05   -5.81230e+04   -7.30562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11457e+04   -5.86111e+06    1.18317e+06   -4.67795e+06   -4.24725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13081e+02   -2.10830e+02   -1.05299e+01    5.17138e-06

           Step           Time
       24215000    48430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14484e+04    6.00430e+04    4.07529e+04    3.53765e+03   -9.49937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81325e+04    3.78325e+05    9.45642e+05   -5.81554e+04   -7.30216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09866e+04   -5.86094e+06    1.18202e+06   -4.67892e+06   -4.24715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.11065e+02   -9.48518e-02    5.18939e-06

           Step           Time
       24220000    48440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12902e+04    6.04894e+04    4.13033e+04    3.71049e+03   -9.46167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83119e+04    3.77922e+05    9.42187e+05   -5.81455e+04   -7.29595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11122e+04   -5.85724e+06    1.18554e+06   -4.67170e+06   -4.24712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13708e+02   -2.10993e+02   -3.03926e+00    5.17367e-06

           Step           Time
       24225000    48450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14122e+04    6.00806e+04    4.09801e+04    3.72766e+03   -9.52763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84741e+04    3.78071e+05    9.45062e+05   -5.81089e+04   -7.30542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12746e+04   -5.86397e+06    1.18093e+06   -4.68304e+06   -4.24694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12488e+02   -2.10728e+02   -6.74362e+01    5.30172e-06

           Step           Time
       24230000    48460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18057e+04    5.98339e+04    4.08255e+04    3.61645e+03   -9.56188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81821e+04    3.77929e+05    9.48250e+05   -5.81320e+04   -7.30369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13142e+04   -5.85962e+06    1.18180e+06   -4.67783e+06   -4.24690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.10895e+02   -1.10331e+01    5.21513e-06

           Step           Time
       24235000    48470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18811e+04    6.01185e+04    4.09167e+04    3.76786e+03   -9.33010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81987e+04    3.78175e+05    9.49507e+05   -5.81651e+04   -7.30647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10663e+04   -5.86034e+06    1.18537e+06   -4.67497e+06   -4.24676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13663e+02   -2.11135e+02    4.83450e+01    5.09128e-06

           Step           Time
       24240000    48480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15025e+04    5.99793e+04    4.09943e+04    3.63817e+03   -9.66215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83818e+04    3.77474e+05    9.45305e+05   -5.80903e+04   -7.30297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08766e+04   -5.86257e+06    1.17760e+06   -4.68497e+06   -4.24673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11608e+02   -2.10593e+02   -4.27209e+01    5.16026e-06

           Step           Time
       24245000    48490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18626e+04    6.04921e+04    4.13188e+04    3.68106e+03   -9.27043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78963e+04    3.77468e+05    9.45666e+05   -5.80611e+04   -7.30114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14007e+04   -5.85869e+06    1.18425e+06   -4.67444e+06   -4.24661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13367e+02   -2.10381e+02   -7.61213e+01    5.12274e-06

           Step           Time
       24250000    48500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17974e+04    5.97038e+04    4.10446e+04    3.71538e+03   -9.46486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83736e+04    3.77243e+05    9.46616e+05   -5.82265e+04   -7.30601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06050e+04   -5.86460e+06    1.18138e+06   -4.68322e+06   -4.24652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12609e+02   -2.11580e+02    2.21638e+00    5.10405e-06

           Step           Time
       24255000    48510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15126e+04    6.01395e+04    4.12416e+04    3.61778e+03   -9.46226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82231e+04    3.78084e+05    9.48253e+05   -5.81877e+04   -7.30868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10400e+04   -5.86422e+06    1.18522e+06   -4.67900e+06   -4.24644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13624e+02   -2.11299e+02   -1.28315e+01    5.12588e-06

           Step           Time
       24260000    48520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17547e+04    5.92818e+04    4.08828e+04    3.62161e+03   -9.30690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83687e+04    3.77624e+05    9.52737e+05   -5.81699e+04   -7.31255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10445e+04   -5.86471e+06    1.18124e+06   -4.68347e+06   -4.24639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12572e+02   -2.11170e+02    4.73478e+01    5.15837e-06

           Step           Time
       24265000    48530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16843e+04    5.98109e+04    4.10392e+04    3.49601e+03   -9.41291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81457e+04    3.77713e+05    9.44405e+05   -5.81859e+04   -7.30279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10609e+04   -5.86303e+06    1.17866e+06   -4.68438e+06   -4.24623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11887e+02   -2.11286e+02   -3.45958e+01    5.15511e-06

           Step           Time
       24270000    48540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12974e+04    6.04593e+04    4.09879e+04    3.66326e+03   -9.55819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83889e+04    3.78238e+05    9.48837e+05   -5.81651e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12218e+04   -5.85995e+06    1.17990e+06   -4.68005e+06   -4.24610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12216e+02   -2.11135e+02    4.42074e+01    5.11440e-06

           Step           Time
       24275000    48550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14946e+04    6.02385e+04    4.11579e+04    3.72838e+03   -9.51838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82640e+04    3.78466e+05    9.49721e+05   -5.81836e+04   -7.30717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08354e+04   -5.86096e+06    1.18299e+06   -4.67797e+06   -4.24603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.11270e+02    2.18653e+01    5.18837e-06

           Step           Time
       24280000    48560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11755e+04    6.06420e+04    4.10856e+04    3.57153e+03   -9.62029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82432e+04    3.77709e+05    9.47717e+05   -5.81504e+04   -7.30527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10043e+04   -5.86190e+06    1.18286e+06   -4.67904e+06   -4.24598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12999e+02   -2.11029e+02    1.71950e+01    5.11442e-06

           Step           Time
       24285000    48570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18365e+04    6.00703e+04    4.11468e+04    3.70453e+03   -9.62217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80841e+04    3.76561e+05    9.50823e+05   -5.80990e+04   -7.30777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09426e+04   -5.86232e+06    1.18287e+06   -4.67945e+06   -4.24586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.10656e+02   -2.10455e+00    5.14112e-06

           Step           Time
       24290000    48580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16379e+04    6.02096e+04    4.10430e+04    3.78469e+03   -9.66821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81193e+04    3.78023e+05    9.50964e+05   -5.81085e+04   -7.30809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13898e+04   -5.86070e+06    1.18491e+06   -4.67578e+06   -4.24579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13543e+02   -2.10725e+02   -5.30317e+00    5.17674e-06

           Step           Time
       24295000    48590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14199e+04    6.01129e+04    4.09627e+04    3.72867e+03   -9.44381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83842e+04    3.77920e+05    9.47712e+05   -5.80647e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12306e+04   -5.86122e+06    1.18177e+06   -4.67945e+06   -4.24573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12711e+02   -2.10408e+02   -3.28522e+01    5.10644e-06

           Step           Time
       24300000    48600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16963e+04    6.00631e+04    4.09410e+04    3.51972e+03   -9.36569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84181e+04    3.77215e+05    9.52614e+05   -5.82165e+04   -7.31161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10455e+04   -5.86368e+06    1.18170e+06   -4.68198e+06   -4.24559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.11508e+02    5.74912e+01    5.17765e-06

           Step           Time
       24305000    48610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16910e+04    5.98634e+04    4.13693e+04    3.72525e+03   -9.52656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84311e+04    3.77299e+05    9.45364e+05   -5.81366e+04   -7.30134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10396e+04   -5.86022e+06    1.18495e+06   -4.67528e+06   -4.24554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13552e+02   -2.10928e+02   -1.55415e+01    5.15513e-06

Writing checkpoint, step 24308200 at Wed Sep 11 11:05:34 2024


           Step           Time
       24310000    48620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16293e+04    6.00175e+04    4.10971e+04    3.70661e+03   -9.40116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83588e+04    3.78105e+05    9.47289e+05   -5.80849e+04   -7.30325e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08865e+04   -5.85965e+06    1.18318e+06   -4.67647e+06   -4.24544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13085e+02   -2.10554e+02    7.32949e+00    5.14823e-06

           Step           Time
       24315000    48630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12202e+04    6.06841e+04    4.10196e+04    3.73431e+03   -9.55259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82423e+04    3.77938e+05    9.46409e+05   -5.81667e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13241e+04   -5.86011e+06    1.18160e+06   -4.67850e+06   -4.24540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12667e+02   -2.11147e+02    1.98538e+01    5.10761e-06

           Step           Time
       24320000    48640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13934e+04    6.00699e+04    4.09659e+04    3.62361e+03   -9.53739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81415e+04    3.77304e+05    9.44883e+05   -5.81696e+04   -7.30670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09193e+04   -5.86711e+06    1.18095e+06   -4.68616e+06   -4.24535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12494e+02   -2.11168e+02   -3.57432e+01    5.13080e-06

           Step           Time
       24325000    48650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17063e+04    6.00174e+04    4.10250e+04    3.56036e+03   -9.57909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82741e+04    3.77866e+05    9.47062e+05   -5.81662e+04   -7.30255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11059e+04   -5.85968e+06    1.18248e+06   -4.67720e+06   -4.24523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.11143e+02   -3.19142e+01    5.15444e-06

           Step           Time
       24330000    48660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15495e+04    5.97663e+04    4.12845e+04    3.45261e+03   -9.54176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83063e+04    3.77976e+05    9.49184e+05   -5.81737e+04   -7.30742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11774e+04   -5.86244e+06    1.18689e+06   -4.67555e+06   -4.24519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14066e+02   -2.11198e+02    3.29817e+01    5.05022e-06

           Step           Time
       24335000    48670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18892e+04    6.02679e+04    4.09809e+04    3.55931e+03   -9.33815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81042e+04    3.77863e+05    9.47117e+05   -5.81581e+04   -7.30101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08125e+04   -5.85792e+06    1.18414e+06   -4.67378e+06   -4.24508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13338e+02   -2.11084e+02   -2.21182e+01    5.22160e-06

           Step           Time
       24340000    48680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19669e+04    5.98375e+04    4.10754e+04    3.71025e+03   -9.45911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83908e+04    3.78050e+05    9.44675e+05   -5.81190e+04   -7.30342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09586e+04   -5.86233e+06    1.18513e+06   -4.67720e+06   -4.24492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13601e+02   -2.10801e+02   -2.05484e+01    5.16036e-06

           Step           Time
       24345000    48690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16176e+04    6.03559e+04    4.09798e+04    3.74211e+03   -9.42340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81785e+04    3.78510e+05    9.49480e+05   -5.81585e+04   -7.30673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11081e+04   -5.86034e+06    1.18292e+06   -4.67743e+06   -4.24484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13015e+02   -2.11087e+02    4.39687e+01    5.11518e-06

           Step           Time
       24350000    48700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21452e+04    5.93542e+04    4.08325e+04    3.71816e+03   -9.44210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82580e+04    3.78543e+05    9.48258e+05   -5.80785e+04   -7.30831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10405e+04   -5.86368e+06    1.18302e+06   -4.68066e+06   -4.24474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.10508e+02   -1.20024e+01    5.07755e-06

           Step           Time
       24355000    48710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12931e+04    5.93991e+04    4.10472e+04    3.56327e+03   -9.51589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82678e+04    3.78245e+05    9.45091e+05   -5.81859e+04   -7.30058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09274e+04   -5.86045e+06    1.18174e+06   -4.67871e+06   -4.24476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.11286e+02    7.63908e+00    5.07248e-06

           Step           Time
       24360000    48720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17486e+04    6.00455e+04    4.08658e+04    3.62202e+03   -9.41575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82484e+04    3.76826e+05    9.49307e+05   -5.82405e+04   -7.30758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10562e+04   -5.86352e+06    1.18200e+06   -4.68152e+06   -4.24460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12772e+02   -2.11683e+02    3.92693e+01    5.07551e-06

           Step           Time
       24365000    48730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15050e+04    6.04056e+04    4.10684e+04    3.72027e+03   -9.46105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81962e+04    3.78104e+05    9.45875e+05   -5.81706e+04   -7.30705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09139e+04   -5.86489e+06    1.18688e+06   -4.67801e+06   -4.24453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14063e+02   -2.11175e+02   -7.50867e+00    5.06313e-06

           Step           Time
       24370000    48740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18525e+04    6.07736e+04    4.09466e+04    3.72916e+03   -9.32454e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84853e+04    3.77055e+05    9.47213e+05   -5.81890e+04   -7.30048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10844e+04   -5.85686e+06    1.18402e+06   -4.67284e+06   -4.24436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.11308e+02    3.65455e+01    5.08387e-06

           Step           Time
       24375000    48750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20950e+04    5.98075e+04    4.13074e+04    3.63410e+03   -9.52129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81606e+04    3.76482e+05    9.50045e+05   -5.81080e+04   -7.30750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11188e+04   -5.86248e+06    1.18408e+06   -4.67840e+06   -4.24437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.10721e+02    6.93617e+00    5.14275e-06

           Step           Time
       24380000    48760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20050e+04    5.97807e+04    4.07947e+04    3.49418e+03   -9.47346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83461e+04    3.77971e+05    9.50667e+05   -5.81400e+04   -7.30954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08878e+04   -5.86321e+06    1.18194e+06   -4.68126e+06   -4.24428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12757e+02   -2.10953e+02    2.49813e+01    5.14698e-06

           Step           Time
       24385000    48770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18547e+04    6.03548e+04    4.14718e+04    3.70871e+03   -9.65990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84064e+04    3.77252e+05    9.52174e+05   -5.82462e+04   -7.30888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11210e+04   -5.86045e+06    1.18192e+06   -4.67852e+06   -4.24408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12752e+02   -2.11724e+02    1.01874e+02    5.14112e-06

           Step           Time
       24390000    48780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18019e+04    5.99377e+04    4.10231e+04    3.62115e+03   -9.33074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81152e+04    3.77826e+05    9.50811e+05   -5.81637e+04   -7.31178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10849e+04   -5.86506e+06    1.18164e+06   -4.68342e+06   -4.24406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.11125e+02    1.88177e+01    5.13594e-06

           Step           Time
       24395000    48790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18071e+04    6.01327e+04    4.11420e+04    3.67251e+03   -9.61679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82398e+04    3.77814e+05    9.48665e+05   -5.81001e+04   -7.30403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12249e+04   -5.85905e+06    1.18503e+06   -4.67403e+06   -4.24396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13573e+02   -2.10664e+02   -3.59233e+00    5.15490e-06

           Step           Time
       24400000    48800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15588e+04    6.05316e+04    4.14722e+04    3.69414e+03   -9.70688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82415e+04    3.78335e+05    9.50519e+05   -5.81537e+04   -7.30773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11332e+04   -5.86011e+06    1.18353e+06   -4.67658e+06   -4.24383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.11053e+02    4.84548e+01    5.13705e-06

           Step           Time
       24405000    48810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17306e+04    6.02383e+04    4.11260e+04    3.71951e+03   -9.65409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83636e+04    3.77535e+05    9.48971e+05   -5.81884e+04   -7.30685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14495e+04   -5.86155e+06    1.18491e+06   -4.67665e+06   -4.24378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13542e+02   -2.11304e+02    4.40249e+01    5.11924e-06

           Step           Time
       24410000    48820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16173e+04    6.06795e+04    4.14215e+04    3.58006e+03   -9.57012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84561e+04    3.77405e+05    9.45415e+05   -5.81359e+04   -7.30009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09361e+04   -5.85828e+06    1.18343e+06   -4.67486e+06   -4.24362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13150e+02   -2.10924e+02    8.55446e+00    5.10942e-06

           Step           Time
       24415000    48830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15606e+04    6.03886e+04    4.10357e+04    3.61096e+03   -9.58349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82734e+04    3.78382e+05    9.43922e+05   -5.80881e+04   -7.30415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08247e+04   -5.86382e+06    1.18471e+06   -4.67911e+06   -4.24362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13488e+02   -2.10578e+02   -6.45774e+01    5.08487e-06

           Step           Time
       24420000    48840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20908e+04    6.08610e+04    4.09091e+04    3.81623e+03   -9.71554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80670e+04    3.76981e+05    9.46111e+05   -5.81198e+04   -7.30255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12066e+04   -5.86034e+06    1.18630e+06   -4.67404e+06   -4.24345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13910e+02   -2.10807e+02   -2.02585e+01    5.04251e-06

           Step           Time
       24425000    48850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15809e+04    5.98917e+04    4.12011e+04    3.92391e+03   -9.46089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83152e+04    3.77546e+05    9.40390e+05   -5.80850e+04   -7.29464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09441e+04   -5.85840e+06    1.18506e+06   -4.67334e+06   -4.24341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13583e+02   -2.10555e+02   -6.03964e+01    5.13871e-06

           Step           Time
       24430000    48860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14760e+04    5.97775e+04    4.09588e+04    3.70000e+03   -9.56375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82144e+04    3.77688e+05    9.43409e+05   -5.81717e+04   -7.30128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09509e+04   -5.86284e+06    1.18016e+06   -4.68269e+06   -4.24334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12285e+02   -2.11183e+02   -2.22067e+01    5.01780e-06

           Step           Time
       24435000    48870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16942e+04    5.93189e+04    4.11516e+04    3.70179e+03   -9.66709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82943e+04    3.77564e+05    9.46423e+05   -5.81383e+04   -7.30553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10953e+04   -5.86409e+06    1.18277e+06   -4.68132e+06   -4.24322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.10941e+02   -3.95020e+01    4.99116e-06

           Step           Time
       24440000    48880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18781e+04    6.01584e+04    4.08127e+04    3.67151e+03   -9.64085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83778e+04    3.77536e+05    9.51405e+05   -5.81652e+04   -7.31380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10857e+04   -5.86668e+06    1.18315e+06   -4.68353e+06   -4.24317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.11136e+02    4.62472e+01    5.09862e-06

           Step           Time
       24445000    48890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20280e+04    6.05529e+04    4.09660e+04    3.89006e+03   -9.47257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80871e+04    3.79215e+05    9.43237e+05   -5.80930e+04   -7.29475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08532e+04   -5.85348e+06    1.18395e+06   -4.66953e+06   -4.24305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.10613e+02   -4.92408e+01    5.07935e-06

           Step           Time
       24450000    48900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15449e+04    6.04960e+04    4.14531e+04    3.65043e+03   -9.62442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84056e+04    3.78994e+05    9.49950e+05   -5.81215e+04   -7.30721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09382e+04   -5.85953e+06    1.18602e+06   -4.67351e+06   -4.24303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13835e+02   -2.10819e+02    2.53712e+01    5.20276e-06

           Step           Time
       24455000    48910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13745e+04    6.01038e+04    4.07509e+04    3.73319e+03   -9.45769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83856e+04    3.78136e+05    9.45067e+05   -5.81758e+04   -7.30150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09117e+04   -5.86067e+06    1.18173e+06   -4.67894e+06   -4.24289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12701e+02   -2.11213e+02   -2.43019e+01    5.02958e-06

           Step           Time
       24460000    48920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15822e+04    5.98261e+04    4.07256e+04    3.64252e+03   -9.35303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82284e+04    3.77779e+05    9.45036e+05   -5.81069e+04   -7.29764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10210e+04   -5.85726e+06    1.18002e+06   -4.67724e+06   -4.24283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12248e+02   -2.10713e+02   -2.33136e+01    5.02958e-06

           Step           Time
       24465000    48930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16640e+04    6.09753e+04    4.09522e+04    3.70160e+03   -9.66068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81872e+04    3.77323e+05    9.45088e+05   -5.81141e+04   -7.30150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13414e+04   -5.86004e+06    1.18413e+06   -4.67591e+06   -4.24276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13336e+02   -2.10765e+02   -8.05663e+01    5.11655e-06

           Step           Time
       24470000    48940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20271e+04    6.01286e+04    4.11601e+04    3.78015e+03   -9.52434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81316e+04    3.77544e+05    9.44589e+05   -5.80636e+04   -7.29612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12816e+04   -5.85506e+06    1.18152e+06   -4.67354e+06   -4.24265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12645e+02   -2.10400e+02   -2.99835e+01    5.15995e-06

           Step           Time
       24475000    48950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16996e+04    5.98151e+04    4.07649e+04    3.50957e+03   -9.49600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82175e+04    3.78651e+05    9.46370e+05   -5.81559e+04   -7.30811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12257e+04   -5.86551e+06    1.18301e+06   -4.68249e+06   -4.24258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13040e+02   -2.11068e+02   -6.33212e+01    5.11898e-06

Writing checkpoint, step 24476900 at Wed Sep 11 11:20:34 2024


           Step           Time
       24480000    48960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11957e+04    6.03365e+04    4.11574e+04    3.66801e+03   -9.60443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83898e+04    3.78427e+05    9.44414e+05   -5.81942e+04   -7.30315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07167e+04   -5.86265e+06    1.18349e+06   -4.67915e+06   -4.24250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13168e+02   -2.11346e+02    8.20309e+00    5.09223e-06

           Step           Time
       24485000    48970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16502e+04    5.98470e+04    4.10025e+04    3.57694e+03   -9.50573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83455e+04    3.78162e+05    9.41332e+05   -5.81125e+04   -7.29342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11187e+04   -5.85600e+06    1.18290e+06   -4.67310e+06   -4.24240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.10754e+02   -3.17960e+01    5.02914e-06

           Step           Time
       24490000    48980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22013e+04    6.03138e+04    4.10380e+04    3.70652e+03   -9.39673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79127e+04    3.78128e+05    9.44240e+05   -5.81775e+04   -7.29827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10374e+04   -5.85727e+06    1.17872e+06   -4.67855e+06   -4.24224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11903e+02   -2.11225e+02   -4.37224e+01    5.06448e-06

           Step           Time
       24495000    48990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13741e+04    5.97964e+04    4.09454e+04    3.65899e+03   -9.56217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82294e+04    3.77449e+05    9.50680e+05   -5.81991e+04   -7.31249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10404e+04   -5.86708e+06    1.18186e+06   -4.68522e+06   -4.24228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.11382e+02    1.36125e+01    5.14273e-06

           Step           Time
       24500000    49000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11923e+04    5.99522e+04    4.11974e+04    3.59488e+03   -9.44782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82357e+04    3.77756e+05    9.48384e+05   -5.82045e+04   -7.30409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11486e+04   -5.86028e+06    1.17797e+06   -4.68231e+06   -4.24207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11705e+02   -2.11421e+02    6.14400e+01    5.12154e-06

           Step           Time
       24505000    49010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12967e+04    6.00988e+04    4.12222e+04    3.47779e+03   -9.48996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82157e+04    3.76825e+05    9.46299e+05   -5.81481e+04   -7.30158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12182e+04   -5.86056e+06    1.18007e+06   -4.68050e+06   -4.24204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12260e+02   -2.11012e+02   -1.91766e+01    5.09537e-06

           Step           Time
       24510000    49020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16164e+04    5.89161e+04    4.14442e+04    3.70690e+03   -9.43105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82392e+04    3.78137e+05    9.49811e+05   -5.81123e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09372e+04   -5.86013e+06    1.18108e+06   -4.67905e+06   -4.24202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12529e+02   -2.10753e+02    2.19616e+01    5.07172e-06

           Step           Time
       24515000    49030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20318e+04    6.03258e+04    4.09893e+04    3.64792e+03   -9.62097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80910e+04    3.77433e+05    9.45217e+05   -5.81241e+04   -7.30054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11313e+04   -5.85942e+06    1.18479e+06   -4.67463e+06   -4.24191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.10838e+02   -2.82081e+01    5.17040e-06

           Step           Time
       24520000    49040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15508e+04    6.01949e+04    4.11225e+04    3.63757e+03   -9.46141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80641e+04    3.76847e+05    9.46832e+05   -5.81778e+04   -7.30551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10477e+04   -5.86385e+06    1.18304e+06   -4.68081e+06   -4.24185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.11227e+02    8.15333e+00    5.06302e-06

           Step           Time
       24525000    49050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21384e+04    5.98764e+04    4.10266e+04    3.70549e+03   -9.67586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81643e+04    3.76708e+05    9.48742e+05   -5.82092e+04   -7.30665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10734e+04   -5.86310e+06    1.18333e+06   -4.67977e+06   -4.24176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.11455e+02    8.29439e+00    5.21295e-06

           Step           Time
       24530000    49060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18674e+04    6.02481e+04    4.10778e+04    3.61219e+03   -9.61086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83305e+04    3.77266e+05    9.47728e+05   -5.80531e+04   -7.30508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07729e+04   -5.86184e+06    1.18643e+06   -4.67541e+06   -4.24170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13944e+02   -2.10324e+02   -3.91161e+01    5.14553e-06

           Step           Time
       24535000    49070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13677e+04    6.05909e+04    4.10403e+04    3.68420e+03   -9.47071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83917e+04    3.76806e+05    9.50466e+05   -5.80717e+04   -7.30799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08399e+04   -5.86235e+06    1.18106e+06   -4.68129e+06   -4.24156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12522e+02   -2.10458e+02    5.40593e+01    5.11304e-06

           Step           Time
       24540000    49080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17605e+04    6.01650e+04    4.13181e+04    3.70695e+03   -9.43592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83684e+04    3.77694e+05    9.45472e+05   -5.81317e+04   -7.29966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06591e+04   -5.85808e+06    1.18495e+06   -4.67313e+06   -4.24148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13553e+02   -2.10893e+02    1.40672e+00    5.09554e-06

           Step           Time
       24545000    49090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12800e+04    6.07286e+04    4.10465e+04    3.73300e+03   -9.45021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83215e+04    3.76895e+05    9.46315e+05   -5.81256e+04   -7.30151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10284e+04   -5.85974e+06    1.17812e+06   -4.68161e+06   -4.24142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11746e+02   -2.10849e+02   -2.03367e+01    5.12681e-06

           Step           Time
       24550000    49100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19502e+04    5.93949e+04    4.08074e+04    3.67526e+03   -9.28473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81056e+04    3.76603e+05    9.45819e+05   -5.82665e+04   -7.30990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07745e+04   -5.87032e+06    1.18198e+06   -4.68834e+06   -4.24134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.11871e+02   -5.88721e+01    5.10313e-06

           Step           Time
       24555000    49110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18938e+04    5.97822e+04    4.10405e+04    3.67706e+03   -9.60210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83263e+04    3.77393e+05    9.47385e+05   -5.81608e+04   -7.30127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08274e+04   -5.85871e+06    1.18016e+06   -4.67854e+06   -4.24115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12285e+02   -2.11104e+02   -1.32967e+01    5.08292e-06

           Step           Time
       24560000    49120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17680e+04    6.03096e+04    4.10484e+04    3.60236e+03   -9.60857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83064e+04    3.77248e+05    9.43195e+05   -5.81368e+04   -7.29557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12810e+04   -5.85656e+06    1.18061e+06   -4.67595e+06   -4.24108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12405e+02   -2.10930e+02   -3.48773e+01    5.08554e-06

           Step           Time
       24565000    49130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15531e+04    5.95997e+04    4.09045e+04    3.63722e+03   -9.51025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83483e+04    3.77792e+05    9.51609e+05   -5.81162e+04   -7.31127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09376e+04   -5.86452e+06    1.18004e+06   -4.68447e+06   -4.24105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12255e+02   -2.10781e+02    5.52855e+01    5.20832e-06

           Step           Time
       24570000    49140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16100e+04    6.05545e+04    4.12765e+04    3.80248e+03   -9.35856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83980e+04    3.77243e+05    9.48199e+05   -5.81110e+04   -7.30214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08652e+04   -5.85766e+06    1.18361e+06   -4.67405e+06   -4.24104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13199e+02   -2.10743e+02    4.34279e+00    5.16591e-06

           Step           Time
       24575000    49150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16875e+04    6.00634e+04    4.11606e+04    3.66345e+03   -9.55041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82807e+04    3.77707e+05    9.49436e+05   -5.81501e+04   -7.30456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12757e+04   -5.85899e+06    1.18168e+06   -4.67731e+06   -4.24080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12687e+02   -2.11026e+02    2.97518e+01    5.17465e-06

           Step           Time
       24580000    49160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13871e+04    5.99501e+04    4.10362e+04    3.59339e+03   -9.54817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82726e+04    3.77198e+05    9.52230e+05   -5.82479e+04   -7.31135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07238e+04   -5.86475e+06    1.18441e+06   -4.68035e+06   -4.24092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13409e+02   -2.11736e+02    3.49219e+01    5.19080e-06

           Step           Time
       24585000    49170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20898e+04    6.00599e+04    4.09449e+04    3.68948e+03   -9.50625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83793e+04    3.77412e+05    9.48258e+05   -5.81411e+04   -7.30548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08322e+04   -5.86146e+06    1.18703e+06   -4.67443e+06   -4.24078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14102e+02   -2.10961e+02    2.49804e+01    5.12246e-06

           Step           Time
       24590000    49180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21535e+04    5.95778e+04    4.07361e+04    3.55325e+03   -9.38327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83286e+04    3.77687e+05    9.48231e+05   -5.80748e+04   -7.30123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08440e+04   -5.85757e+06    1.17803e+06   -4.67954e+06   -4.24063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11722e+02   -2.10481e+02    2.48515e+01    5.09472e-06

           Step           Time
       24595000    49190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13771e+04    6.04044e+04    4.07079e+04    3.77810e+03   -9.51295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81665e+04    3.77735e+05    9.46792e+05   -5.82301e+04   -7.30399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08989e+04   -5.86187e+06    1.18267e+06   -4.67920e+06   -4.24062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12948e+02   -2.11607e+02    1.47890e+01    5.24556e-06

           Step           Time
       24600000    49200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15282e+04    5.96888e+04    4.09221e+04    3.63574e+03   -9.42158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83248e+04    3.78360e+05    9.46306e+05   -5.81630e+04   -7.30373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.04617e+04   -5.86209e+06    1.18383e+06   -4.67826e+06   -4.24056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13256e+02   -2.11120e+02    3.36653e+01    5.17969e-06

           Step           Time
       24605000    49210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18715e+04    6.06182e+04    4.11615e+04    3.66869e+03   -9.33094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81840e+04    3.77389e+05    9.51333e+05   -5.81719e+04   -7.30719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11930e+04   -5.85927e+06    1.18396e+06   -4.67530e+06   -4.24036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.11185e+02    4.87590e+01    5.26870e-06

           Step           Time
       24610000    49220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12145e+04    6.00127e+04    4.08778e+04    3.69037e+03   -9.58023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82997e+04    3.78746e+05    9.45836e+05   -5.80829e+04   -7.30344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12950e+04   -5.86113e+06    1.18168e+06   -4.67945e+06   -4.24038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12687e+02   -2.10540e+02   -5.93684e+01    5.15579e-06

           Step           Time
       24615000    49230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19546e+04    6.02362e+04    4.08653e+04    3.71765e+03   -9.55460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83619e+04    3.77932e+05    9.49658e+05   -5.81833e+04   -7.30271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12386e+04   -5.85648e+06    1.18563e+06   -4.67085e+06   -4.24027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13732e+02   -2.11267e+02    2.73676e+01    5.19777e-06

           Step           Time
       24620000    49240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19039e+04    6.06100e+04    4.11104e+04    3.69065e+03   -9.49389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80636e+04    3.78074e+05    9.53577e+05   -5.81662e+04   -7.31405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12493e+04   -5.86343e+06    1.18205e+06   -4.68137e+06   -4.24015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12786e+02   -2.11143e+02    3.03603e+01    5.21322e-06

           Step           Time
       24625000    49250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16276e+04    5.98539e+04    4.08494e+04    3.61785e+03   -9.48177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82670e+04    3.77726e+05    9.53283e+05   -5.81854e+04   -7.31206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08128e+04   -5.86369e+06    1.17964e+06   -4.68405e+06   -4.24010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12146e+02   -2.11282e+02    6.94075e+01    5.13570e-06

           Step           Time
       24630000    49260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15814e+04    6.00644e+04    4.10177e+04    3.62499e+03   -9.26747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82114e+04    3.78173e+05    9.50597e+05   -5.81598e+04   -7.30849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10533e+04   -5.86159e+06    1.18362e+06   -4.67798e+06   -4.24007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.11096e+02    4.90237e+01    5.24550e-06

           Step           Time
       24635000    49270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19135e+04    5.99326e+04    4.09394e+04    3.64745e+03   -9.45018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81817e+04    3.77173e+05    9.48574e+05   -5.81656e+04   -7.30845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10399e+04   -5.86467e+06    1.17981e+06   -4.68486e+06   -4.23987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12193e+02   -2.11139e+02    5.14221e-01    5.13832e-06

           Step           Time
       24640000    49280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20737e+04    6.01291e+04    4.10637e+04    3.54459e+03   -9.52007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80483e+04    3.76655e+05    9.46444e+05   -5.80872e+04   -7.30465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10437e+04   -5.86326e+06    1.18207e+06   -4.68118e+06   -4.23984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12791e+02   -2.10571e+02   -3.79662e+01    5.21657e-06

           Step           Time
       24645000    49290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17109e+04    6.06756e+04    4.15352e+04    3.65417e+03   -9.63578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83326e+04    3.77811e+05    9.43832e+05   -5.81927e+04   -7.29710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10406e+04   -5.85634e+06    1.18413e+06   -4.67220e+06   -4.23968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13336e+02   -2.11335e+02    2.36144e+01    5.15442e-06

Writing checkpoint, step 24645200 at Wed Sep 11 11:35:34 2024


           Step           Time
       24650000    49300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16353e+04    6.01317e+04    4.08814e+04    3.66652e+03   -9.25459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82941e+04    3.77914e+05    9.49912e+05   -5.81614e+04   -7.31279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09620e+04   -5.86681e+06    1.18181e+06   -4.68500e+06   -4.23968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12721e+02   -2.11109e+02   -5.90255e+00    5.18395e-06

           Step           Time
       24655000    49310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17307e+04    5.91516e+04    4.09935e+04    3.63748e+03   -9.42965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84228e+04    3.78141e+05    9.47995e+05   -5.82729e+04   -7.30745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07262e+04   -5.86435e+06    1.18137e+06   -4.68298e+06   -4.23962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.11917e+02    4.71721e+01    5.18812e-06

           Step           Time
       24660000    49320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14229e+04    6.01383e+04    4.11242e+04    3.51167e+03   -9.50924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81509e+04    3.78836e+05    9.52007e+05   -5.81529e+04   -7.31255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10585e+04   -5.86397e+06    1.18308e+06   -4.68088e+06   -4.23954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.11047e+02    4.81625e+01    5.22447e-06

           Step           Time
       24665000    49330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15940e+04    6.02723e+04    4.08442e+04    3.57630e+03   -9.50066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82393e+04    3.78316e+05    9.48726e+05   -5.82271e+04   -7.30415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11307e+04   -5.85918e+06    1.18252e+06   -4.67666e+06   -4.23940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12911e+02   -2.11585e+02    2.01617e+01    5.21034e-06

           Step           Time
       24670000    49340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20127e+04    5.99989e+04    4.10603e+04    3.76034e+03   -9.44326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80226e+04    3.78068e+05    9.46650e+05   -5.81350e+04   -7.30453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08850e+04   -5.86165e+06    1.18086e+06   -4.68079e+06   -4.23934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12470e+02   -2.10917e+02   -4.77592e+01    5.16890e-06

           Step           Time
       24675000    49350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19232e+04    5.99034e+04    4.12726e+04    3.71588e+03   -9.52385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81165e+04    3.78143e+05    9.46524e+05   -5.81884e+04   -7.30613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10426e+04   -5.86320e+06    1.18359e+06   -4.67961e+06   -4.23927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13192e+02   -2.11304e+02   -4.03624e+01    5.20961e-06

           Step           Time
       24680000    49360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17529e+04    6.07728e+04    4.14101e+04    3.59702e+03   -9.51844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84203e+04    3.77732e+05    9.48271e+05   -5.81749e+04   -7.30507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12241e+04   -5.85958e+06    1.18545e+06   -4.67413e+06   -4.23913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13686e+02   -2.11206e+02    4.65689e+01    5.19722e-06

           Step           Time
       24685000    49370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16421e+04    6.06953e+04    4.11579e+04    3.70831e+03   -9.44660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82535e+04    3.78017e+05    9.45452e+05   -5.81891e+04   -7.30154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09020e+04   -5.85934e+06    1.18594e+06   -4.67340e+06   -4.23912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13816e+02   -2.11309e+02   -1.51357e+01    5.28310e-06

           Step           Time
       24690000    49380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14120e+04    6.03276e+04    4.07438e+04    3.73055e+03   -9.52489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84838e+04    3.78759e+05    9.44861e+05   -5.80751e+04   -7.29777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09769e+04   -5.85608e+06    1.18266e+06   -4.67342e+06   -4.23899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12946e+02   -2.10483e+02   -2.47798e+01    5.15303e-06

           Step           Time
       24695000    49390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14474e+04    5.97200e+04    4.09999e+04    3.62865e+03   -9.60618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84405e+04    3.78401e+05    9.44294e+05   -5.81875e+04   -7.30535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15779e+04   -5.86463e+06    1.18404e+06   -4.68059e+06   -4.23891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.11297e+02   -8.56309e+00    5.15784e-06

           Step           Time
       24700000    49400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16881e+04    5.95951e+04    4.09700e+04    3.56496e+03   -9.54313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83337e+04    3.78675e+05    9.47325e+05   -5.80787e+04   -7.30716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13351e+04   -5.86330e+06    1.18131e+06   -4.68198e+06   -4.23880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12591e+02   -2.10509e+02   -2.96261e+01    5.21774e-06

           Step           Time
       24705000    49410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19712e+04    5.98303e+04    4.10985e+04    3.43719e+03   -9.50480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81054e+04    3.77451e+05    9.49062e+05   -5.81852e+04   -7.30807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08898e+04   -5.86392e+06    1.18247e+06   -4.68145e+06   -4.23873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.11281e+02   -7.98490e-01    5.16032e-06

           Step           Time
       24710000    49420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17011e+04    6.00769e+04    4.10722e+04    3.70144e+03   -9.66005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83139e+04    3.77410e+05    9.46527e+05   -5.82270e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09602e+04   -5.86213e+06    1.18363e+06   -4.67850e+06   -4.23864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.11584e+02    1.55013e+01    5.17668e-06

           Step           Time
       24715000    49430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18509e+04    6.05017e+04    4.10633e+04    3.79282e+03   -9.52420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79959e+04    3.78464e+05    9.47548e+05   -5.81503e+04   -7.30046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11623e+04   -5.85575e+06    1.18278e+06   -4.67298e+06   -4.23852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.11028e+02    1.18734e+01    5.25768e-06

           Step           Time
       24720000    49440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13098e+04    5.95458e+04    4.14482e+04    3.60303e+03   -9.46048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81543e+04    3.78674e+05    9.48976e+05   -5.81757e+04   -7.31040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10999e+04   -5.86523e+06    1.18142e+06   -4.68381e+06   -4.23854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12618e+02   -2.11212e+02    1.06231e+01    5.16281e-06

           Step           Time
       24725000    49450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17214e+04    6.03621e+04    4.11839e+04    3.70712e+03   -9.53804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81036e+04    3.78405e+05    9.50059e+05   -5.81538e+04   -7.31011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10485e+04   -5.86321e+06    1.18352e+06   -4.67969e+06   -4.23836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13175e+02   -2.11053e+02    3.20271e+01    5.18917e-06

           Step           Time
       24730000    49460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18506e+04    6.05231e+04    4.12892e+04    3.70797e+03   -9.62167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80905e+04    3.78308e+05    9.48139e+05   -5.81634e+04   -7.30439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09808e+04   -5.85929e+06    1.18403e+06   -4.67526e+06   -4.23824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13309e+02   -2.11123e+02    6.62646e+00    5.19389e-06

           Step           Time
       24735000    49470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11826e+04    5.98962e+04    4.13418e+04    3.72030e+03   -9.54325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82754e+04    3.78396e+05    9.52480e+05   -5.81920e+04   -7.31361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08891e+04   -5.86517e+06    1.18406e+06   -4.68111e+06   -4.23826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.11330e+02    8.40653e+01    5.06927e-06

           Step           Time
       24740000    49480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16336e+04    6.05738e+04    4.12427e+04    3.66517e+03   -9.37780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82324e+04    3.77646e+05    9.49328e+05   -5.82348e+04   -7.30824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10307e+04   -5.86250e+06    1.18230e+06   -4.68020e+06   -4.23809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12852e+02   -2.11641e+02    2.65049e+01    5.21359e-06

           Step           Time
       24745000    49490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17303e+04    6.10580e+04    4.09022e+04    3.76946e+03   -9.42537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80678e+04    3.78452e+05    9.46924e+05   -5.81700e+04   -7.29889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14644e+04   -5.85412e+06    1.18757e+06   -4.66655e+06   -4.23802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14246e+02   -2.11171e+02    3.87473e+01    5.21206e-06

           Step           Time
       24750000    49500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12872e+04    6.07492e+04    4.09886e+04    3.77022e+03   -9.37090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86114e+04    3.78029e+05    9.53971e+05   -5.81392e+04   -7.31331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14789e+04   -5.86193e+06    1.18310e+06   -4.67883e+06   -4.23795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13064e+02   -2.10947e+02    1.23419e+02    5.12706e-06

           Step           Time
       24755000    49510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17636e+04    6.04771e+04    4.10182e+04    3.83002e+03   -9.41541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83126e+04    3.77977e+05    9.49057e+05   -5.81494e+04   -7.30501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11184e+04   -5.85902e+06    1.18529e+06   -4.67373e+06   -4.23789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13643e+02   -2.11021e+02    3.55382e+01    5.20659e-06

           Step           Time
       24760000    49520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16628e+04    5.97561e+04    4.11181e+04    3.68288e+03   -9.36910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82966e+04    3.78397e+05    9.48060e+05   -5.81853e+04   -7.30504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11133e+04   -5.86051e+06    1.18493e+06   -4.67558e+06   -4.23780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13548e+02   -2.11282e+02    4.26488e+01    5.22270e-06

           Step           Time
       24765000    49530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19638e+04    5.96953e+04    4.08454e+04    3.60530e+03   -9.51282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81437e+04    3.77819e+05    9.51611e+05   -5.81949e+04   -7.31022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07625e+04   -5.86349e+06    1.17896e+06   -4.68452e+06   -4.23764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11969e+02   -2.11351e+02    3.66596e+01    5.17272e-06

           Step           Time
       24770000    49540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11595e+04    5.94800e+04    4.10533e+04    3.63117e+03   -9.55714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82752e+04    3.77952e+05    9.45483e+05   -5.81183e+04   -7.30384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10428e+04   -5.86344e+06    1.18041e+06   -4.68303e+06   -4.23756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12351e+02   -2.10796e+02   -4.38700e+01    5.14231e-06

           Step           Time
       24775000    49550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17973e+04    6.00945e+04    4.08887e+04    3.68712e+03   -9.44796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81987e+04    3.78539e+05    9.49893e+05   -5.82080e+04   -7.31130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11108e+04   -5.86475e+06    1.18488e+06   -4.67987e+06   -4.23739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13534e+02   -2.11446e+02    1.25903e+01    5.17018e-06

           Step           Time
       24780000    49560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19821e+04    6.07906e+04    4.10571e+04    3.74139e+03   -9.61345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81555e+04    3.78399e+05    9.50602e+05   -5.80936e+04   -7.30560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14904e+04   -5.85709e+06    1.18445e+06   -4.67264e+06   -4.23732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13420e+02   -2.10617e+02    2.37062e+01    5.13636e-06

           Step           Time
       24785000    49570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21263e+04    6.00390e+04    4.12366e+04    3.66386e+03   -9.74172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81436e+04    3.78959e+05    9.52454e+05   -5.82605e+04   -7.31103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10512e+04   -5.86136e+06    1.18284e+06   -4.67852e+06   -4.23726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12994e+02   -2.11827e+02    6.05849e+01    5.19408e-06

           Step           Time
       24790000    49580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17850e+04    5.97008e+04    4.10844e+04    3.64059e+03   -9.58949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83399e+04    3.78137e+05    9.51382e+05   -5.82124e+04   -7.31275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11311e+04   -5.86536e+06    1.18260e+06   -4.68275e+06   -4.23717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.11478e+02    3.65286e+01    5.15820e-06

           Step           Time
       24795000    49590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12756e+04    5.99549e+04    4.12324e+04    3.60662e+03   -9.62588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83868e+04    3.78308e+05    9.51193e+05   -5.82022e+04   -7.31358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06667e+04   -5.86678e+06    1.18178e+06   -4.68500e+06   -4.23714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12714e+02   -2.11404e+02    4.09628e+01    5.13384e-06

           Step           Time
       24800000    49600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17546e+04    5.98123e+04    4.08690e+04    3.65386e+03   -9.51014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85691e+04    3.76969e+05    9.49310e+05   -5.81457e+04   -7.30726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11259e+04   -5.86285e+06    1.18700e+06   -4.67585e+06   -4.23707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14094e+02   -2.10995e+02    2.92806e+01    5.20974e-06

           Step           Time
       24805000    49610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16452e+04    5.96704e+04    4.09250e+04    3.66556e+03   -9.44583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83108e+04    3.79221e+05    9.43328e+05   -5.81246e+04   -7.29841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10439e+04   -5.85817e+06    1.18313e+06   -4.67504e+06   -4.23697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13072e+02   -2.10842e+02   -3.15316e+01    5.28880e-06

           Step           Time
       24810000    49620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21924e+04    6.04180e+04    4.11223e+04    3.80968e+03   -9.55523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79227e+04    3.77643e+05    9.43405e+05   -5.81011e+04   -7.29650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10687e+04   -5.85658e+06    1.18568e+06   -4.67090e+06   -4.23688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13745e+02   -2.10671e+02   -5.51545e+01    5.18566e-06

Writing checkpoint, step 24813900 at Wed Sep 11 11:50:34 2024


           Step           Time
       24815000    49630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18932e+04    6.00857e+04    4.11633e+04    3.70556e+03   -9.62809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81357e+04    3.78904e+05    9.47763e+05   -5.80960e+04   -7.30424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12626e+04   -5.85905e+06    1.18177e+06   -4.67728e+06   -4.23672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12711e+02   -2.10634e+02   -2.22522e+01    5.21533e-06

           Step           Time
       24820000    49640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15098e+04    6.01869e+04    4.10901e+04    3.51934e+03   -9.59353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81187e+04    3.77967e+05    9.47595e+05   -5.81418e+04   -7.30733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07703e+04   -5.86431e+06    1.17902e+06   -4.68529e+06   -4.23668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11983e+02   -2.10966e+02   -2.61271e+00    5.11378e-06

           Step           Time
       24825000    49650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19019e+04    6.00333e+04    4.10927e+04    3.74347e+03   -9.53745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79267e+04    3.77864e+05    9.47536e+05   -5.81070e+04   -7.29986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11392e+04   -5.85627e+06    1.18328e+06   -4.67299e+06   -4.23661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.10714e+02   -1.89712e+01    5.28340e-06

           Step           Time
       24830000    49660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13046e+04    5.91778e+04    4.11528e+04    3.64289e+03   -9.54876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85195e+04    3.79478e+05    9.48209e+05   -5.81872e+04   -7.30806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10617e+04   -5.86325e+06    1.18319e+06   -4.68006e+06   -4.23648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13086e+02   -2.11296e+02    2.74326e+01    5.24227e-06

           Step           Time
       24835000    49670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15426e+04    6.01737e+04    4.09761e+04    3.74647e+03   -9.46497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83444e+04    3.78661e+05    9.49136e+05   -5.81751e+04   -7.30500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10886e+04   -5.85897e+06    1.18685e+06   -4.67212e+06   -4.23644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14054e+02   -2.11208e+02    5.55329e+01    5.23209e-06

           Step           Time
       24840000    49680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12045e+04    6.04067e+04    4.08507e+04    3.63420e+03   -9.43715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83869e+04    3.78618e+05    9.47091e+05   -5.81500e+04   -7.30401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11469e+04   -5.86026e+06    1.18239e+06   -4.67787e+06   -4.23626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.11026e+02    3.51786e+00    5.16321e-06

           Step           Time
       24845000    49690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12728e+04    6.03760e+04    4.09257e+04    3.73338e+03   -9.45710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82268e+04    3.78877e+05    9.50831e+05   -5.81836e+04   -7.30990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12161e+04   -5.86208e+06    1.18249e+06   -4.67959e+06   -4.23621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12901e+02   -2.11270e+02    7.07877e+01    5.23452e-06

           Step           Time
       24850000    49700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17432e+04    6.04798e+04    4.08916e+04    3.70396e+03   -9.36496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80833e+04    3.78837e+05    9.48380e+05   -5.81280e+04   -7.30563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11228e+04   -5.85988e+06    1.18479e+06   -4.67509e+06   -4.23609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.10866e+02   -3.68999e+00    5.20434e-06

           Step           Time
       24855000    49710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12415e+04    5.99802e+04    4.13440e+04    3.62786e+03   -9.31519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81831e+04    3.79049e+05    9.40183e+05   -5.80977e+04   -7.29615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11296e+04   -5.85882e+06    1.18420e+06   -4.67462e+06   -4.23608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13354e+02   -2.10647e+02   -9.42189e+01    5.16817e-06

Writing checkpoint, step 24855600 at Wed Sep 11 12:05:41 2024


           Step           Time
       24860000    49720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16953e+04    5.97938e+04    4.10445e+04    3.61662e+03   -9.52584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81592e+04    3.78250e+05    9.44072e+05   -5.81753e+04   -7.30494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10105e+04   -5.86500e+06    1.18552e+06   -4.67948e+06   -4.23600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13703e+02   -2.11209e+02   -8.03144e+01    5.23662e-06

           Step           Time
       24865000    49730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14449e+04    6.04351e+04    4.11302e+04    3.63831e+03   -9.49387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82975e+04    3.78249e+05    9.44004e+05   -5.81508e+04   -7.30178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10389e+04   -5.86119e+06    1.18206e+06   -4.67913e+06   -4.23584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.11032e+02   -3.50131e+01    5.13177e-06

           Step           Time
       24870000    49740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14042e+04    5.91916e+04    4.10203e+04    3.85366e+03   -9.37794e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83596e+04    3.78327e+05    9.52133e+05   -5.81596e+04   -7.31473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12593e+04   -5.86672e+06    1.18022e+06   -4.68650e+06   -4.23580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.11095e+02    2.02061e+01    5.14835e-06

           Step           Time
       24875000    49750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17839e+04    6.00740e+04    4.07506e+04    3.76043e+03   -9.40782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82028e+04    3.79032e+05    9.39918e+05   -5.81031e+04   -7.29674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10201e+04   -5.85970e+06    1.18143e+06   -4.67828e+06   -4.23577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12621e+02   -2.10686e+02   -8.95031e+01    5.22483e-06

           Step           Time
       24880000    49760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17800e+04    6.01364e+04    4.10298e+04    3.77396e+03   -9.62078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84298e+04    3.78447e+05    9.44979e+05   -5.81080e+04   -7.30073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07472e+04   -5.85914e+06    1.18535e+06   -4.67378e+06   -4.23564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13660e+02   -2.10721e+02   -2.85061e+01    5.36680e-06

           Step           Time
       24885000    49770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14580e+04    6.02589e+04    4.10866e+04    3.57940e+03   -9.58848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82966e+04    3.78681e+05    9.48657e+05   -5.80999e+04   -7.30845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08829e+04   -5.86324e+06    1.18345e+06   -4.67979e+06   -4.23562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13155e+02   -2.10663e+02    2.80178e+01    5.16274e-06

           Step           Time
       24890000    49780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16366e+04    6.03750e+04    4.09420e+04    3.76341e+03   -9.36718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82244e+04    3.78197e+05    9.47399e+05   -5.81122e+04   -7.30113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12023e+04   -5.85687e+06    1.18412e+06   -4.67275e+06   -4.23553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13333e+02   -2.10752e+02    1.75684e+01    5.21470e-06

           Step           Time
       24895000    49790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12599e+04    6.05723e+04    4.13512e+04    3.64282e+03   -9.45623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81652e+04    3.78446e+05    9.51671e+05   -5.82142e+04   -7.30748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07747e+04   -5.85927e+06    1.18605e+06   -4.67322e+06   -4.23545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13843e+02   -2.11491e+02    4.94580e+01    5.16820e-06

           Step           Time
       24900000    49800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14147e+04    6.03907e+04    4.13466e+04    3.65503e+03   -9.46597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83712e+04    3.78764e+05    9.48608e+05   -5.81977e+04   -7.31206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10823e+04   -5.86609e+06    1.18352e+06   -4.68257e+06   -4.23529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.11372e+02   -4.09427e+00    5.20265e-06

           Step           Time
       24905000    49810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23426e+04    6.01488e+04    4.12532e+04    3.88188e+03   -9.48653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81392e+04    3.77398e+05    9.45399e+05   -5.82152e+04   -7.30117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12945e+04   -5.85902e+06    1.18563e+06   -4.67338e+06   -4.23525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13733e+02   -2.11498e+02   -2.23976e+01    5.17758e-06

           Step           Time
       24910000    49820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15018e+04    6.05359e+04    4.13264e+04    3.72720e+03   -9.49139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82460e+04    3.77737e+05    9.41772e+05   -5.82231e+04   -7.29583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12450e+04   -5.85745e+06    1.18530e+06   -4.67215e+06   -4.23520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13644e+02   -2.11556e+02   -2.17226e+01    5.24096e-06

           Step           Time
       24915000    49830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19807e+04    6.05699e+04    4.10031e+04    3.82652e+03   -9.46523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81752e+04    3.77803e+05    9.46506e+05   -5.81602e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10983e+04   -5.86020e+06    1.18396e+06   -4.67624e+06   -4.23507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13291e+02   -2.11099e+02   -2.73379e+01    5.11351e-06

           Step           Time
       24920000    49840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15659e+04    5.97405e+04    4.13661e+04    3.73247e+03   -9.58634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85041e+04    3.78464e+05    9.49283e+05   -5.82055e+04   -7.31020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05581e+04   -5.86477e+06    1.18328e+06   -4.68149e+06   -4.23492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13112e+02   -2.11428e+02    4.37624e+01    5.15858e-06

Writing checkpoint, step 24924700 at Wed Sep 11 12:20:33 2024


           Step           Time
       24925000    49850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17931e+04    6.02155e+04    4.09688e+04    3.66662e+03   -9.37487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82546e+04    3.78418e+05    9.45945e+05   -5.81473e+04   -7.30435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12626e+04   -5.86134e+06    1.18508e+06   -4.67627e+06   -4.23481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13586e+02   -2.11006e+02   -4.24531e+01    5.20134e-06

           Step           Time
       24930000    49860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16770e+04    5.92129e+04    4.14909e+04    3.75003e+03   -9.58292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82637e+04    3.79098e+05    9.48922e+05   -5.81150e+04   -7.30566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12335e+04   -5.85971e+06    1.18580e+06   -4.67391e+06   -4.23483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13778e+02   -2.10772e+02    2.02114e+01    5.30974e-06

           Step           Time
       24935000    49870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11486e+04    5.95402e+04    4.09141e+04    3.57698e+03   -9.47269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85868e+04    3.77880e+05    9.47257e+05   -5.81934e+04   -7.30968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06812e+04   -5.86776e+06    1.18053e+06   -4.68724e+06   -4.23460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12382e+02   -2.11341e+02    9.35463e+00    5.23806e-06

           Step           Time
       24940000    49880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13339e+04    5.95733e+04    4.09595e+04    3.75519e+03   -9.54258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83182e+04    3.78452e+05    9.45812e+05   -5.81464e+04   -7.30563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10739e+04   -5.86404e+06    1.18279e+06   -4.68126e+06   -4.23462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12980e+02   -2.11000e+02   -7.52027e+00    5.21973e-06

           Step           Time
       24945000    49890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11191e+04    6.01537e+04    4.09422e+04    3.56439e+03   -9.34851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83221e+04    3.78264e+05    9.48880e+05   -5.81882e+04   -7.30851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11763e+04   -5.86362e+06    1.18093e+06   -4.68269e+06   -4.23448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12489e+02   -2.11302e+02    3.75241e+01    5.13225e-06

           Step           Time
       24950000    49900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17534e+04    5.95782e+04    4.08139e+04    3.66101e+03   -9.40005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84741e+04    3.78089e+05    9.49726e+05   -5.81253e+04   -7.30772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13273e+04   -5.86183e+06    1.18463e+06   -4.67719e+06   -4.23442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13469e+02   -2.10847e+02    5.34203e+01    5.16412e-06

           Step           Time
       24955000    49910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16139e+04    5.99381e+04    4.10924e+04    3.58041e+03   -9.61517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81087e+04    3.77484e+05    9.46405e+05   -5.81685e+04   -7.30657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09886e+04   -5.86514e+06    1.18309e+06   -4.68205e+06   -4.23434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.11160e+02   -3.69413e+01    5.10910e-06

           Step           Time
       24960000    49920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13077e+04    6.05901e+04    4.09479e+04    3.58886e+03   -9.43217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84381e+04    3.78621e+05    9.45482e+05   -5.81419e+04   -7.30343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09863e+04   -5.86105e+06    1.18172e+06   -4.67933e+06   -4.23423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12697e+02   -2.10967e+02   -1.62916e+01    5.18766e-06

           Step           Time
       24965000    49930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16011e+04    5.96804e+04    4.11778e+04    3.73758e+03   -9.55853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83435e+04    3.78346e+05    9.45327e+05   -5.81883e+04   -7.30165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09462e+04   -5.86023e+06    1.18113e+06   -4.67910e+06   -4.23418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12543e+02   -2.11303e+02   -3.71391e+00    5.22018e-06

           Step           Time
       24970000    49940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18958e+04    5.95417e+04    4.10880e+04    3.59037e+03   -9.50293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81850e+04    3.78873e+05    9.47339e+05   -5.82324e+04   -7.30646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07710e+04   -5.86292e+06    1.18184e+06   -4.68107e+06   -4.23403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12730e+02   -2.11623e+02   -2.62393e+01    5.16443e-06

           Step           Time
       24975000    49950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18598e+04    5.96694e+04    4.11455e+04    3.78181e+03   -9.67937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82026e+04    3.78394e+05    9.47497e+05   -5.81464e+04   -7.30922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12609e+04   -5.86523e+06    1.18279e+06   -4.68244e+06   -4.23390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.10999e+02   -2.74530e+01    5.08996e-06

           Step           Time
       24980000    49960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19510e+04    6.00850e+04    4.14323e+04    3.89286e+03   -9.66351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81391e+04    3.78280e+05    9.45461e+05   -5.81346e+04   -7.29893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11235e+04   -5.85637e+06    1.18560e+06   -4.67077e+06   -4.23386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13725e+02   -2.10914e+02   -2.24089e+01    5.26200e-06

           Step           Time
       24985000    49970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21360e+04    5.97232e+04    4.10621e+04    3.76286e+03   -9.42050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81002e+04    3.78128e+05    9.45097e+05   -5.81477e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08880e+04   -5.86221e+06    1.18436e+06   -4.67786e+06   -4.23376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13396e+02   -2.11009e+02   -5.68619e+01    5.13323e-06

           Step           Time
       24990000    49980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14773e+04    5.96223e+04    4.09993e+04    3.61650e+03   -9.56779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82543e+04    3.78603e+05    9.48192e+05   -5.82037e+04   -7.30782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07718e+04   -5.86405e+06    1.18428e+06   -4.67977e+06   -4.23376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13375e+02   -2.11415e+02    2.43774e+01    5.18314e-06

           Step           Time
       24995000    49990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18201e+04    5.99571e+04    4.16028e+04    3.83190e+03   -9.55069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83630e+04    3.77863e+05    9.51855e+05   -5.81377e+04   -7.30600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10788e+04   -5.85732e+06    1.18397e+06   -4.67335e+06   -4.23359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13294e+02   -2.10937e+02    5.31568e+01    5.14107e-06

           Step           Time
       25000000    50000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21341e+04    5.99202e+04    4.11105e+04    3.67990e+03   -9.61549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81892e+04    3.78516e+05    9.44045e+05   -5.81986e+04   -7.29755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10451e+04   -5.85673e+06    1.18393e+06   -4.67280e+06   -4.23352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13282e+02   -2.11378e+02   -3.51125e+01    5.27290e-06

           Step           Time
       25005000    50010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16558e+04    6.01003e+04    4.11968e+04    3.67605e+03   -9.49598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83314e+04    3.78795e+05    9.51281e+05   -5.81333e+04   -7.31127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08388e+04   -5.86302e+06    1.18121e+06   -4.68181e+06   -4.23335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12564e+02   -2.10905e+02    5.47655e+01    5.19965e-06

           Step           Time
       25010000    50020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14488e+04    6.01258e+04    4.11942e+04    3.58828e+03   -9.70924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81620e+04    3.79008e+05    9.43950e+05   -5.80575e+04   -7.29768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13559e+04   -5.85661e+06    1.18323e+06   -4.67338e+06   -4.23336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.10356e+02   -4.23494e+01    5.22490e-06

           Step           Time
       25015000    50030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17352e+04    5.98466e+04    4.12210e+04    3.73115e+03   -9.57785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83222e+04    3.79133e+05    9.46913e+05   -5.81831e+04   -7.30635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09218e+04   -5.86228e+06    1.18646e+06   -4.67582e+06   -4.23325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13953e+02   -2.11266e+02    7.21373e+00    5.16507e-06

           Step           Time
       25020000    50040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20295e+04    5.98506e+04    4.11520e+04    3.71306e+03   -9.46951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82445e+04    3.78576e+05    9.46048e+05   -5.81337e+04   -7.30173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09564e+04   -5.85876e+06    1.18078e+06   -4.67798e+06   -4.23313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12448e+02   -2.10908e+02   -4.26490e+01    5.09551e-06

           Step           Time
       25025000    50050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15389e+04    5.98068e+04    4.11300e+04    3.81692e+03   -9.54257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82467e+04    3.78349e+05    9.45902e+05   -5.81690e+04   -7.30095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13027e+04   -5.85856e+06    1.18084e+06   -4.67773e+06   -4.23305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12464e+02   -2.11163e+02   -2.55428e+01    5.17602e-06

           Step           Time
       25030000    50060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14303e+04    6.04931e+04    4.11406e+04    3.69715e+03   -9.54485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81978e+04    3.78421e+05    9.49174e+05   -5.81595e+04   -7.30747e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08940e+04   -5.86173e+06    1.18489e+06   -4.67684e+06   -4.23292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13537e+02   -2.11094e+02    1.99783e+01    5.20575e-06

           Step           Time
       25035000    50070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16945e+04    6.00123e+04    4.09568e+04    3.61808e+03   -9.47587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83732e+04    3.78246e+05    9.49057e+05   -5.81813e+04   -7.30750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10666e+04   -5.86213e+06    1.18188e+06   -4.68026e+06   -4.23284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.11252e+02    1.70000e+01    5.17387e-06

           Step           Time
       25040000    50080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15704e+04    6.01961e+04    4.12539e+04    3.67950e+03   -9.59808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84048e+04    3.78654e+05    9.50635e+05   -5.81560e+04   -7.30887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13642e+04   -5.86087e+06    1.18358e+06   -4.67729e+06   -4.23272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.11069e+02    6.24221e+01    5.13709e-06

           Step           Time
       25045000    50090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14813e+04    5.92106e+04    4.10707e+04    3.73708e+03   -9.49971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81195e+04    3.78173e+05    9.48096e+05   -5.81707e+04   -7.30902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11757e+04   -5.86563e+06    1.18170e+06   -4.68393e+06   -4.23271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.11175e+02   -3.55527e+01    5.15312e-06

           Step           Time
       25050000    50100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17717e+04    5.98920e+04    4.05421e+04    3.68925e+03   -9.28689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83807e+04    3.77759e+05    9.49353e+05   -5.81400e+04   -7.30888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10140e+04   -5.86391e+06    1.18285e+06   -4.68106e+06   -4.23264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12997e+02   -2.10953e+02    2.66449e+01    5.19661e-06

           Step           Time
       25055000    50110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15130e+04    6.04691e+04    4.10051e+04    3.65385e+03   -9.42608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80856e+04    3.77916e+05    9.43736e+05   -5.82373e+04   -7.30423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08439e+04   -5.86467e+06    1.18099e+06   -4.68367e+06   -4.23251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12506e+02   -2.11659e+02   -4.89136e+01    5.22975e-06

           Step           Time
       25060000    50120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19595e+04    6.02145e+04    4.10553e+04    3.60634e+03   -9.47093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81263e+04    3.77665e+05    9.43665e+05   -5.81666e+04   -7.30028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11433e+04   -5.86048e+06    1.18449e+06   -4.67599e+06   -4.23244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13431e+02   -2.11146e+02   -4.49318e+01    5.29018e-06

           Step           Time
       25065000    50130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13448e+04    6.05560e+04    4.09302e+04    3.58442e+03   -9.49323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83467e+04    3.78441e+05    9.48125e+05   -5.81578e+04   -7.30638e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12082e+04   -5.86149e+06    1.18335e+06   -4.67814e+06   -4.23236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13129e+02   -2.11082e+02    1.31858e+01    5.15398e-06

           Step           Time
       25070000    50140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16879e+04    6.00596e+04    4.14232e+04    3.61370e+03   -9.44867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81493e+04    3.77908e+05    9.45124e+05   -5.81396e+04   -7.29937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14554e+04   -5.85754e+06    1.18070e+06   -4.67684e+06   -4.23223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12427e+02   -2.10950e+02   -2.72695e+01    5.23519e-06

           Step           Time
       25075000    50150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17331e+04    6.03170e+04    4.11601e+04    3.77876e+03   -9.42705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83199e+04    3.77884e+05    9.45390e+05   -5.81305e+04   -7.29919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11953e+04   -5.85697e+06    1.18422e+06   -4.67275e+06   -4.23218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.10884e+02    1.72599e+00    5.23386e-06

           Step           Time
       25080000    50160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15851e+04    6.03585e+04    4.11867e+04    3.80321e+03   -9.51559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83277e+04    3.77642e+05    9.45048e+05   -5.81730e+04   -7.30029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10077e+04   -5.85902e+06    1.18383e+06   -4.67519e+06   -4.23211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13256e+02   -2.11193e+02   -1.75562e+01    5.16218e-06

           Step           Time
       25085000    50170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12961e+04    6.05844e+04    4.10262e+04    3.64443e+03   -9.54478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82864e+04    3.77646e+05    9.48034e+05   -5.82212e+04   -7.30598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08348e+04   -5.86239e+06    1.18363e+06   -4.67876e+06   -4.23202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.11542e+02    9.45572e+00    5.14886e-06

           Step           Time
       25090000    50180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13659e+04    6.01469e+04    4.11500e+04    3.56498e+03   -9.55676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82562e+04    3.77575e+05    9.44994e+05   -5.82106e+04   -7.30369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09705e+04   -5.86343e+06    1.18338e+06   -4.68005e+06   -4.23200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13138e+02   -2.11465e+02   -1.80612e+01    5.24715e-06

Writing checkpoint, step 25092800 at Wed Sep 11 12:35:36 2024


           Step           Time
       25095000    50190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21104e+04    6.02356e+04    4.10717e+04    3.73013e+03   -9.48758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82487e+04    3.77732e+05    9.45511e+05   -5.80776e+04   -7.30068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16268e+04   -5.85798e+06    1.18642e+06   -4.67155e+06   -4.23185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13942e+02   -2.10501e+02   -5.91632e+01    5.21390e-06

           Step           Time
       25100000    50200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18845e+04    6.00843e+04    4.11882e+04    3.57373e+03   -9.43208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81100e+04    3.78049e+05    9.48711e+05   -5.81055e+04   -7.30882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08826e+04   -5.86388e+06    1.18278e+06   -4.68110e+06   -4.23184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.10704e+02   -4.56233e+01    5.18053e-06

           Step           Time
       25105000    50210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18738e+04    5.94831e+04    4.10426e+04    3.65927e+03   -9.46971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83180e+04    3.78081e+05    9.48418e+05   -5.81462e+04   -7.30874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10840e+04   -5.86440e+06    1.18194e+06   -4.68246e+06   -4.23174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12755e+02   -2.10998e+02    7.36794e+00    5.19426e-06

           Step           Time
       25110000    50220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13432e+04    6.02074e+04    4.09517e+04    3.57053e+03   -9.36322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82499e+04    3.78714e+05    9.47818e+05   -5.81122e+04   -7.30338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10858e+04   -5.85892e+06    1.18305e+06   -4.67587e+06   -4.23161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.10752e+02    1.39494e+01    5.15000e-06

           Step           Time
       25115000    50230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13590e+04    6.00072e+04    4.11305e+04    3.52490e+03   -9.51240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84570e+04    3.78515e+05    9.45403e+05   -5.80830e+04   -7.30077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11771e+04   -5.85879e+06    1.18089e+06   -4.67791e+06   -4.23156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12477e+02   -2.10540e+02    1.38421e+01    5.14959e-06

Writing checkpoint, step 25115800 at Wed Sep 11 12:50:34 2024


           Step           Time
       25120000    50240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16137e+04    6.00371e+04    4.06886e+04    3.67185e+03   -9.47811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83629e+04    3.78015e+05    9.41856e+05   -5.80841e+04   -7.29817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10585e+04   -5.86042e+06    1.18027e+06   -4.68015e+06   -4.23146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12315e+02   -2.10548e+02   -1.03622e+02    5.17651e-06

           Step           Time
       25125000    50250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19969e+04    6.04546e+04    4.10048e+04    3.73607e+03   -9.65890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81206e+04    3.77643e+05    9.49338e+05   -5.81341e+04   -7.30800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10829e+04   -5.86241e+06    1.18233e+06   -4.68008e+06   -4.23131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12860e+02   -2.10910e+02    7.01659e+00    5.31808e-06

           Step           Time
       25130000    50260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20365e+04    6.03888e+04    4.10567e+04    3.68733e+03   -9.43726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81004e+04    3.76874e+05    9.47219e+05   -5.81220e+04   -7.29860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13973e+04   -5.85540e+06    1.18690e+06   -4.66850e+06   -4.23125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14068e+02   -2.10823e+02    8.63098e+00    5.25080e-06

           Step           Time
       25135000    50270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14228e+04    5.99295e+04    4.10668e+04    3.65885e+03   -9.63909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82637e+04    3.77936e+05    9.49289e+05   -5.82003e+04   -7.30985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11488e+04   -5.86498e+06    1.18013e+06   -4.68485e+06   -4.23106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12276e+02   -2.11390e+02    5.03900e+01    5.27474e-06

           Step           Time
       25140000    50280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20911e+04    6.01341e+04    4.09085e+04    3.60571e+03   -9.49846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82214e+04    3.78888e+05    9.51252e+05   -5.81203e+04   -7.30861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09086e+04   -5.86022e+06    1.18537e+06   -4.67485e+06   -4.23093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13664e+02   -2.10810e+02    3.67444e+01    5.19388e-06

           Step           Time
       25145000    50290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16251e+04    5.97259e+04    4.12449e+04    3.69740e+03   -9.31950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82972e+04    3.78573e+05    9.55473e+05   -5.82571e+04   -7.31479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11298e+04   -5.86260e+06    1.18347e+06   -4.67913e+06   -4.23096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13161e+02   -2.11803e+02    1.32316e+02    5.19586e-06

           Step           Time
       25150000    50300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15829e+04    5.95560e+04    4.09500e+04    3.65526e+03   -9.50012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82602e+04    3.78721e+05    9.46095e+05   -5.81786e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10204e+04   -5.86363e+06    1.18076e+06   -4.68287e+06   -4.23082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12443e+02   -2.11233e+02   -4.64960e+01    5.26837e-06

           Step           Time
       25155000    50310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15721e+04    5.95239e+04    4.12335e+04    3.61642e+03   -9.54607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81508e+04    3.78516e+05    9.50191e+05   -5.81518e+04   -7.30673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10086e+04   -5.86061e+06    1.18499e+06   -4.67562e+06   -4.23076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13564e+02   -2.11039e+02    4.72516e+01    5.23048e-06

           Step           Time
       25160000    50320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15424e+04    6.06035e+04    4.10247e+04    3.69693e+03   -9.70138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82769e+04    3.78270e+05    9.45313e+05   -5.81498e+04   -7.30125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11401e+04   -5.85923e+06    1.18466e+06   -4.67458e+06   -4.23065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13475e+02   -2.11024e+02    1.24635e+01    5.24081e-06

           Step           Time
       25165000    50330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16232e+04    5.96271e+04    4.09223e+04    3.71154e+03   -9.47032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81113e+04    3.78164e+05    9.47552e+05   -5.81148e+04   -7.30524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10686e+04   -5.86205e+06    1.17910e+06   -4.68295e+06   -4.23052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12004e+02   -2.10771e+02   -3.01344e+01    5.14204e-06

Writing checkpoint, step 25165400 at Wed Sep 11 13:05:37 2024


           Step           Time
       25170000    50340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19122e+04    5.98070e+04    4.11806e+04    3.64504e+03   -9.55719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83251e+04    3.78408e+05    9.45754e+05   -5.81112e+04   -7.30351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14160e+04   -5.86073e+06    1.18395e+06   -4.67678e+06   -4.23043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.10744e+02   -7.37966e+00    5.17527e-06

           Step           Time
       25175000    50350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15053e+04    5.95641e+04    4.11672e+04    3.77837e+03   -9.49724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82747e+04    3.78300e+05    9.47276e+05   -5.80905e+04   -7.30437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09391e+04   -5.86115e+06    1.18191e+06   -4.67924e+06   -4.23039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12747e+02   -2.10594e+02   -2.84548e+01    5.25145e-06

Writing checkpoint, step 25177700 at Wed Sep 11 13:20:45 2024


           Step           Time
       25180000    50360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12814e+04    6.02366e+04    4.11147e+04    3.70280e+03   -9.61264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82370e+04    3.77397e+05    9.41788e+05   -5.81152e+04   -7.29701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11629e+04   -5.85982e+06    1.18166e+06   -4.67816e+06   -4.23026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12681e+02   -2.10773e+02   -4.72400e+01    5.19599e-06

           Step           Time
       25185000    50370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15056e+04    5.97184e+04    4.12502e+04    3.64158e+03   -9.59316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84328e+04    3.78103e+05    9.44986e+05   -5.81632e+04   -7.30175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08632e+04   -5.86101e+06    1.18096e+06   -4.68005e+06   -4.23014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12497e+02   -2.11122e+02   -1.61716e+01    5.19257e-06

           Step           Time
       25190000    50380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15226e+04    5.98671e+04    4.10395e+04    3.75025e+03   -9.51369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83419e+04    3.78752e+05    9.46843e+05   -5.82782e+04   -7.30396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10191e+04   -5.86061e+06    1.18335e+06   -4.67726e+06   -4.23009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13130e+02   -2.11956e+02    3.01266e+01    5.23104e-06

Writing checkpoint, step 25191800 at Wed Sep 11 13:35:38 2024


           Step           Time
       25195000    50390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19325e+04    6.05199e+04    4.10061e+04    3.55305e+03   -9.58590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82332e+04    3.77119e+05    9.49215e+05   -5.81434e+04   -7.30444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12280e+04   -5.85936e+06    1.18391e+06   -4.67545e+06   -4.22992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13278e+02   -2.10978e+02   -3.11687e+01    5.20259e-06

Writing checkpoint, step 25197500 at Wed Sep 11 13:50:42 2024


           Step           Time
       25200000    50400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16694e+04    6.00966e+04    4.11152e+04    3.63887e+03   -9.62334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83017e+04    3.78840e+05    9.43419e+05   -5.82066e+04   -7.30265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06424e+04   -5.86275e+06    1.18587e+06   -4.67688e+06   -4.23003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13796e+02   -2.11436e+02   -6.16252e+00    5.28722e-06

           Step           Time
       25205000    50410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13333e+04    6.07168e+04    4.10248e+04    3.57103e+03   -9.29817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83271e+04    3.76738e+05    9.48635e+05   -5.81307e+04   -7.30479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10892e+04   -5.86078e+06    1.18077e+06   -4.68001e+06   -4.22982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12446e+02   -2.10886e+02   -1.26199e+01    5.17950e-06

           Step           Time
       25210000    50420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12352e+04    6.06093e+04    4.12155e+04    3.63555e+03   -9.49549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86375e+04    3.78034e+05    9.49488e+05   -5.81324e+04   -7.30319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11501e+04   -5.85681e+06    1.18402e+06   -4.67279e+06   -4.22971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13307e+02   -2.10898e+02    7.05835e+01    5.35715e-06

           Step           Time
       25215000    50430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18540e+04    6.01415e+04    4.10114e+04    3.69195e+03   -9.49865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83647e+04    3.77506e+05    9.46598e+05   -5.80949e+04   -7.30197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15414e+04   -5.85885e+06    1.18584e+06   -4.67301e+06   -4.22966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13789e+02   -2.10627e+02    1.01811e+01    5.18858e-06

           Step           Time
       25220000    50440.00000

Writing checkpoint, step 25220000 at Wed Sep 11 14:05:38 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19191e+04    5.93445e+04    4.09466e+04    3.59416e+03   -9.45239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84350e+04    3.78438e+05    9.49476e+05   -5.81288e+04   -7.31065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10599e+04   -5.86502e+06    1.18305e+06   -4.68197e+06   -4.22955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.10872e+02   -1.76005e+01    5.19783e-06

           Step           Time
       25225000    50450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13488e+04    6.00301e+04    4.09936e+04    3.69814e+03   -9.48258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86724e+04    3.77976e+05    9.47748e+05   -5.81887e+04   -7.30485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13260e+04   -5.86072e+06    1.18258e+06   -4.67814e+06   -4.22945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.11306e+02    2.47247e+01    5.22085e-06

           Step           Time
       25230000    50460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16941e+04    6.00868e+04    4.13404e+04    3.75357e+03   -9.66749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82728e+04    3.78595e+05    9.43283e+05   -5.81357e+04   -7.29867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10973e+04   -5.85835e+06    1.18254e+06   -4.67581e+06   -4.22935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.10922e+02   -3.81043e+01    5.16967e-06

           Step           Time
       25235000    50470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15290e+04    6.00616e+04    4.14015e+04    3.85598e+03   -9.52021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81378e+04    3.77588e+05    9.48480e+05   -5.81816e+04   -7.30918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08068e+04   -5.86502e+06    1.18346e+06   -4.68157e+06   -4.22933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13158e+02   -2.11255e+02    1.76227e+01    5.22315e-06

           Step           Time
       25240000    50480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17703e+04    5.98595e+04    4.09714e+04    3.76808e+03   -9.49367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82684e+04    3.77914e+05    9.43992e+05   -5.81335e+04   -7.30084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07208e+04   -5.86120e+06    1.18540e+06   -4.67579e+06   -4.22920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13673e+02   -2.10906e+02   -3.51525e+01    5.18907e-06

           Step           Time
       25245000    50490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16031e+04    6.07919e+04    4.10423e+04    3.75489e+03   -9.70596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80769e+04    3.77014e+05    9.50521e+05   -5.82362e+04   -7.30968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09332e+04   -5.86388e+06    1.18776e+06   -4.67612e+06   -4.22912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14296e+02   -2.11651e+02    4.12833e+01    5.28347e-06

           Step           Time
       25250000    50500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18723e+04    6.00892e+04    4.09511e+04    3.62599e+03   -9.52256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85154e+04    3.77829e+05    9.48782e+05   -5.81977e+04   -7.30312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10851e+04   -5.85809e+06    1.18502e+06   -4.67307e+06   -4.22896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13572e+02   -2.11371e+02    7.90836e+01    5.26818e-06

           Step           Time
       25255000    50510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18158e+04    6.05113e+04    4.10087e+04    3.64013e+03   -9.34884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83101e+04    3.77379e+05    9.44888e+05   -5.81644e+04   -7.30349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12174e+04   -5.86223e+06    1.18478e+06   -4.67745e+06   -4.22890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13508e+02   -2.11130e+02   -2.54220e+01    5.17664e-06

           Step           Time
       25260000    50520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18702e+04    5.96255e+04    4.10489e+04    3.57146e+03   -9.39581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82142e+04    3.78672e+05    9.51554e+05   -5.81528e+04   -7.30883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11741e+04   -5.86065e+06    1.18464e+06   -4.67601e+06   -4.22882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13470e+02   -2.11046e+02    5.54171e+01    5.25932e-06

           Step           Time
       25265000    50530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19801e+04    6.02958e+04    4.09848e+04    3.57212e+03   -9.51289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82499e+04    3.77459e+05    9.52048e+05   -5.81962e+04   -7.31084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12847e+04   -5.86267e+06    1.18267e+06   -4.68000e+06   -4.22873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.11361e+02    4.16139e+01    5.21761e-06

           Step           Time
       25270000    50540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13117e+04    6.03703e+04    4.10827e+04    3.72387e+03   -9.47002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84609e+04    3.77722e+05    9.45120e+05   -5.81435e+04   -7.30451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11467e+04   -5.86319e+06    1.18713e+06   -4.67606e+06   -4.22872e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14130e+02   -2.10979e+02   -2.74785e+01    5.19072e-06

           Step           Time
       25275000    50550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13087e+04    6.03528e+04    4.09585e+04    3.53138e+03   -9.49535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84896e+04    3.78086e+05    9.48355e+05   -5.81468e+04   -7.30488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13825e+04   -5.86006e+06    1.18484e+06   -4.67522e+06   -4.22866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13523e+02   -2.11002e+02    1.91251e+01    5.26701e-06

           Step           Time
       25280000    50560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13211e+04    5.97000e+04    4.08704e+04    3.60355e+03   -9.49949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82651e+04    3.78355e+05    9.48822e+05   -5.81218e+04   -7.30828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10738e+04   -5.86389e+06    1.18384e+06   -4.68005e+06   -4.22848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13258e+02   -2.10822e+02   -3.68402e+00    5.20260e-06

           Step           Time
       25285000    50570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15445e+04    6.00339e+04    4.13514e+04    3.53176e+03   -9.51846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84012e+04    3.77829e+05    9.47851e+05   -5.81851e+04   -7.30640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09615e+04   -5.86260e+06    1.18510e+06   -4.67751e+06   -4.22844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13591e+02   -2.11280e+02    1.82454e+01    5.21204e-06

           Step           Time
       25290000    50580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14488e+04    5.96475e+04    4.09633e+04    3.61305e+03   -9.52671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81956e+04    3.78244e+05    9.43665e+05   -5.80592e+04   -7.30083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11740e+04   -5.86146e+06    1.17879e+06   -4.68267e+06   -4.22841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11924e+02   -2.10368e+02   -7.23454e+01    5.24769e-06

           Step           Time
       25295000    50590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17813e+04    6.02541e+04    4.11044e+04    3.72304e+03   -9.48515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81997e+04    3.76947e+05    9.43944e+05   -5.81606e+04   -7.30173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11111e+04   -5.86231e+06    1.18564e+06   -4.67667e+06   -4.22828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13735e+02   -2.11103e+02   -3.82518e+01    5.18248e-06

           Step           Time
       25300000    50600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10718e+04    6.02580e+04    4.09013e+04    3.82409e+03   -9.33437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85191e+04    3.77984e+05    9.43304e+05   -5.82014e+04   -7.30046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11732e+04   -5.86096e+06    1.18324e+06   -4.67772e+06   -4.22822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.11398e+02   -2.35456e+01    5.22397e-06

           Step           Time
       25305000    50610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16507e+04    6.06804e+04    4.09878e+04    3.64382e+03   -9.47355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82065e+04    3.77661e+05    9.48444e+05   -5.81241e+04   -7.30493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08713e+04   -5.86039e+06    1.18272e+06   -4.67766e+06   -4.22809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12964e+02   -2.10838e+02   -2.74665e-01    5.19369e-06

           Step           Time
       25310000    50620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18432e+04    5.95947e+04    4.08144e+04    3.64654e+03   -9.43134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81186e+04    3.78451e+05    9.51107e+05   -5.81983e+04   -7.31314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08510e+04   -5.86635e+06    1.17904e+06   -4.68730e+06   -4.22802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11990e+02   -2.11376e+02    2.04179e+01    5.29385e-06

           Step           Time
       25315000    50630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17179e+04    6.00114e+04    4.11330e+04    3.76010e+03   -9.62288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83846e+04    3.78441e+05    9.43418e+05   -5.80984e+04   -7.29697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14361e+04   -5.85639e+06    1.18444e+06   -4.67195e+06   -4.22792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.10652e+02   -2.47408e+01    5.24852e-06

           Step           Time
       25320000    50640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15490e+04    5.98323e+04    4.09196e+04    3.59154e+03   -9.58520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82541e+04    3.77787e+05    9.50634e+05   -5.81719e+04   -7.30902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11738e+04   -5.86303e+06    1.17842e+06   -4.68462e+06   -4.22781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11824e+02   -2.11184e+02    6.95445e+01    5.27867e-06

           Step           Time
       25325000    50650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15573e+04    6.03109e+04    4.12380e+04    3.90101e+03   -9.71147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84856e+04    3.78800e+05    9.47662e+05   -5.81172e+04   -7.30266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09820e+04   -5.85756e+06    1.18317e+06   -4.67439e+06   -4.22775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13081e+02   -2.10788e+02   -2.84670e-01    5.22515e-06

           Step           Time
       25330000    50660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13955e+04    5.98910e+04    4.10543e+04    3.75244e+03   -9.48457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83941e+04    3.78931e+05    9.49340e+05   -5.81153e+04   -7.30715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11269e+04   -5.86086e+06    1.18124e+06   -4.67963e+06   -4.22773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12570e+02   -2.10774e+02    5.57725e+01    5.20310e-06

           Step           Time
       25335000    50670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19106e+04    5.98774e+04    4.09400e+04    3.58425e+03   -9.50179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81630e+04    3.78724e+05    9.49632e+05   -5.81084e+04   -7.30798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13109e+04   -5.86144e+06    1.17912e+06   -4.68232e+06   -4.22757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12011e+02   -2.10724e+02   -3.63034e+01    5.17405e-06

           Step           Time
       25340000    50680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13996e+04    6.06530e+04    4.10195e+04    3.66722e+03   -9.58328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80514e+04    3.78053e+05    9.42986e+05   -5.81391e+04   -7.29765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12173e+04   -5.85832e+06    1.17831e+06   -4.68001e+06   -4.22750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11795e+02   -2.10947e+02   -4.11869e+01    5.21129e-06

Writing checkpoint, step 25342900 at Wed Sep 11 14:20:33 2024


           Step           Time
       25345000    50690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18009e+04    6.06226e+04    4.09384e+04    3.73519e+03   -9.49977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81046e+04    3.78334e+05    9.45640e+05   -5.82009e+04   -7.30054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11280e+04   -5.85794e+06    1.18381e+06   -4.67413e+06   -4.22748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.11395e+02    1.01621e+01    5.29891e-06

           Step           Time
       25350000    50700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15125e+04    6.04796e+04    4.11811e+04    3.62657e+03   -9.52446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83389e+04    3.78573e+05    9.46837e+05   -5.81312e+04   -7.30292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09972e+04   -5.85903e+06    1.18492e+06   -4.67410e+06   -4.22747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13545e+02   -2.10890e+02    1.74896e+01    5.21764e-06

           Step           Time
       25355000    50710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18580e+04    5.98465e+04    4.10615e+04    3.54864e+03   -9.54313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83529e+04    3.78111e+05    9.49655e+05   -5.81671e+04   -7.30595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11362e+04   -5.86009e+06    1.18165e+06   -4.67844e+06   -4.22732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.11150e+02    2.55449e+01    5.17304e-06

           Step           Time
       25360000    50720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17670e+04    6.08059e+04    4.10927e+04    3.81963e+03   -9.44745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82722e+04    3.78296e+05    9.47021e+05   -5.81364e+04   -7.30256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09086e+04   -5.85816e+06    1.18445e+06   -4.67371e+06   -4.22730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13421e+02   -2.10927e+02    2.69627e+01    5.19657e-06

           Step           Time
       25365000    50730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13476e+04    5.97631e+04    4.08067e+04    3.78437e+03   -9.36740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81747e+04    3.78896e+05    9.47971e+05   -5.81729e+04   -7.30387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10555e+04   -5.85961e+06    1.18053e+06   -4.67908e+06   -4.22719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12383e+02   -2.11192e+02    9.03815e+00    5.27230e-06

           Step           Time
       25370000    50740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16792e+04    5.97119e+04    4.12891e+04    3.77203e+03   -9.55222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84141e+04    3.78821e+05    9.45541e+05   -5.80894e+04   -7.30310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07991e+04   -5.86072e+06    1.18546e+06   -4.67526e+06   -4.22716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13688e+02   -2.10586e+02   -1.65638e+01    5.28324e-06

           Step           Time
       25375000    50750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17021e+04    5.96261e+04    4.10807e+04    3.59143e+03   -9.53998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83390e+04    3.79544e+05    9.48864e+05   -5.80796e+04   -7.30785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10576e+04   -5.86167e+06    1.18004e+06   -4.68162e+06   -4.22692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12255e+02   -2.10516e+02    2.23728e+01    5.20536e-06

           Step           Time
       25380000    50760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18479e+04    6.02260e+04    4.07779e+04    3.60783e+03   -9.56552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81647e+04    3.77563e+05    9.47828e+05   -5.81817e+04   -7.30480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13249e+04   -5.86120e+06    1.18109e+06   -4.68012e+06   -4.22692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12530e+02   -2.11256e+02    7.10929e+00    5.21523e-06

           Step           Time
       25385000    50770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11074e+04    5.96899e+04    4.10627e+04    3.74272e+03   -9.41797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81478e+04    3.78977e+05    9.45065e+05   -5.81271e+04   -7.30340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07962e+04   -5.86236e+06    1.18147e+06   -4.68089e+06   -4.22685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.10860e+02   -3.21229e+01    5.21935e-06

           Step           Time
       25390000    50780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14549e+04    6.00643e+04    4.11422e+04    3.77719e+03   -9.43159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84302e+04    3.78448e+05    9.45914e+05   -5.80755e+04   -7.30258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11161e+04   -5.85974e+06    1.18395e+06   -4.67579e+06   -4.22673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13287e+02   -2.10486e+02    5.34376e+00    5.20493e-06

           Step           Time
       25395000    50790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18376e+04    5.99532e+04    4.10542e+04    3.69969e+03   -9.36866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80382e+04    3.77740e+05    9.45781e+05   -5.81652e+04   -7.30298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08477e+04   -5.86157e+06    1.18131e+06   -4.68026e+06   -4.22664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12589e+02   -2.11136e+02   -6.64323e+01    5.17810e-06

           Step           Time
       25400000    50800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17800e+04    6.01520e+04    4.10579e+04    3.52438e+03   -9.70541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83208e+04    3.78926e+05    9.49517e+05   -5.80894e+04   -7.30844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13302e+04   -5.86162e+06    1.18521e+06   -4.67642e+06   -4.22657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13620e+02   -2.10587e+02    2.90582e+01    5.19233e-06

           Step           Time
       25405000    50810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15423e+04    5.94352e+04    4.11001e+04    3.67354e+03   -9.60180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82693e+04    3.78517e+05    9.48485e+05   -5.80892e+04   -7.30777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12424e+04   -5.86319e+06    1.18275e+06   -4.68045e+06   -4.22657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.10585e+02   -1.81399e+01    5.16629e-06

           Step           Time
       25410000    50820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16220e+04    5.99695e+04    4.09483e+04    3.73247e+03   -9.42061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82912e+04    3.79143e+05    9.42513e+05   -5.81357e+04   -7.30247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11493e+04   -5.86266e+06    1.18496e+06   -4.67770e+06   -4.22649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13557e+02   -2.10922e+02   -7.89288e+01    5.13568e-06

           Step           Time
       25415000    50830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15560e+04    6.03614e+04    4.08937e+04    3.62335e+03   -9.48357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82869e+04    3.78139e+05    9.48851e+05   -5.80792e+04   -7.30462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10111e+04   -5.85946e+06    1.18610e+06   -4.67336e+06   -4.22641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13858e+02   -2.10513e+02    3.04627e+01    5.29093e-06

           Step           Time
       25420000    50840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14881e+04    6.04088e+04    4.09756e+04    3.58252e+03   -9.29932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82311e+04    3.78937e+05    9.51409e+05   -5.80799e+04   -7.30848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08218e+04   -5.86000e+06    1.18399e+06   -4.67601e+06   -4.22630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.10518e+02    5.85948e+01    5.19167e-06

           Step           Time
       25425000    50850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17517e+04    6.03524e+04    4.06767e+04    3.80136e+03   -9.42541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80821e+04    3.78043e+05    9.50566e+05   -5.80720e+04   -7.30539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11255e+04   -5.85849e+06    1.18230e+06   -4.67619e+06   -4.22621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12851e+02   -2.10461e+02    9.91753e+00    5.22156e-06

           Step           Time
       25430000    50860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21500e+04    6.00974e+04    4.08880e+04    3.71183e+03   -9.43598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80113e+04    3.77431e+05    9.50070e+05   -5.81423e+04   -7.31048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07972e+04   -5.86490e+06    1.18578e+06   -4.67913e+06   -4.22610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13771e+02   -2.10970e+02   -2.25691e+01    5.18588e-06

           Step           Time
       25435000    50870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18191e+04    5.99598e+04    4.10996e+04    3.85077e+03   -9.37458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82541e+04    3.76792e+05    9.46241e+05   -5.81359e+04   -7.29773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12894e+04   -5.85594e+06    1.18164e+06   -4.67430e+06   -4.22609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.10924e+02   -1.56963e+01    5.17036e-06

           Step           Time
       25440000    50880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14174e+04    5.96783e+04    4.15333e+04    3.65030e+03   -9.52751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83457e+04    3.78234e+05    9.49719e+05   -5.81073e+04   -7.30517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10131e+04   -5.85922e+06    1.18104e+06   -4.67817e+06   -4.22600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12519e+02   -2.10716e+02    3.17968e+01    5.20822e-06

           Step           Time
       25445000    50890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18305e+04    6.04876e+04    4.09534e+04    3.55897e+03   -9.27163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80234e+04    3.78571e+05    9.49646e+05   -5.81474e+04   -7.30604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13151e+04   -5.85907e+06    1.17930e+06   -4.67977e+06   -4.22581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12057e+02   -2.11007e+02    1.71276e+01    5.18565e-06

           Step           Time
       25450000    50900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16580e+04    6.07388e+04    4.09387e+04    3.67178e+03   -9.45077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83601e+04    3.78125e+05    9.45645e+05   -5.81758e+04   -7.30399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12674e+04   -5.86121e+06    1.18713e+06   -4.67408e+06   -4.22580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14129e+02   -2.11213e+02    1.34119e+01    5.21551e-06

           Step           Time
       25455000    50910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17781e+04    6.03009e+04    4.08199e+04    3.79137e+03   -9.44811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84162e+04    3.78056e+05    9.47858e+05   -5.81483e+04   -7.30289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07764e+04   -5.85869e+06    1.18283e+06   -4.67586e+06   -4.22570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.11014e+02   -6.15462e+00    5.17200e-06

           Step           Time
       25460000    50920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13221e+04    6.08997e+04    4.09766e+04    3.59710e+03   -9.18851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82440e+04    3.77893e+05    9.47383e+05   -5.81155e+04   -7.30036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12972e+04   -5.85605e+06    1.18521e+06   -4.67084e+06   -4.22558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13622e+02   -2.10776e+02    3.84570e+01    5.23810e-06

           Step           Time
       25465000    50930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16256e+04    6.00041e+04    4.10325e+04    3.58418e+03   -9.25025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83858e+04    3.77905e+05    9.47114e+05   -5.81687e+04   -7.30623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10114e+04   -5.86298e+06    1.18408e+06   -4.67890e+06   -4.22560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.11161e+02   -1.71270e+01    5.14749e-06

           Step           Time
       25470000    50940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18003e+04    5.99228e+04    4.10129e+04    3.66822e+03   -9.33816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81090e+04    3.78522e+05    9.46489e+05   -5.81720e+04   -7.30562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11080e+04   -5.86249e+06    1.18310e+06   -4.67940e+06   -4.22552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.11185e+02   -5.94409e+01    5.17912e-06

           Step           Time
       25475000    50950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17576e+04    6.02873e+04    4.10948e+04    3.77125e+03   -9.34089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82545e+04    3.79030e+05    9.49015e+05   -5.82276e+04   -7.30782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09275e+04   -5.86125e+06    1.18275e+06   -4.67850e+06   -4.22543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.11589e+02    1.88663e+01    5.16678e-06

           Step           Time
       25480000    50960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18608e+04    6.00250e+04    4.11366e+04    3.76918e+03   -9.30650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83291e+04    3.77485e+05    9.49090e+05   -5.80946e+04   -7.30525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11287e+04   -5.85983e+06    1.18481e+06   -4.67502e+06   -4.22535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13516e+02   -2.10625e+02   -5.20655e+00    5.23561e-06

           Step           Time
       25485000    50970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16177e+04    6.00900e+04    4.08487e+04    3.62862e+03   -9.26407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83826e+04    3.79130e+05    9.47112e+05   -5.81387e+04   -7.30636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09933e+04   -5.86196e+06    1.18264e+06   -4.67932e+06   -4.22523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.10944e+02    4.06000e+00    5.17558e-06

           Step           Time
       25490000    50980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16522e+04    6.00446e+04    4.10259e+04    3.67721e+03   -9.56394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82128e+04    3.78727e+05    9.50704e+05   -5.81447e+04   -7.31059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08792e+04   -5.86338e+06    1.18248e+06   -4.68090e+06   -4.22508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.10987e+02    1.22423e+01    5.19995e-06

           Step           Time
       25495000    50990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16081e+04    6.02932e+04    4.09558e+04    3.63188e+03   -9.41593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83910e+04    3.79211e+05    9.49650e+05   -5.81408e+04   -7.30793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10285e+04   -5.86072e+06    1.18401e+06   -4.67671e+06   -4.22502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13304e+02   -2.10959e+02   -1.36084e+01    5.16426e-06

Writing checkpoint, step 25498700 at Wed Sep 11 14:35:34 2024


           Step           Time
       25500000    51000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13223e+04    5.94778e+04    4.12146e+04    3.62639e+03   -9.33203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81954e+04    3.78886e+05    9.46608e+05   -5.81501e+04   -7.30215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10002e+04   -5.85930e+06    1.18169e+06   -4.67761e+06   -4.22502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12691e+02   -2.11026e+02   -6.26596e+00    5.29937e-06

           Step           Time
       25505000    51010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16534e+04    6.02517e+04    4.13889e+04    3.65279e+03   -9.46031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84805e+04    3.78358e+05    9.47898e+05   -5.82062e+04   -7.30544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10448e+04   -5.86038e+06    1.18122e+06   -4.67916e+06   -4.22486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12566e+02   -2.11433e+02    3.69494e+01    5.15106e-06

           Step           Time
       25510000    51020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11469e+04    5.99486e+04    4.09823e+04    3.79017e+03   -9.36728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83946e+04    3.78228e+05    9.48213e+05   -5.81873e+04   -7.30673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09439e+04   -5.86263e+06    1.18257e+06   -4.68007e+06   -4.22485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12922e+02   -2.11296e+02    7.66549e+00    5.16337e-06

           Step           Time
       25515000    51030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19179e+04    6.06583e+04    4.10358e+04    3.62907e+03   -9.50702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83155e+04    3.78241e+05    9.48739e+05   -5.81886e+04   -7.30451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11294e+04   -5.85854e+06    1.18105e+06   -4.67749e+06   -4.22469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12520e+02   -2.11306e+02    1.15559e+01    5.18181e-06

           Step           Time
       25520000    51040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19117e+04    5.98205e+04    4.09053e+04    3.60624e+03   -9.32709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81564e+04    3.78562e+05    9.46693e+05   -5.81025e+04   -7.30061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10578e+04   -5.85732e+06    1.18094e+06   -4.67638e+06   -4.22462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12492e+02   -2.10682e+02   -8.71463e+00    5.25441e-06

           Step           Time
       25525000    51050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13510e+04    6.01317e+04    4.09157e+04    3.62321e+03   -9.32712e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82799e+04    3.78825e+05    9.52046e+05   -5.81517e+04   -7.31070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10944e+04   -5.86191e+06    1.18462e+06   -4.67729e+06   -4.22457e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.11038e+02    6.29973e+01    5.07310e-06

           Step           Time
       25530000    51060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16096e+04    6.01411e+04    4.13422e+04    3.70259e+03   -9.44793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82800e+04    3.78179e+05    9.46161e+05   -5.81670e+04   -7.30375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11324e+04   -5.86082e+06    1.18258e+06   -4.67824e+06   -4.22445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12925e+02   -2.11149e+02   -1.07796e+01    5.17807e-06

           Step           Time
       25535000    51070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15038e+04    6.02539e+04    4.13052e+04    3.60788e+03   -9.60207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84164e+04    3.78277e+05    9.43595e+05   -5.81183e+04   -7.30173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09211e+04   -5.86157e+06    1.18175e+06   -4.67982e+06   -4.22440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.10796e+02   -2.05216e+01    5.18947e-06

           Step           Time
       25540000    51080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20804e+04    5.97311e+04    4.10939e+04    3.52895e+03   -9.55458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83462e+04    3.76808e+05    9.50993e+05   -5.81690e+04   -7.30397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13754e+04   -5.85773e+06    1.18320e+06   -4.67454e+06   -4.22439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.11163e+02    3.29571e+01    5.23265e-06

           Step           Time
       25545000    51090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15232e+04    5.97996e+04    4.12434e+04    3.75146e+03   -9.37464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85693e+04    3.77813e+05    9.46714e+05   -5.81416e+04   -7.30144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11075e+04   -5.85843e+06    1.18084e+06   -4.67759e+06   -4.22420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12465e+02   -2.10965e+02    1.54158e+01    5.19895e-06

           Step           Time
       25550000    51100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14353e+04    6.10262e+04    4.10983e+04    3.77746e+03   -9.63127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83160e+04    3.78443e+05    9.45295e+05   -5.81773e+04   -7.29942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12870e+04   -5.85655e+06    1.18253e+06   -4.67402e+06   -4.22406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12912e+02   -2.11224e+02    1.61911e+01    5.17169e-06

           Step           Time
       25555000    51110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17715e+04    6.00133e+04    4.10559e+04    3.77462e+03   -9.50472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81117e+04    3.78589e+05    9.47906e+05   -5.82014e+04   -7.30517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11687e+04   -5.86049e+06    1.18275e+06   -4.67773e+06   -4.22398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.11399e+02    1.39180e+01    5.16602e-06

           Step           Time
       25560000    51120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17842e+04    6.00403e+04    4.11770e+04    3.62017e+03   -9.42381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81734e+04    3.78619e+05    9.46979e+05   -5.81248e+04   -7.30162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09324e+04   -5.85784e+06    1.18215e+06   -4.67570e+06   -4.22395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12810e+02   -2.10843e+02   -3.08598e+01    5.14143e-06

           Step           Time
       25565000    51130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15632e+04    5.96957e+04    4.11810e+04    3.66632e+03   -9.39955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81611e+04    3.78208e+05    9.45819e+05   -5.80952e+04   -7.30141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10037e+04   -5.85961e+06    1.18041e+06   -4.67920e+06   -4.22386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12352e+02   -2.10628e+02   -7.14598e+01    5.06966e-06

           Step           Time
       25570000    51140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22221e+04    6.02264e+04    4.10327e+04    3.61586e+03   -9.44259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80579e+04    3.78660e+05    9.51011e+05   -5.81194e+04   -7.30603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13143e+04   -5.85745e+06    1.18325e+06   -4.67420e+06   -4.22374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13103e+02   -2.10804e+02   -5.19148e+00    5.17463e-06

           Step           Time
       25575000    51150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18756e+04    6.02835e+04    4.11791e+04    3.76554e+03   -9.47691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82367e+04    3.78142e+05    9.45839e+05   -5.82158e+04   -7.30560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09077e+04   -5.86307e+06    1.18134e+06   -4.68172e+06   -4.22360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.11503e+02   -2.78913e+01    5.11893e-06

           Step           Time
       25580000    51160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18548e+04    5.95330e+04    4.10304e+04    3.62608e+03   -9.48031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80762e+04    3.78566e+05    9.46127e+05   -5.82047e+04   -7.31002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11218e+04   -5.86777e+06    1.18144e+06   -4.68632e+06   -4.22356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.11422e+02   -4.29780e+01    5.15537e-06

           Step           Time
       25585000    51170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09690e+04    6.00026e+04    4.11058e+04    3.65161e+03   -9.52025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84204e+04    3.78982e+05    9.52249e+05   -5.81795e+04   -7.31484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12950e+04   -5.86586e+06    1.18135e+06   -4.68452e+06   -4.22342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12599e+02   -2.11240e+02    5.34122e+01    5.09022e-06

           Step           Time
       25590000    51180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21705e+04    6.08444e+04    4.12109e+04    3.63068e+03   -9.39700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82371e+04    3.77971e+05    9.45066e+05   -5.81581e+04   -7.30117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08588e+04   -5.85873e+06    1.18373e+06   -4.67500e+06   -4.22333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.11085e+02   -1.60689e+01    5.13587e-06

           Step           Time
       25595000    51190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15424e+04    6.01223e+04    4.06926e+04    3.63183e+03   -9.43441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81301e+04    3.78082e+05    9.49530e+05   -5.82686e+04   -7.31142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10481e+04   -5.86634e+06    1.18242e+06   -4.68392e+06   -4.22330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.11886e+02    1.42474e+01    5.15415e-06

           Step           Time
       25600000    51200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16502e+04    6.04321e+04    4.09306e+04    3.60547e+03   -9.45359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84313e+04    3.78904e+05    9.46909e+05   -5.81059e+04   -7.30264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09162e+04   -5.85842e+06    1.18657e+06   -4.67185e+06   -4.22323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13982e+02   -2.10706e+02   -5.35213e+00    5.36324e-06

           Step           Time
       25605000    51210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18389e+04    5.95804e+04    4.09738e+04    3.71765e+03   -9.49256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83404e+04    3.78937e+05    9.47737e+05   -5.80856e+04   -7.30284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13719e+04   -5.85792e+06    1.18119e+06   -4.67673e+06   -4.22307e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12558e+02   -2.10559e+02    4.48028e+00    5.28863e-06

           Step           Time
       25610000    51220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13625e+04    6.02295e+04    4.12530e+04    3.67013e+03   -9.50687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83921e+04    3.78439e+05    9.46679e+05   -5.80682e+04   -7.30482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11398e+04   -5.86123e+06    1.18335e+06   -4.67789e+06   -4.22304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.10433e+02   -2.22706e+01    5.21793e-06

           Step           Time
       25615000    51230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19735e+04    6.00459e+04    4.07843e+04    3.53346e+03   -9.45640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83229e+04    3.78306e+05    9.49461e+05   -5.81655e+04   -7.30686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09539e+04   -5.86110e+06    1.17994e+06   -4.68116e+06   -4.22286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12227e+02   -2.11138e+02    5.05784e+00    5.18691e-06

           Step           Time
       25620000    51240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12047e+04    6.04318e+04    4.12679e+04    3.69536e+03   -9.15293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82140e+04    3.78839e+05    9.52007e+05   -5.81747e+04   -7.31492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07623e+04   -5.86583e+06    1.18434e+06   -4.68149e+06   -4.22288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13392e+02   -2.11205e+02    6.54985e+01    5.16587e-06

           Step           Time
       25625000    51250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13928e+04    5.99718e+04    4.08315e+04    3.59299e+03   -9.44885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82077e+04    3.78958e+05    9.46608e+05   -5.81447e+04   -7.30611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12482e+04   -5.86289e+06    1.18324e+06   -4.67965e+06   -4.22282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.10987e+02   -8.84689e-01    5.26689e-06

           Step           Time
       25630000    51260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17870e+04    6.03620e+04    4.11311e+04    3.65032e+03   -9.45694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82201e+04    3.78874e+05    9.47368e+05   -5.80543e+04   -7.30156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11890e+04   -5.85648e+06    1.18438e+06   -4.67210e+06   -4.22276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13402e+02   -2.10333e+02    6.02098e+00    5.24549e-06

           Step           Time
       25635000    51270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20155e+04    5.96300e+04    4.12572e+04    3.70757e+03   -9.37576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80949e+04    3.79525e+05    9.50960e+05   -5.81716e+04   -7.30907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11749e+04   -5.86025e+06    1.18226e+06   -4.67799e+06   -4.22260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12840e+02   -2.11182e+02    4.53658e+01    5.20959e-06

           Step           Time
       25640000    51280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17877e+04    6.02522e+04    4.09847e+04    3.72821e+03   -9.48923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83563e+04    3.79055e+05    9.47525e+05   -5.81045e+04   -7.30735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13177e+04   -5.86194e+06    1.17978e+06   -4.68216e+06   -4.22254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12185e+02   -2.10696e+02   -1.28684e+01    5.11498e-06

           Step           Time
       25645000    51290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16691e+04    6.03551e+04    4.14301e+04    3.61017e+03   -9.48489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81343e+04    3.78095e+05    9.49005e+05   -5.81354e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10457e+04   -5.86007e+06    1.18350e+06   -4.67657e+06   -4.22248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13168e+02   -2.10920e+02    7.56353e+00    5.14897e-06

           Step           Time
       25650000    51300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20681e+04    5.94900e+04    4.10088e+04    3.53763e+03   -9.63049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83503e+04    3.77929e+05    9.48514e+05   -5.81212e+04   -7.30478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11590e+04   -5.86048e+06    1.18250e+06   -4.67797e+06   -4.22232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.10817e+02   -1.08026e+01    5.15259e-06

           Step           Time
       25655000    51310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21288e+04    5.93157e+04    4.09572e+04    3.67200e+03   -9.57997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82024e+04    3.78975e+05    9.52384e+05   -5.82411e+04   -7.31359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08341e+04   -5.86494e+06    1.18194e+06   -4.68300e+06   -4.22229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12757e+02   -2.11687e+02    4.55092e+01    5.20517e-06

           Step           Time
       25660000    51320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15896e+04    5.95364e+04    4.13681e+04    3.63338e+03   -9.56519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85149e+04    3.77654e+05    9.41706e+05   -5.81303e+04   -7.29363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10352e+04   -5.85628e+06    1.18724e+06   -4.66904e+06   -4.22227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14159e+02   -2.10883e+02   -1.78615e+01    5.24922e-06

Writing checkpoint, step 25664800 at Wed Sep 11 14:50:34 2024


           Step           Time
       25665000    51330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22692e+04    6.02838e+04    4.11092e+04    3.72282e+03   -9.50520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82873e+04    3.77432e+05    9.43119e+05   -5.80831e+04   -7.29528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11168e+04   -5.85553e+06    1.18053e+06   -4.67500e+06   -4.22204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12383e+02   -2.10541e+02   -6.14865e+01    5.19485e-06

           Step           Time
       25670000    51340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14020e+04    6.01578e+04    4.09230e+04    3.62989e+03   -9.36679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83103e+04    3.77653e+05    9.48428e+05   -5.81818e+04   -7.30857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08716e+04   -5.86474e+06    1.18312e+06   -4.68163e+06   -4.22200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.11257e+02    1.55786e+01    5.23317e-06

           Step           Time
       25675000    51350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17657e+04    5.93293e+04    4.12060e+04    3.69678e+03   -9.43412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81405e+04    3.77894e+05    9.49392e+05   -5.81256e+04   -7.31128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09399e+04   -5.86647e+06    1.18311e+06   -4.68336e+06   -4.22190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.10849e+02   -2.22169e+01    5.18252e-06

Writing checkpoint, step 25679700 at Wed Sep 11 15:05:50 2024


           Step           Time
       25680000    51360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17124e+04    5.99965e+04    4.09883e+04    3.65034e+03   -9.57529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84812e+04    3.77727e+05    9.44166e+05   -5.81357e+04   -7.30386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06674e+04   -5.86418e+06    1.18069e+06   -4.68349e+06   -4.22182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12425e+02   -2.10922e+02   -7.53952e+01    5.13267e-06

           Step           Time
       25685000    51370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18685e+04    5.98922e+04    4.10785e+04    3.74133e+03   -9.58868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81842e+04    3.78147e+05    9.49303e+05   -5.81451e+04   -7.30422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10382e+04   -5.85870e+06    1.18269e+06   -4.67601e+06   -4.22170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.10991e+02    3.66935e+01    5.13977e-06

           Step           Time
       25690000    51380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11761e+04    5.95254e+04    4.08607e+04    3.67379e+03   -9.54999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83497e+04    3.78092e+05    9.51126e+05   -5.82287e+04   -7.31333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07858e+04   -5.86752e+06    1.18179e+06   -4.68573e+06   -4.22172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.11596e+02    6.17146e+01    5.23723e-06

           Step           Time
       25695000    51390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18023e+04    6.03036e+04    4.11262e+04    3.49496e+03   -9.51199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82942e+04    3.77504e+05    9.53567e+05   -5.82095e+04   -7.31674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10801e+04   -5.86728e+06    1.18485e+06   -4.68243e+06   -4.22153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13527e+02   -2.11457e+02    4.03122e+01    5.26206e-06

           Step           Time
       25700000    51400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19020e+04    6.07376e+04    4.07301e+04    3.65791e+03   -9.35466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83648e+04    3.77754e+05    9.46078e+05   -5.81588e+04   -7.29993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11712e+04   -5.85705e+06    1.18438e+06   -4.67267e+06   -4.22141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.11089e+02    3.24816e+01    5.25222e-06

           Step           Time
       25705000    51410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18697e+04    5.94422e+04    4.13822e+04    3.70009e+03   -9.61067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86124e+04    3.78377e+05    9.49284e+05   -5.82184e+04   -7.30849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07176e+04   -5.86294e+06    1.17895e+06   -4.68399e+06   -4.22138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11965e+02   -2.11522e+02    3.84384e+01    5.16604e-06

Writing checkpoint, step 25705300 at Wed Sep 11 15:20:33 2024


           Step           Time
       25710000    51420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15912e+04    6.02241e+04    4.07748e+04    3.58040e+03   -9.38704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78818e+04    3.78361e+05    9.47656e+05   -5.81959e+04   -7.30716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11657e+04   -5.86350e+06    1.18304e+06   -4.68046e+06   -4.22133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.11358e+02   -1.33006e-02    5.23280e-06

           Step           Time
       25715000    51430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20201e+04    6.04339e+04    4.11294e+04    3.53674e+03   -9.42249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82811e+04    3.76996e+05    9.47217e+05   -5.80960e+04   -7.30212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10203e+04   -5.85900e+06    1.18170e+06   -4.67730e+06   -4.22120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12693e+02   -2.10635e+02   -1.16208e+01    5.22054e-06

           Step           Time
       25720000    51440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16052e+04    5.98316e+04    4.10402e+04    3.49333e+03   -9.43804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82599e+04    3.78870e+05    9.48934e+05   -5.81658e+04   -7.30752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08469e+04   -5.86224e+06    1.18163e+06   -4.68061e+06   -4.22119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12674e+02   -2.11140e+02    7.83313e+00    5.19803e-06

           Step           Time
       25725000    51450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16750e+04    5.99646e+04    4.12498e+04    3.89256e+03   -9.52296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83930e+04    3.77714e+05    9.48893e+05   -5.82209e+04   -7.30821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08889e+04   -5.86328e+06    1.18295e+06   -4.68033e+06   -4.22100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13024e+02   -2.11540e+02    5.79019e+01    5.21039e-06

           Step           Time
       25730000    51460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19284e+04    6.00869e+04    4.09668e+04    3.67573e+03   -9.28814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79794e+04    3.78407e+05    9.47446e+05   -5.81393e+04   -7.30492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11769e+04   -5.86068e+06    1.18195e+06   -4.67873e+06   -4.22094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12759e+02   -2.10948e+02   -3.73048e+01    5.26481e-06

           Step           Time
       25735000    51470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16500e+04    5.99648e+04    4.09993e+04    3.73502e+03   -9.48829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81500e+04    3.77700e+05    9.45199e+05   -5.80957e+04   -7.30071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09998e+04   -5.85990e+06    1.18185e+06   -4.67805e+06   -4.22089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12731e+02   -2.10632e+02   -2.02749e+01    5.22314e-06

           Step           Time
       25740000    51480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17823e+04    6.00068e+04    4.06970e+04    3.59499e+03   -9.30426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82224e+04    3.78417e+05    9.42735e+05   -5.80744e+04   -7.29935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10271e+04   -5.86024e+06    1.17996e+06   -4.68028e+06   -4.22077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12233e+02   -2.10478e+02   -7.05572e+01    5.15981e-06

           Step           Time
       25745000    51490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15865e+04    6.04114e+04    4.11047e+04    3.69559e+03   -9.47409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80504e+04    3.77527e+05    9.47544e+05   -5.81956e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11209e+04   -5.86206e+06    1.18455e+06   -4.67752e+06   -4.22078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.11357e+02   -1.86703e+01    5.22677e-06

           Step           Time
       25750000    51500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22891e+04    5.99430e+04    4.09596e+04    3.66291e+03   -9.53943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81364e+04    3.78368e+05    9.48254e+05   -5.81922e+04   -7.30442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08314e+04   -5.85971e+06    1.18151e+06   -4.67820e+06   -4.22061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12642e+02   -2.11332e+02   -1.98343e+01    5.24568e-06

           Step           Time
       25755000    51510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15363e+04    6.03319e+04    4.13115e+04    3.61414e+03   -9.43694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82516e+04    3.78870e+05    9.45710e+05   -5.82032e+04   -7.30632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06343e+04   -5.86370e+06    1.18290e+06   -4.68081e+06   -4.22052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.11411e+02    7.80513e+00    5.26152e-06

           Step           Time
       25760000    51520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18617e+04    6.01333e+04    4.09000e+04    3.66169e+03   -9.42502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82028e+04    3.78659e+05    9.52639e+05   -5.82010e+04   -7.31162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05314e+04   -5.86265e+06    1.18356e+06   -4.67909e+06   -4.22045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13186e+02   -2.11396e+02    2.63217e+01    5.26226e-06

           Step           Time
       25765000    51530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15627e+04    5.93132e+04    4.09996e+04    3.63328e+03   -9.53680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83453e+04    3.79666e+05    9.54764e+05   -5.82097e+04   -7.31614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07968e+04   -5.86480e+06    1.18009e+06   -4.68472e+06   -4.22035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12265e+02   -2.11458e+02    9.12627e+01    5.16073e-06

           Step           Time
       25770000    51540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18782e+04    5.98065e+04    4.08254e+04    3.65281e+03   -9.44653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81320e+04    3.78515e+05    9.47699e+05   -5.81406e+04   -7.30698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12562e+04   -5.86280e+06    1.18368e+06   -4.67911e+06   -4.22036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13218e+02   -2.10957e+02   -2.19182e+01    5.19665e-06

           Step           Time
       25775000    51550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17620e+04    5.96443e+04    4.07059e+04    3.74906e+03   -9.43543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83322e+04    3.78568e+05    9.51874e+05   -5.81520e+04   -7.31158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11448e+04   -5.86339e+06    1.18240e+06   -4.68098e+06   -4.22019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.11040e+02    2.72295e+01    5.17289e-06

           Step           Time
       25780000    51560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21782e+04    6.02760e+04    4.09914e+04    3.78694e+03   -9.41968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82079e+04    3.78418e+05    9.51270e+05   -5.81698e+04   -7.30850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10815e+04   -5.85988e+06    1.18584e+06   -4.67405e+06   -4.22010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13787e+02   -2.11169e+02    4.82729e+01    5.20891e-06

           Step           Time
       25785000    51570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16290e+04    5.97177e+04    4.13990e+04    3.72492e+03   -9.37555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82944e+04    3.77905e+05    9.44737e+05   -5.82246e+04   -7.29886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08601e+04   -5.85819e+06    1.18503e+06   -4.67316e+06   -4.22008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13574e+02   -2.11567e+02   -1.81555e+01    5.25782e-06

           Step           Time
       25790000    51580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18543e+04    6.00364e+04    4.13396e+04    3.57813e+03   -9.61036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84062e+04    3.78363e+05    9.44331e+05   -5.81240e+04   -7.29855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10426e+04   -5.85733e+06    1.18250e+06   -4.67483e+06   -4.21997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.10837e+02   -4.29543e+01    5.15125e-06

           Step           Time
       25795000    51590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17111e+04    6.04469e+04    4.08667e+04    3.52086e+03   -9.49979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81945e+04    3.77466e+05    9.48346e+05   -5.81132e+04   -7.30280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12548e+04   -5.85861e+06    1.17885e+06   -4.67975e+06   -4.21986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11940e+02   -2.10759e+02    1.32265e+01    5.22772e-06

           Step           Time
       25800000    51600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14068e+04    6.01558e+04    4.09479e+04    3.82259e+03   -9.42653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84619e+04    3.78202e+05    9.46487e+05   -5.81294e+04   -7.30688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07026e+04   -5.86425e+06    1.18418e+06   -4.68007e+06   -4.21981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.10876e+02   -9.62568e+00    5.30764e-06

           Step           Time
       25805000    51610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13116e+04    5.97796e+04    4.08391e+04    3.62219e+03   -9.55218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83014e+04    3.79070e+05    9.49142e+05   -5.81658e+04   -7.31385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12685e+04   -5.86824e+06    1.18426e+06   -4.68398e+06   -4.21976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13370e+02   -2.11140e+02    4.55995e+00    5.23037e-06

           Step           Time
       25810000    51620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17024e+04    6.05501e+04    4.05995e+04    3.69225e+03   -9.58378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80331e+04    3.78134e+05    9.46435e+05   -5.81076e+04   -7.30188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09094e+04   -5.85951e+06    1.18220e+06   -4.67731e+06   -4.21967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.10719e+02   -6.84737e+01    5.22224e-06

           Step           Time
       25815000    51630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14456e+04    6.02341e+04    4.10567e+04    3.60204e+03   -9.55161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84002e+04    3.78398e+05    9.44823e+05   -5.81359e+04   -7.30384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08775e+04   -5.86269e+06    1.18504e+06   -4.67765e+06   -4.21964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13576e+02   -2.10923e+02   -1.85364e+01    5.24078e-06

           Step           Time
       25820000    51640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18738e+04    6.08147e+04    4.07791e+04    3.54011e+03   -9.51298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82930e+04    3.77784e+05    9.47367e+05   -5.82301e+04   -7.30502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11736e+04   -5.86114e+06    1.18399e+06   -4.67715e+06   -4.21954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.11607e+02    4.38968e+01    5.25716e-06

           Step           Time
       25825000    51650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11398e+04    6.00068e+04    4.11817e+04    3.63164e+03   -9.57498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83559e+04    3.78418e+05    9.43572e+05   -5.80878e+04   -7.30294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11880e+04   -5.86312e+06    1.18322e+06   -4.67989e+06   -4.21946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13096e+02   -2.10575e+02   -5.11431e+01    5.22168e-06

           Step           Time
       25830000    51660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15509e+04    5.99144e+04    4.08454e+04    3.74793e+03   -9.48368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83399e+04    3.78555e+05    9.49711e+05   -5.81849e+04   -7.31123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10790e+04   -5.86516e+06    1.18038e+06   -4.68477e+06   -4.21928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12345e+02   -2.11279e+02    1.89639e+01    5.20651e-06

           Step           Time
       25835000    51670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18359e+04    6.01702e+04    4.10776e+04    3.72162e+03   -9.60715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81026e+04    3.78882e+05    9.45897e+05   -5.81189e+04   -7.30266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13474e+04   -5.85935e+06    1.18422e+06   -4.67513e+06   -4.21930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.10800e+02   -2.35430e+01    5.25726e-06

           Step           Time
       25840000    51680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16137e+04    6.03701e+04    4.09754e+04    3.57109e+03   -9.47072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83520e+04    3.77706e+05    9.50514e+05   -5.81085e+04   -7.30537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12397e+04   -5.85861e+06    1.18498e+06   -4.67363e+06   -4.21921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13560e+02   -2.10725e+02    4.33152e+01    5.21638e-06

           Step           Time
       25845000    51690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15455e+04    5.97573e+04    4.07453e+04    3.76975e+03   -9.52910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84510e+04    3.79203e+05    9.51501e+05   -5.81511e+04   -7.31278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06994e+04   -5.86479e+06    1.18278e+06   -4.68201e+06   -4.21906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.11033e+02    6.05610e+01    5.16334e-06

           Step           Time
       25850000    51700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14232e+04    5.99442e+04    4.09370e+04    3.52824e+03   -9.45055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82875e+04    3.78625e+05    9.50479e+05   -5.80544e+04   -7.30938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08094e+04   -5.86285e+06    1.18182e+06   -4.68103e+06   -4.21900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12725e+02   -2.10333e+02    2.59810e+01    5.20158e-06

           Step           Time
       25855000    51710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19160e+04    6.03506e+04    4.08654e+04    3.70674e+03   -9.40114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82386e+04    3.77093e+05    9.48020e+05   -5.82435e+04   -7.30704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10609e+04   -5.86343e+06    1.18335e+06   -4.68008e+06   -4.21891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13130e+02   -2.11704e+02    1.42365e+01    5.25054e-06

           Step           Time
       25860000    51720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14283e+04    5.98334e+04    4.08784e+04    3.77466e+03   -9.45578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83799e+04    3.78421e+05    9.45483e+05   -5.81176e+04   -7.30086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11897e+04   -5.85904e+06    1.18248e+06   -4.67656e+06   -4.21882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.10791e+02   -9.16042e+00    5.21316e-06

           Step           Time
       25865000    51730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19030e+04    6.04240e+04    4.11331e+04    3.67403e+03   -9.31207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83353e+04    3.77416e+05    9.50700e+05   -5.81916e+04   -7.30816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08792e+04   -5.86120e+06    1.18262e+06   -4.67858e+06   -4.21875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.11327e+02    4.92325e+01    5.25692e-06

           Step           Time
       25870000    51740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19159e+04    6.00949e+04    4.10292e+04    3.75789e+03   -9.35863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82061e+04    3.78111e+05    9.46694e+05   -5.81432e+04   -7.30289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10229e+04   -5.85956e+06    1.18057e+06   -4.67899e+06   -4.21862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12394e+02   -2.10976e+02   -3.43446e+01    5.29372e-06

Writing checkpoint, step 25873900 at Wed Sep 11 15:35:34 2024


           Step           Time
       25875000    51750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13607e+04    5.98902e+04    4.11479e+04    3.68603e+03   -9.31444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82758e+04    3.78641e+05    9.52961e+05   -5.81274e+04   -7.31154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15039e+04   -5.86151e+06    1.18280e+06   -4.67871e+06   -4.21860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.10862e+02    8.35916e+01    5.24147e-06

           Step           Time
       25880000    51760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11745e+04    6.01715e+04    4.06391e+04    3.72088e+03   -9.33864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82837e+04    3.78387e+05    9.48800e+05   -5.82098e+04   -7.30964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11598e+04   -5.86485e+06    1.18208e+06   -4.68276e+06   -4.21847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12794e+02   -2.11460e+02    3.20187e+01    5.15551e-06

           Step           Time
       25885000    51770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19886e+04    5.97024e+04    4.12662e+04    3.63390e+03   -9.68266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82831e+04    3.78412e+05    9.44823e+05   -5.80202e+04   -7.29884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14549e+04   -5.85698e+06    1.18342e+06   -4.67356e+06   -4.21839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13148e+02   -2.10086e+02   -4.90688e+01    5.19667e-06

           Step           Time
       25890000    51780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16738e+04    5.94610e+04    4.07515e+04    3.59958e+03   -9.36049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82583e+04    3.77848e+05    9.44742e+05   -5.81375e+04   -7.30340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08854e+04   -5.86368e+06    1.18369e+06   -4.67999e+06   -4.21836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13219e+02   -2.10935e+02   -1.78465e+01    5.24536e-06

           Step           Time
       25895000    51790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15067e+04    5.98805e+04    4.11621e+04    3.57010e+03   -9.46101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84126e+04    3.78519e+05    9.53150e+05   -5.81685e+04   -7.31407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09638e+04   -5.86453e+06    1.18138e+06   -4.68315e+06   -4.21822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.11160e+02    8.07050e+01    5.17046e-06

           Step           Time
       25900000    51800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13422e+04    5.99758e+04    4.09257e+04    3.58599e+03   -9.47499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84725e+04    3.78108e+05    9.50017e+05   -5.82293e+04   -7.30803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09212e+04   -5.86239e+06    1.18436e+06   -4.67803e+06   -4.21820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13396e+02   -2.11601e+02    5.80528e+01    5.24234e-06

           Step           Time
       25905000    51810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16807e+04    6.06291e+04    4.10633e+04    3.57236e+03   -9.63394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81961e+04    3.77938e+05    9.45982e+05   -5.81252e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10420e+04   -5.86106e+06    1.18445e+06   -4.67661e+06   -4.21807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13422e+02   -2.10846e+02   -2.51277e+01    5.27929e-06

           Step           Time
       25910000    51820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16795e+04    6.10001e+04    4.09364e+04    3.56913e+03   -9.40045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78765e+04    3.77479e+05    9.47599e+05   -5.81256e+04   -7.30375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12006e+04   -5.85994e+06    1.18356e+06   -4.67638e+06   -4.21806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13185e+02   -2.10849e+02   -2.44512e+01    5.21789e-06

           Step           Time
       25915000    51830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22586e+04    6.07236e+04    4.06237e+04    3.50854e+03   -9.53111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82925e+04    3.77816e+05    9.49065e+05   -5.81150e+04   -7.30430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11724e+04   -5.85848e+06    1.18601e+06   -4.67247e+06   -4.21789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13834e+02   -2.10772e+02    1.56099e+01    5.21196e-06

           Step           Time
       25920000    51840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19821e+04    5.97939e+04    4.11217e+04    3.55570e+03   -9.48503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83891e+04    3.78734e+05    9.48543e+05   -5.81927e+04   -7.30594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09677e+04   -5.86053e+06    1.18261e+06   -4.67792e+06   -4.21775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12933e+02   -2.11336e+02    3.69247e+01    5.19460e-06

           Step           Time
       25925000    51850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14040e+04    5.97619e+04    4.11004e+04    3.59397e+03   -9.45410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84874e+04    3.77900e+05    9.49625e+05   -5.81369e+04   -7.30963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10019e+04   -5.86435e+06    1.18188e+06   -4.68247e+06   -4.21778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.10931e+02    1.41966e+01    5.15162e-06

           Step           Time
       25930000    51860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12882e+04    5.97699e+04    4.08494e+04    3.63342e+03   -9.33943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82667e+04    3.78492e+05    9.50507e+05   -5.81565e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10280e+04   -5.86141e+06    1.18224e+06   -4.67916e+06   -4.21779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12837e+02   -2.11073e+02    4.26017e+01    5.20489e-06

           Step           Time
       25935000    51870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14051e+04    6.05991e+04    4.14296e+04    3.64492e+03   -9.52788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82847e+04    3.76975e+05    9.52516e+05   -5.81234e+04   -7.30861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10168e+04   -5.86039e+06    1.18346e+06   -4.67693e+06   -4.21761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.10833e+02    6.74768e+01    5.23050e-06

           Step           Time
       25940000    51880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14068e+04    6.05084e+04    4.14215e+04    3.69893e+03   -9.72425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79287e+04    3.76663e+05    9.49470e+05   -5.82049e+04   -7.31100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13635e+04   -5.86646e+06    1.17912e+06   -4.68735e+06   -4.21751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12010e+02   -2.11424e+02   -2.94389e+01    5.17512e-06

           Step           Time
       25945000    51890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13726e+04    6.05734e+04    4.14509e+04    3.77211e+03   -9.51419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83571e+04    3.77378e+05    9.44732e+05   -5.80441e+04   -7.30100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13143e+04   -5.85961e+06    1.18320e+06   -4.67641e+06   -4.21742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13090e+02   -2.10259e+02   -4.29507e+01    5.34239e-06

           Step           Time
       25950000    51900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15650e+04    6.04341e+04    4.12744e+04    3.58489e+03   -9.54478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82999e+04    3.77348e+05    9.48014e+05   -5.81534e+04   -7.30420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13681e+04   -5.86001e+06    1.18492e+06   -4.67509e+06   -4.21739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13545e+02   -2.11050e+02   -4.99327e+00    5.17702e-06

           Step           Time
       25955000    51910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19795e+04    5.99467e+04    4.11190e+04    3.67385e+03   -9.42048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81977e+04    3.77447e+05    9.49851e+05   -5.80812e+04   -7.30547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11990e+04   -5.85956e+06    1.18646e+06   -4.67310e+06   -4.21728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13952e+02   -2.10527e+02   -1.64783e+00    5.21687e-06

           Step           Time
       25960000    51920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13178e+04    6.03525e+04    4.07680e+04    3.81854e+03   -9.54945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84856e+04    3.78028e+05    9.48539e+05   -5.81333e+04   -7.30314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10129e+04   -5.85850e+06    1.18067e+06   -4.67783e+06   -4.21709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12421e+02   -2.10904e+02    2.58229e+01    5.19206e-06

           Step           Time
       25965000    51930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14469e+04    5.99760e+04    4.08325e+04    3.78821e+03   -9.52226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82017e+04    3.77471e+05    9.45901e+05   -5.81614e+04   -7.30242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10220e+04   -5.86146e+06    1.18505e+06   -4.67641e+06   -4.21718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13578e+02   -2.11108e+02    2.10039e+00    5.24048e-06

           Step           Time
       25970000    51940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17733e+04    6.06833e+04    4.10829e+04    3.67216e+03   -9.51510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82586e+04    3.77311e+05    9.46191e+05   -5.82467e+04   -7.30411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11282e+04   -5.86177e+06    1.18228e+06   -4.67949e+06   -4.21704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.11727e+02   -9.68555e+00    5.21419e-06

           Step           Time
       25975000    51950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19002e+04    6.00930e+04    4.10726e+04    3.71963e+03   -9.18937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82004e+04    3.77639e+05    9.44293e+05   -5.80694e+04   -7.29599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13269e+04   -5.85501e+06    1.18772e+06   -4.66729e+06   -4.21701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14286e+02   -2.10442e+02   -3.84359e+01    5.18611e-06

           Step           Time
       25980000    51960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14402e+04    6.06407e+04    4.10030e+04    3.55717e+03   -9.44823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84370e+04    3.77432e+05    9.45813e+05   -5.80900e+04   -7.30198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06261e+04   -5.86057e+06    1.18744e+06   -4.67313e+06   -4.21691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14213e+02   -2.10591e+02   -8.63483e+00    5.15954e-06

           Step           Time
       25985000    51970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15737e+04    5.95042e+04    4.06621e+04    3.67566e+03   -9.30380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84741e+04    3.77653e+05    9.47771e+05   -5.81835e+04   -7.30818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09976e+04   -5.86535e+06    1.18357e+06   -4.68178e+06   -4.21683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.11268e+02    2.35038e+01    5.15574e-06

           Step           Time
       25990000    51980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14026e+04    6.07070e+04    4.09691e+04    3.75109e+03   -9.51984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85042e+04    3.77039e+05    9.50399e+05   -5.81439e+04   -7.30398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10136e+04   -5.85786e+06    1.18294e+06   -4.67492e+06   -4.21668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.10982e+02    5.61285e+01    5.24471e-06

           Step           Time
       25995000    51990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16201e+04    6.00459e+04    4.08656e+04    3.64422e+03   -9.32335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84034e+04    3.77459e+05    9.44760e+05   -5.80886e+04   -7.29943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10430e+04   -5.85901e+06    1.18185e+06   -4.67715e+06   -4.21664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12733e+02   -2.10581e+02   -4.42455e+01    5.19075e-06

           Step           Time
       26000000    52000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19467e+04    6.02598e+04    4.07671e+04    3.66460e+03   -9.59775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83667e+04    3.78099e+05    9.49406e+05   -5.80870e+04   -7.30442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16298e+04   -5.85796e+06    1.18035e+06   -4.67761e+06   -4.21650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12336e+02   -2.10569e+02    6.95449e+00    5.21358e-06

           Step           Time
       26005000    52010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14070e+04    5.97105e+04    4.08160e+04    3.57558e+03   -9.44150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82145e+04    3.77315e+05    9.48309e+05   -5.81792e+04   -7.30834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09996e+04   -5.86561e+06    1.18361e+06   -4.68200e+06   -4.21655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13199e+02   -2.11237e+02    3.93870e+00    5.25721e-06

           Step           Time
       26010000    52020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16888e+04    6.05975e+04    4.08926e+04    3.65281e+03   -9.28362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82241e+04    3.78358e+05    9.48185e+05   -5.81949e+04   -7.30567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09371e+04   -5.86061e+06    1.18573e+06   -4.67488e+06   -4.21635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13758e+02   -2.11352e+02    4.20712e+01    5.15582e-06

           Step           Time
       26015000    52030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12152e+04    6.03571e+04    4.09862e+04    3.61217e+03   -9.80498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82881e+04    3.78126e+05    9.50293e+05   -5.82239e+04   -7.30746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12825e+04   -5.86133e+06    1.17779e+06   -4.68354e+06   -4.21624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11659e+02   -2.11561e+02    5.72865e+01    5.05910e-06

           Step           Time
       26020000    52040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15626e+04    5.93927e+04    4.10570e+04    3.60724e+03   -9.56322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82066e+04    3.78466e+05    9.46829e+05   -5.82155e+04   -7.30452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08954e+04   -5.86228e+06    1.18031e+06   -4.68197e+06   -4.21613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12324e+02   -2.11501e+02   -6.84451e-01    5.20730e-06

           Step           Time
       26025000    52050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17224e+04    5.99707e+04    4.07954e+04    3.54193e+03   -9.43049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81966e+04    3.77076e+05    9.48153e+05   -5.80568e+04   -7.30135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09823e+04   -5.85840e+06    1.18218e+06   -4.67622e+06   -4.21614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12820e+02   -2.10350e+02   -2.33741e+01    5.21378e-06

           Step           Time
       26030000    52060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15976e+04    6.02384e+04    4.06009e+04    3.71705e+03   -9.62732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80957e+04    3.78220e+05    9.46455e+05   -5.81976e+04   -7.30657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10627e+04   -5.86441e+06    1.18261e+06   -4.68180e+06   -4.21594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12935e+02   -2.11371e+02   -5.11698e+01    5.15330e-06

           Step           Time
       26035000    52070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20822e+04    6.09007e+04    4.07810e+04    3.72525e+03   -9.67481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80995e+04    3.77738e+05    9.49626e+05   -5.81255e+04   -7.30603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10763e+04   -5.85980e+06    1.18491e+06   -4.67489e+06   -4.21582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13541e+02   -2.10848e+02   -1.08367e+01    5.22528e-06

           Step           Time
       26040000    52080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19403e+04    6.01646e+04    4.11281e+04    3.64209e+03   -9.70673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80887e+04    3.78636e+05    9.44181e+05   -5.81659e+04   -7.30405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12143e+04   -5.86292e+06    1.18165e+06   -4.68127e+06   -4.21576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12680e+02   -2.11141e+02   -5.63827e+01    5.22916e-06

Writing checkpoint, step 26042100 at Wed Sep 11 15:50:33 2024


           Step           Time
       26045000    52090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18942e+04    6.02997e+04    4.06531e+04    3.61949e+03   -9.45363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79274e+04    3.78237e+05    9.46698e+05   -5.81704e+04   -7.30446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13212e+04   -5.86143e+06    1.18114e+06   -4.68029e+06   -4.21574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12544e+02   -2.11174e+02   -2.19908e+01    5.20012e-06

           Step           Time
       26050000    52100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18662e+04    6.07428e+04    4.10069e+04    3.57812e+03   -9.45563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84058e+04    3.78086e+05    9.53934e+05   -5.81811e+04   -7.30952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13143e+04   -5.85822e+06    1.18428e+06   -4.67394e+06   -4.21559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13375e+02   -2.11251e+02    8.24998e+01    5.22992e-06

           Step           Time
       26055000    52110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14048e+04    5.94912e+04    4.11281e+04    3.61548e+03   -9.51767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84063e+04    3.77776e+05    9.46511e+05   -5.81771e+04   -7.30620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10540e+04   -5.86450e+06    1.18225e+06   -4.68225e+06   -4.21556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.11222e+02   -2.66220e+01    5.15860e-06

           Step           Time
       26060000    52120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15667e+04    6.07319e+04    4.10312e+04    3.66168e+03   -9.39799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82422e+04    3.77644e+05    9.50854e+05   -5.81852e+04   -7.30663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07722e+04   -5.85971e+06    1.18670e+06   -4.67300e+06   -4.21552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14017e+02   -2.11281e+02    6.94233e+01    5.16203e-06

           Step           Time
       26065000    52130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15635e+04    6.04794e+04    4.11518e+04    3.61652e+03   -9.61674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82605e+04    3.77930e+05    9.50515e+05   -5.81080e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09877e+04   -5.85901e+06    1.18415e+06   -4.67486e+06   -4.21543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.10721e+02    2.73336e+01    5.19646e-06

           Step           Time
       26070000    52140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15578e+04    5.97278e+04    4.08795e+04    3.67576e+03   -9.49439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83960e+04    3.78355e+05    9.48260e+05   -5.81637e+04   -7.30316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12570e+04   -5.85871e+06    1.18132e+06   -4.67739e+06   -4.21532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12591e+02   -2.11125e+02    2.71493e+01    5.21604e-06

           Step           Time
       26075000    52150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15937e+04    5.94766e+04    4.11695e+04    3.50338e+03   -9.72353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83759e+04    3.77836e+05    9.50681e+05   -5.81957e+04   -7.31027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11533e+04   -5.86440e+06    1.18086e+06   -4.68354e+06   -4.21525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12470e+02   -2.11357e+02    5.26174e+01    5.16339e-06

           Step           Time
       26080000    52160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13496e+04    6.05065e+04    4.12389e+04    3.56286e+03   -9.49852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83289e+04    3.78547e+05    9.51022e+05   -5.81960e+04   -7.31203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08317e+04   -5.86434e+06    1.18335e+06   -4.68099e+06   -4.21509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13129e+02   -2.11359e+02    3.93862e+01    5.14483e-06

           Step           Time
       26085000    52170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16954e+04    6.02607e+04    4.12370e+04    3.60456e+03   -9.60389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82143e+04    3.78440e+05    9.48097e+05   -5.81539e+04   -7.30666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12927e+04   -5.86158e+06    1.18604e+06   -4.67554e+06   -4.21505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13841e+02   -2.11054e+02    6.19577e+00    5.32845e-06

           Step           Time
       26090000    52180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19435e+04    5.96996e+04    4.13193e+04    3.66233e+03   -9.44121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84348e+04    3.79364e+05    9.48013e+05   -5.81158e+04   -7.30307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11372e+04   -5.85705e+06    1.18303e+06   -4.67402e+06   -4.21491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13044e+02   -2.10778e+02    4.36395e+01    5.14592e-06

           Step           Time
       26095000    52190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21859e+04    6.04593e+04    4.10632e+04    3.56380e+03   -9.71767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82457e+04    3.78824e+05    9.44166e+05   -5.81071e+04   -7.29994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12177e+04   -5.85804e+06    1.18096e+06   -4.67708e+06   -4.21481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.10715e+02   -5.29124e+01    5.27482e-06

           Step           Time
       26100000    52200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15760e+04    5.98671e+04    4.10993e+04    3.50688e+03   -9.58691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81515e+04    3.78421e+05    9.49112e+05   -5.81855e+04   -7.30843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13517e+04   -5.86311e+06    1.18300e+06   -4.68011e+06   -4.21476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.11283e+02   -1.10072e+01    5.19734e-06

           Step           Time
       26105000    52210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19866e+04    6.04403e+04    4.12328e+04    3.71908e+03   -9.53971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81633e+04    3.77291e+05    9.50146e+05   -5.81316e+04   -7.30878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12897e+04   -5.86219e+06    1.18634e+06   -4.67584e+06   -4.21467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13921e+02   -2.10893e+02    3.59782e+00    5.25290e-06

           Step           Time
       26110000    52220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21455e+04    6.03578e+04    4.09172e+04    3.68930e+03   -9.47674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83779e+04    3.78669e+05    9.48677e+05   -5.81330e+04   -7.30445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11358e+04   -5.85809e+06    1.18434e+06   -4.67375e+06   -4.21460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13391e+02   -2.10902e+02    2.24493e+01    5.23509e-06

           Step           Time
       26115000    52230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17429e+04    5.97191e+04    4.11938e+04    3.67346e+03   -9.51084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82590e+04    3.78229e+05    9.49555e+05   -5.81729e+04   -7.30440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11251e+04   -5.85859e+06    1.18296e+06   -4.67563e+06   -4.21463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.11192e+02    3.87732e+01    5.19940e-06

           Step           Time
       26120000    52240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19988e+04    6.05386e+04    4.12330e+04    3.63739e+03   -9.51110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81410e+04    3.77477e+05    9.45814e+05   -5.81143e+04   -7.30749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11772e+04   -5.86510e+06    1.18621e+06   -4.67890e+06   -4.21448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13885e+02   -2.10767e+02   -6.07408e+01    5.08431e-06

           Step           Time
       26125000    52250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18458e+04    6.02770e+04    4.10739e+04    3.87988e+03   -9.47503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83236e+04    3.78456e+05    9.48365e+05   -5.81254e+04   -7.30430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11364e+04   -5.85855e+06    1.18402e+06   -4.67453e+06   -4.21440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13306e+02   -2.10848e+02   -2.93902e+01    5.23453e-06

           Step           Time
       26130000    52260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17188e+04    6.03725e+04    4.11734e+04    3.67034e+03   -9.65288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83098e+04    3.78863e+05    9.45894e+05   -5.81817e+04   -7.29853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11460e+04   -5.85522e+06    1.18248e+06   -4.67274e+06   -4.21424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.11256e+02   -3.92066e+00    5.20639e-06

           Step           Time
       26135000    52270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13528e+04    5.99627e+04    4.13022e+04    3.69678e+03   -9.51305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82238e+04    3.78502e+05    9.47083e+05   -5.81712e+04   -7.30587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09419e+04   -5.86249e+06    1.18334e+06   -4.67915e+06   -4.21427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.11179e+02    6.04774e+00    5.17223e-06

           Step           Time
       26140000    52280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17203e+04    5.95563e+04    4.08654e+04    3.72031e+03   -9.53113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83804e+04    3.78158e+05    9.50695e+05   -5.79844e+04   -7.30707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12481e+04   -5.86025e+06    1.18115e+06   -4.67910e+06   -4.21415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12546e+02   -2.09827e+02   -2.57850e+01    5.16483e-06

           Step           Time
       26145000    52290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13550e+04    5.97364e+04    4.06887e+04    3.75963e+03   -9.44915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81598e+04    3.78437e+05    9.51728e+05   -5.81218e+04   -7.31409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08595e+04   -5.86693e+06    1.18135e+06   -4.68558e+06   -4.21411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12599e+02   -2.10821e+02   -1.79781e-01    5.12592e-06

           Step           Time
       26150000    52300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16626e+04    6.00515e+04    4.13198e+04    3.50165e+03   -9.44162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85918e+04    3.78447e+05    9.44371e+05   -5.80893e+04   -7.29690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11071e+04   -5.85538e+06    1.18569e+06   -4.66969e+06   -4.21410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13749e+02   -2.10586e+02   -2.16276e+01    5.21976e-06

           Step           Time
       26155000    52310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14470e+04    6.00795e+04    4.10828e+04    3.55014e+03   -9.29240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82490e+04    3.78066e+05    9.45715e+05   -5.82474e+04   -7.30277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08899e+04   -5.86123e+06    1.18067e+06   -4.68056e+06   -4.21393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12419e+02   -2.11732e+02    1.08181e+01    5.19547e-06

           Step           Time
       26160000    52320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16225e+04    5.87578e+04    4.11535e+04    3.62867e+03   -9.60710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82674e+04    3.79089e+05    9.51784e+05   -5.81223e+04   -7.31067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09397e+04   -5.86316e+06    1.18302e+06   -4.68013e+06   -4.21387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13042e+02   -2.10825e+02    2.00452e+01    5.17908e-06

           Step           Time
       26165000    52330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19562e+04    6.02325e+04    4.10824e+04    3.60732e+03   -9.69298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83363e+04    3.79095e+05    9.47087e+05   -5.81708e+04   -7.30590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13343e+04   -5.86103e+06    1.17998e+06   -4.68104e+06   -4.21368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12238e+02   -2.11177e+02    9.35002e+00    5.21729e-06

           Step           Time
       26170000    52340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15906e+04    6.05978e+04    4.11170e+04    3.73911e+03   -9.50827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82040e+04    3.77680e+05    9.47316e+05   -5.81473e+04   -7.30487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08359e+04   -5.86144e+06    1.18137e+06   -4.68008e+06   -4.21370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.11006e+02    8.32946e+00    5.19237e-06

           Step           Time
       26175000    52350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17754e+04    6.04122e+04    4.11104e+04    3.80759e+03   -9.65772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84256e+04    3.78221e+05    9.50157e+05   -5.80909e+04   -7.30726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14575e+04   -5.85964e+06    1.18641e+06   -4.67322e+06   -4.21364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13940e+02   -2.10598e+02    3.18870e+01    5.16499e-06

           Step           Time
       26180000    52360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16073e+04    6.01201e+04    4.09009e+04    3.71457e+03   -9.57725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82309e+04    3.77623e+05    9.51168e+05   -5.81795e+04   -7.31144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10302e+04   -5.86480e+06    1.18315e+06   -4.68165e+06   -4.21353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.11240e+02    5.08717e+01    5.27106e-06

           Step           Time
       26185000    52370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16257e+04    6.01788e+04    4.08262e+04    3.58204e+03   -9.49720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84336e+04    3.77839e+05    9.48620e+05   -5.82199e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10048e+04   -5.85857e+06    1.18581e+06   -4.67275e+06   -4.21344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13781e+02   -2.11533e+02    8.44122e+01    5.23164e-06

           Step           Time
       26190000    52380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12314e+04    6.03564e+04    4.10836e+04    3.56658e+03   -9.62426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84458e+04    3.78095e+05    9.45973e+05   -5.81222e+04   -7.30462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08195e+04   -5.86279e+06    1.18155e+06   -4.68125e+06   -4.21334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12652e+02   -2.10824e+02   -8.02607e+00    5.21705e-06

           Step           Time
       26195000    52390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19362e+04    6.01048e+04    4.10715e+04    3.71482e+03   -9.79245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81642e+04    3.78271e+05    9.50453e+05   -5.81329e+04   -7.31269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09790e+04   -5.86592e+06    1.18547e+06   -4.68046e+06   -4.21329e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13689e+02   -2.10902e+02    3.04653e+00    5.21753e-06

           Step           Time
       26200000    52400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14904e+04    5.99850e+04    4.14165e+04    3.69211e+03   -9.51441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86695e+04    3.77122e+05    9.43391e+05   -5.81618e+04   -7.29733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09419e+04   -5.85830e+06    1.18390e+06   -4.67440e+06   -4.21325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13274e+02   -2.11111e+02    2.07704e+01    5.21073e-06

           Step           Time
       26205000    52410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14892e+04    6.05584e+04    4.08571e+04    3.55208e+03   -9.43979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80984e+04    3.77321e+05    9.45966e+05   -5.81479e+04   -7.29817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11206e+04   -5.85679e+06    1.18273e+06   -4.67406e+06   -4.21312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12965e+02   -2.11011e+02   -2.21320e+01    5.21810e-06

           Step           Time
       26210000    52420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14496e+04    5.99981e+04    4.11746e+04    3.55933e+03   -9.57023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84025e+04    3.77698e+05    9.46217e+05   -5.81535e+04   -7.30041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13569e+04   -5.85828e+06    1.18171e+06   -4.67657e+06   -4.21297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12694e+02   -2.11051e+02    1.57119e+00    5.21476e-06

Writing checkpoint, step 26210800 at Wed Sep 11 16:05:33 2024


           Step           Time
       26215000    52430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19239e+04    5.95233e+04    4.12267e+04    3.57826e+03   -9.64927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84064e+04    3.77851e+05    9.45386e+05   -5.81678e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11194e+04   -5.86141e+06    1.18197e+06   -4.67944e+06   -4.21298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12764e+02   -2.11155e+02   -1.96096e+01    5.28683e-06

           Step           Time
       26220000    52440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20348e+04    5.97213e+04    4.11958e+04    3.85997e+03   -9.55269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82826e+04    3.77503e+05    9.48635e+05   -5.81121e+04   -7.30417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10725e+04   -5.85953e+06    1.18504e+06   -4.67450e+06   -4.21289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13576e+02   -2.10751e+02   -6.96670e+00    5.13363e-06

           Step           Time
       26225000    52450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13740e+04    5.99840e+04    4.10442e+04    3.78531e+03   -9.75470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82476e+04    3.77089e+05    9.49884e+05   -5.81086e+04   -7.30483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09375e+04   -5.86034e+06    1.18304e+06   -4.67731e+06   -4.21290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.10726e+02    5.07968e+01    5.16800e-06

           Step           Time
       26230000    52460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21951e+04    6.01910e+04    4.11613e+04    3.81934e+03   -9.66932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82791e+04    3.77359e+05    9.47714e+05   -5.81310e+04   -7.30255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14973e+04   -5.85813e+06    1.18742e+06   -4.67071e+06   -4.21271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14207e+02   -2.10888e+02   -4.74617e+00    5.25364e-06

           Step           Time
       26235000    52470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17840e+04    6.06148e+04    4.09256e+04    3.61193e+03   -9.53434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83793e+04    3.77268e+05    9.48032e+05   -5.81807e+04   -7.30130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09163e+04   -5.85748e+06    1.18467e+06   -4.67281e+06   -4.21257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13478e+02   -2.11249e+02    3.95498e+01    5.16822e-06

           Step           Time
       26240000    52480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21783e+04    6.00826e+04    4.14504e+04    3.77138e+03   -9.69636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82006e+04    3.77947e+05    9.41002e+05   -5.81055e+04   -7.29521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10198e+04   -5.85736e+06    1.18426e+06   -4.67310e+06   -4.21252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13371e+02   -2.10703e+02   -9.05587e+01    5.20251e-06

           Step           Time
       26245000    52490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15482e+04    6.01042e+04    4.08291e+04    3.60455e+03   -9.62766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82793e+04    3.78304e+05    9.54447e+05   -5.81355e+04   -7.31577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13201e+04   -5.86509e+06    1.18558e+06   -4.67952e+06   -4.21243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13718e+02   -2.10921e+02    6.34140e+01    5.17348e-06

           Step           Time
       26250000    52500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12406e+04    5.97381e+04    4.13046e+04    3.52820e+03   -9.39274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84111e+04    3.78357e+05    9.47110e+05   -5.81811e+04   -7.30347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09834e+04   -5.86037e+06    1.18388e+06   -4.67649e+06   -4.21231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13269e+02   -2.11252e+02   -6.06645e+00    5.20983e-06

           Step           Time
       26255000    52510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16914e+04    5.98059e+04    4.11021e+04    3.73947e+03   -9.65324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85602e+04    3.77977e+05    9.52466e+05   -5.81770e+04   -7.31110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12649e+04   -5.86233e+06    1.18341e+06   -4.67891e+06   -4.21219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13146e+02   -2.11222e+02    5.50473e+01    5.16514e-06

           Step           Time
       26260000    52520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17016e+04    6.00477e+04    4.11176e+04    3.58796e+03   -9.48375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82211e+04    3.76904e+05    9.45649e+05   -5.80957e+04   -7.29823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10007e+04   -5.85758e+06    1.18340e+06   -4.67418e+06   -4.21221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.10633e+02   -4.13564e+01    5.23110e-06

           Step           Time
       26265000    52530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16728e+04    6.03441e+04    4.09666e+04    3.66020e+03   -9.52006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83107e+04    3.77698e+05    9.47635e+05   -5.81230e+04   -7.30264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10153e+04   -5.85898e+06    1.18672e+06   -4.67226e+06   -4.21218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14021e+02   -2.10830e+02    3.52008e+00    5.19155e-06

           Step           Time
       26270000    52540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19771e+04    6.02430e+04    4.11618e+04    3.57380e+03   -9.53442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83934e+04    3.77624e+05    9.51218e+05   -5.80719e+04   -7.30890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09747e+04   -5.86134e+06    1.18559e+06   -4.67575e+06   -4.21200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13722e+02   -2.10460e+02    3.50873e+01    5.12142e-06

           Step           Time
       26275000    52550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19732e+04    6.01000e+04    4.09498e+04    3.73001e+03   -9.44160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81769e+04    3.77780e+05    9.48112e+05   -5.81353e+04   -7.30573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08646e+04   -5.86162e+06    1.18608e+06   -4.67554e+06   -4.21200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13851e+02   -2.10919e+02   -2.30153e+01    5.17589e-06

           Step           Time
       26280000    52560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16757e+04    6.02311e+04    4.10059e+04    3.69395e+03   -9.38275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81357e+04    3.78242e+05    9.49297e+05   -5.80921e+04   -7.30999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11818e+04   -5.86400e+06    1.18213e+06   -4.68188e+06   -4.21182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12805e+02   -2.10606e+02   -2.11669e+01    5.16374e-06

           Step           Time
       26285000    52570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17367e+04    6.00437e+04    4.13518e+04    3.72964e+03   -9.49381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83558e+04    3.78215e+05    9.43844e+05   -5.81735e+04   -7.29632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13884e+04   -5.85533e+06    1.18125e+06   -4.67408e+06   -4.21181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12574e+02   -2.11196e+02   -1.28225e+00    5.19616e-06

           Step           Time
       26290000    52580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14700e+04    5.92105e+04    4.10435e+04    3.58723e+03   -9.70579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83820e+04    3.77892e+05    9.53258e+05   -5.81894e+04   -7.31373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07164e+04   -5.86607e+06    1.18148e+06   -4.68459e+06   -4.21172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.11311e+02    7.29052e+01    5.15818e-06

           Step           Time
       26295000    52590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17366e+04    6.01790e+04    4.07647e+04    3.57086e+03   -9.42302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83598e+04    3.77556e+05    9.46216e+05   -5.80900e+04   -7.30384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10854e+04   -5.86189e+06    1.18137e+06   -4.68052e+06   -4.21155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.10591e+02   -4.85106e+01    5.12970e-06

           Step           Time
       26300000    52600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16202e+04    6.01210e+04    4.10651e+04    3.73228e+03   -9.73583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81694e+04    3.78876e+05    9.45728e+05   -5.80902e+04   -7.29858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12370e+04   -5.85586e+06    1.18269e+06   -4.67317e+06   -4.21154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.10592e+02   -2.71973e+01    5.22254e-06

           Step           Time
       26305000    52610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13870e+04    6.00437e+04    4.08061e+04    3.61970e+03   -9.51366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82364e+04    3.77992e+05    9.45084e+05   -5.81556e+04   -7.30232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09701e+04   -5.86184e+06    1.18014e+06   -4.68170e+06   -4.21145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12281e+02   -2.11066e+02   -3.07295e+01    5.17656e-06

           Step           Time
       26310000    52620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15282e+04    5.96342e+04    4.11120e+04    3.77053e+03   -9.52253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82989e+04    3.78439e+05    9.48270e+05   -5.81883e+04   -7.30641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09027e+04   -5.86216e+06    1.18143e+06   -4.68073e+06   -4.21142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12622e+02   -2.11303e+02    3.38423e+01    5.29986e-06

           Step           Time
       26315000    52630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14525e+04    5.98943e+04    4.11638e+04    3.80001e+03   -9.45504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83609e+04    3.77846e+05    9.45445e+05   -5.81093e+04   -7.29965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11235e+04   -5.85813e+06    1.18338e+06   -4.67475e+06   -4.21130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13138e+02   -2.10731e+02   -2.55916e+01    5.26577e-06

           Step           Time
       26320000    52640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14297e+04    6.00352e+04    4.09186e+04    3.63815e+03   -9.60150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83399e+04    3.78732e+05    9.51369e+05   -5.81319e+04   -7.31194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10060e+04   -5.86421e+06    1.18460e+06   -4.67960e+06   -4.21117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13461e+02   -2.10894e+02    3.19363e+01    5.20447e-06

           Step           Time
       26325000    52650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17389e+04    6.05032e+04    4.12131e+04    3.75164e+03   -9.64862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81273e+04    3.78658e+05    9.47721e+05   -5.82170e+04   -7.30422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13195e+04   -5.85905e+06    1.18135e+06   -4.67770e+06   -4.21107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.11512e+02   -9.29938e-01    5.20599e-06

           Step           Time
       26330000    52660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14834e+04    5.99335e+04    4.10517e+04    3.75089e+03   -9.61121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84056e+04    3.77472e+05    9.46534e+05   -5.81777e+04   -7.30409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12106e+04   -5.86204e+06    1.18381e+06   -4.67822e+06   -4.21104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.11227e+02   -2.62324e+00    5.18719e-06

           Step           Time
       26335000    52670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21032e+04    5.98354e+04    4.10979e+04    3.68514e+03   -9.62083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82564e+04    3.79278e+05    9.43710e+05   -5.81398e+04   -7.30074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09469e+04   -5.85959e+06    1.18468e+06   -4.67491e+06   -4.21089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13482e+02   -2.10952e+02   -3.02357e+01    5.07800e-06

           Step           Time
       26340000    52680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18168e+04    5.98383e+04    4.11625e+04    3.68537e+03   -9.48089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85253e+04    3.78258e+05    9.52282e+05   -5.81393e+04   -7.30817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09520e+04   -5.85927e+06    1.18121e+06   -4.67806e+06   -4.21072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12563e+02   -2.10948e+02    4.94833e+01    5.17732e-06

           Step           Time
       26345000    52690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14795e+04    6.04810e+04    4.08889e+04    3.72206e+03   -9.62564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83243e+04    3.78999e+05    9.47465e+05   -5.81525e+04   -7.30367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10515e+04   -5.85904e+06    1.18324e+06   -4.67580e+06   -4.21074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.11044e+02    1.74001e+01    5.23660e-06

           Step           Time
       26350000    52700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18404e+04    5.97901e+04    4.12582e+04    3.63194e+03   -9.56627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83188e+04    3.78297e+05    9.41335e+05   -5.81324e+04   -7.29438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11641e+04   -5.85644e+06    1.18044e+06   -4.67600e+06   -4.21063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12360e+02   -2.10898e+02   -4.52480e+01    5.32719e-06

           Step           Time
       26355000    52710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16048e+04    6.01027e+04    4.10823e+04    3.48173e+03   -9.72756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83000e+04    3.78758e+05    9.41922e+05   -5.81971e+04   -7.29830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10627e+04   -5.85991e+06    1.18367e+06   -4.67624e+06   -4.21069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13213e+02   -2.11368e+02   -1.13558e+01    5.23595e-06

           Step           Time
       26360000    52720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13418e+04    5.98228e+04    4.06899e+04    3.67808e+03   -9.41954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84717e+04    3.78711e+05    9.45900e+05   -5.80442e+04   -7.30289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11231e+04   -5.86061e+06    1.18508e+06   -4.67553e+06   -4.21057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13586e+02   -2.10259e+02   -3.30321e+01    5.27787e-06

           Step           Time
       26365000    52730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20417e+04    5.98441e+04    4.14024e+04    3.63229e+03   -9.65314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81789e+04    3.77997e+05    9.49110e+05   -5.81721e+04   -7.30828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10639e+04   -5.86284e+06    1.18283e+06   -4.68001e+06   -4.21045e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12992e+02   -2.11186e+02    1.77770e+01    5.24802e-06

           Step           Time
       26370000    52740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17187e+04    5.90287e+04    4.05935e+04    3.64991e+03   -9.46824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83172e+04    3.78257e+05    9.44111e+05   -5.81598e+04   -7.30463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07592e+04   -5.86582e+06    1.17824e+06   -4.68758e+06   -4.21035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11778e+02   -2.11097e+02   -7.10643e+01    5.16043e-06

           Step           Time
       26375000    52750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15160e+04    5.97374e+04    4.04532e+04    3.51106e+03   -9.47111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83738e+04    3.78048e+05    9.50880e+05   -5.81157e+04   -7.31025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07493e+04   -5.86456e+06    1.18207e+06   -4.68250e+06   -4.21025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.10777e+02    2.20573e+01    5.14250e-06

Writing checkpoint, step 26379600 at Wed Sep 11 16:20:34 2024


           Step           Time
       26380000    52760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17874e+04    6.02767e+04    4.13036e+04    3.71781e+03   -9.55953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84170e+04    3.77990e+05    9.46391e+05   -5.80884e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12923e+04   -5.86001e+06    1.18130e+06   -4.67872e+06   -4.21007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12586e+02   -2.10579e+02   -3.22820e+01    5.17079e-06

           Step           Time
       26385000    52770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12375e+04    6.02787e+04    4.11274e+04    3.59438e+03   -9.64954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84528e+04    3.78238e+05    9.45544e+05   -5.80598e+04   -7.30102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10267e+04   -5.85923e+06    1.18305e+06   -4.67618e+06   -4.21015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.10372e+02   -7.05905e+00    5.22326e-06

           Step           Time
       26390000    52780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15657e+04    5.98541e+04    4.10678e+04    3.55405e+03   -9.34045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82905e+04    3.79492e+05    9.49737e+05   -5.81871e+04   -7.31297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10735e+04   -5.86587e+06    1.18122e+06   -4.68464e+06   -4.20996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12566e+02   -2.11295e+02    3.28795e+01    5.16851e-06

           Step           Time
       26395000    52790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18146e+04    6.03086e+04    4.08858e+04    3.59786e+03   -9.53187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84661e+04    3.79090e+05    9.46846e+05   -5.80982e+04   -7.30480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10464e+04   -5.86038e+06    1.18428e+06   -4.67610e+06   -4.20992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13375e+02   -2.10650e+02   -8.04819e+00    5.25323e-06

           Step           Time
       26400000    52800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15556e+04    6.08957e+04    4.09057e+04    3.66278e+03   -9.66628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83929e+04    3.79160e+05    9.46137e+05   -5.81522e+04   -7.30087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10743e+04   -5.85691e+06    1.18002e+06   -4.67689e+06   -4.20976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12247e+02   -2.11041e+02   -1.50987e+01    5.18060e-06

           Step           Time
       26405000    52810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17122e+04    5.96176e+04    4.06507e+04    3.68640e+03   -9.60731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81962e+04    3.79009e+05    9.44663e+05   -5.81935e+04   -7.30468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10831e+04   -5.86386e+06    1.18426e+06   -4.67960e+06   -4.20975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13371e+02   -2.11341e+02   -4.16232e+01    5.24359e-06

           Step           Time
       26410000    52820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15942e+04    5.99990e+04    4.08939e+04    3.66380e+03   -9.53634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82159e+04    3.78609e+05    9.48283e+05   -5.81250e+04   -7.30754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07537e+04   -5.86319e+06    1.18263e+06   -4.68056e+06   -4.20962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.10844e+02    2.53301e+00    5.27474e-06

           Step           Time
       26415000    52830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12505e+04    6.00310e+04    4.12782e+04    3.85812e+03   -9.53969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83618e+04    3.78347e+05    9.48504e+05   -5.80423e+04   -7.30394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11443e+04   -5.85875e+06    1.18149e+06   -4.67726e+06   -4.20954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.10246e+02    8.01627e+00    5.27728e-06

           Step           Time
       26420000    52840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18944e+04    6.02906e+04    4.10682e+04    3.70869e+03   -9.59443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81906e+04    3.78263e+05    9.46677e+05   -5.81785e+04   -7.30306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12106e+04   -5.85953e+06    1.18353e+06   -4.67601e+06   -4.20936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.11232e+02   -1.32241e+01    5.22970e-06

Writing checkpoint, step 26424800 at Wed Sep 11 16:35:33 2024


           Step           Time
       26425000    52850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12824e+04    6.03494e+04    4.09381e+04    3.64973e+03   -9.64078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84613e+04    3.79033e+05    9.50607e+05   -5.81485e+04   -7.31060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09906e+04   -5.86308e+06    1.18566e+06   -4.67741e+06   -4.20934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13741e+02   -2.11015e+02    7.16317e+01    5.21660e-06

           Step           Time
       26430000    52860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17549e+04    5.95783e+04    4.07908e+04    3.66077e+03   -9.55537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83515e+04    3.78786e+05    9.50486e+05   -5.81661e+04   -7.30882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09766e+04   -5.86216e+06    1.18337e+06   -4.67879e+06   -4.20926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13133e+02   -2.11143e+02    4.06987e+01    5.29844e-06

           Step           Time
       26435000    52870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20549e+04    6.09294e+04    4.08125e+04    3.57614e+03   -9.48543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82421e+04    3.78156e+05    9.50822e+05   -5.80971e+04   -7.30750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11727e+04   -5.85932e+06    1.18418e+06   -4.67514e+06   -4.20911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.10643e+02    5.11835e+01    5.26542e-06

           Step           Time
       26440000    52880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14835e+04    5.97323e+04    4.13709e+04    3.69354e+03   -9.36818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83090e+04    3.79439e+05    9.47060e+05   -5.82020e+04   -7.30510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11623e+04   -5.86042e+06    1.18316e+06   -4.67726e+06   -4.20908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13079e+02   -2.11403e+02    4.39436e+01    5.19244e-06

           Step           Time
       26445000    52890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14193e+04    5.98087e+04    4.10288e+04    3.78588e+03   -9.48565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83438e+04    3.79798e+05    9.48502e+05   -5.81830e+04   -7.30446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06180e+04   -5.85882e+06    1.18358e+06   -4.67524e+06   -4.20899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.11265e+02    6.46963e+01    5.17052e-06

           Step           Time
       26450000    52900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12452e+04    5.96287e+04    4.09374e+04    3.59737e+03   -9.45194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82498e+04    3.78199e+05    9.48581e+05   -5.81538e+04   -7.30797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13649e+04   -5.86378e+06    1.18174e+06   -4.68204e+06   -4.20898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12702e+02   -2.11053e+02   -7.84088e-01    5.22389e-06

           Step           Time
       26455000    52910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15836e+04    6.03876e+04    4.09384e+04    3.70197e+03   -9.63609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81323e+04    3.77918e+05    9.50825e+05   -5.81866e+04   -7.30843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11567e+04   -5.86161e+06    1.18279e+06   -4.67882e+06   -4.20887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.11291e+02    4.49590e+01    5.25581e-06

           Step           Time
       26460000    52920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19185e+04    6.11313e+04    4.09180e+04    3.53511e+03   -9.50900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81143e+04    3.78286e+05    9.47514e+05   -5.81738e+04   -7.30451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09749e+04   -5.85980e+06    1.18185e+06   -4.67795e+06   -4.20877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12733e+02   -2.11198e+02   -3.70191e+01    5.22981e-06

           Step           Time
       26465000    52930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13737e+04    5.92751e+04    4.10185e+04    3.74946e+03   -9.53792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82376e+04    3.79151e+05    9.48397e+05   -5.81908e+04   -7.30742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10751e+04   -5.86287e+06    1.17916e+06   -4.68371e+06   -4.20878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12021e+02   -2.11322e+02    9.71617e+00    5.19298e-06

           Step           Time
       26470000    52940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17119e+04    6.05194e+04    4.09102e+04    3.76921e+03   -9.49325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84024e+04    3.77985e+05    9.49549e+05   -5.81738e+04   -7.30808e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12298e+04   -5.86167e+06    1.18345e+06   -4.67822e+06   -4.20862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.11198e+02    1.75034e+01    5.12246e-06

           Step           Time
       26475000    52950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15576e+04    5.99337e+04    4.08897e+04    3.73855e+03   -9.55789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83580e+04    3.79005e+05    9.49403e+05   -5.80938e+04   -7.30594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09094e+04   -5.85980e+06    1.18319e+06   -4.67661e+06   -4.20863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.10619e+02    3.41072e+01    5.25319e-06

           Step           Time
       26480000    52960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13239e+04    5.98952e+04    4.12247e+04    3.69904e+03   -9.62005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83788e+04    3.79751e+05    9.50614e+05   -5.81468e+04   -7.30685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13222e+04   -5.85841e+06    1.18299e+06   -4.67542e+06   -4.20845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.11002e+02    5.48576e+01    5.21877e-06

           Step           Time
       26485000    52970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15709e+04    6.04169e+04    4.11900e+04    3.64019e+03   -9.51625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82665e+04    3.78394e+05    9.49928e+05   -5.82536e+04   -7.30772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06489e+04   -5.86144e+06    1.18174e+06   -4.67969e+06   -4.20845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12704e+02   -2.11777e+02    7.20410e+01    5.25290e-06

           Step           Time
       26490000    52980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15357e+04    6.02379e+04    4.12507e+04    3.65516e+03   -9.48766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84423e+04    3.78833e+05    9.51006e+05   -5.80737e+04   -7.31067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10911e+04   -5.86218e+06    1.18169e+06   -4.68049e+06   -4.20836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12689e+02   -2.10473e+02   -9.11212e-01    5.21136e-06

           Step           Time
       26495000    52990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18713e+04    5.93560e+04    4.09315e+04    3.55011e+03   -9.58158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80864e+04    3.77791e+05    9.46721e+05   -5.81427e+04   -7.30724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11464e+04   -5.86551e+06    1.17897e+06   -4.68654e+06   -4.20830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11970e+02   -2.10973e+02   -5.48620e+01    5.25033e-06

           Step           Time
       26500000    53000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17471e+04    6.03530e+04    4.09436e+04    3.66036e+03   -9.28459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81833e+04    3.79198e+05    9.51017e+05   -5.82403e+04   -7.31091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10389e+04   -5.86230e+06    1.18634e+06   -4.67595e+06   -4.20817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13921e+02   -2.11681e+02    8.15886e+01    5.28870e-06

           Step           Time
       26505000    53010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14376e+04    5.96101e+04    4.11908e+04    3.61778e+03   -9.44115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83118e+04    3.77785e+05    9.46890e+05   -5.80895e+04   -7.30849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09617e+04   -5.86622e+06    1.18391e+06   -4.68231e+06   -4.20822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13278e+02   -2.10587e+02   -3.36240e+01    5.21760e-06

           Step           Time
       26510000    53020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17536e+04    6.03085e+04    4.08069e+04    3.71819e+03   -9.58604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83978e+04    3.77859e+05    9.49409e+05   -5.81036e+04   -7.30484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12599e+04   -5.85902e+06    1.18530e+06   -4.67372e+06   -4.20799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13645e+02   -2.10690e+02    4.35425e+01    5.24263e-06

           Step           Time
       26515000    53030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14563e+04    5.98572e+04    4.09796e+04    3.68505e+03   -9.50627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82464e+04    3.78620e+05    9.50247e+05   -5.81607e+04   -7.30569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10688e+04   -5.85920e+06    1.18480e+06   -4.67440e+06   -4.20793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13513e+02   -2.11103e+02    5.11666e+01    5.27178e-06

           Step           Time
       26520000    53040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14691e+04    5.95005e+04    4.09687e+04    3.80271e+03   -9.44432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83382e+04    3.78618e+05    9.43233e+05   -5.81672e+04   -7.30094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11122e+04   -5.86150e+06    1.18451e+06   -4.67699e+06   -4.20784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13437e+02   -2.11151e+02   -3.45860e+01    5.24018e-06

           Step           Time
       26525000    53050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14997e+04    6.02714e+04    4.07967e+04    3.84252e+03   -9.35930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83714e+04    3.78007e+05    9.49394e+05   -5.81755e+04   -7.30485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12508e+04   -5.85895e+06    1.18583e+06   -4.67312e+06   -4.20768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13786e+02   -2.11211e+02    4.30811e+01    5.21752e-06

           Step           Time
       26530000    53060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13353e+04    5.99349e+04    4.07599e+04    3.73538e+03   -9.40690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83947e+04    3.78902e+05    9.50258e+05   -5.81565e+04   -7.30750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12808e+04   -5.86046e+06    1.18064e+06   -4.67982e+06   -4.20766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12412e+02   -2.11073e+02    5.42292e+01    5.20149e-06

           Step           Time
       26535000    53070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18902e+04    6.01618e+04    4.08869e+04    3.56582e+03   -9.53004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83106e+04    3.77705e+05    9.43567e+05   -5.81913e+04   -7.30157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11440e+04   -5.86206e+06    1.18103e+06   -4.68103e+06   -4.20758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12516e+02   -2.11326e+02   -5.93768e+01    5.30961e-06

           Step           Time
       26540000    53080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13880e+04    6.03228e+04    4.12153e+04    3.70932e+03   -9.49354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85049e+04    3.78352e+05    9.48535e+05   -5.81193e+04   -7.30676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10348e+04   -5.86132e+06    1.18066e+06   -4.68065e+06   -4.20738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12418e+02   -2.10803e+02    4.13212e+01    5.16059e-06

           Step           Time
       26545000    53090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12529e+04    5.97620e+04    4.08142e+04    3.58882e+03   -9.52660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82671e+04    3.78721e+05    9.50925e+05   -5.81649e+04   -7.31126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09692e+04   -5.86465e+06    1.18373e+06   -4.68092e+06   -4.20748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.11133e+02    2.02599e+01    5.34273e-06

           Step           Time
       26550000    53100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16549e+04    6.00754e+04    4.09895e+04    3.72657e+03   -9.43802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82830e+04    3.78201e+05    9.49651e+05   -5.82171e+04   -7.30956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10505e+04   -5.86358e+06    1.17989e+06   -4.68369e+06   -4.20729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12214e+02   -2.11513e+02    2.40862e+01    5.26485e-06

           Step           Time
       26555000    53110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17785e+04    5.95089e+04    4.10290e+04    3.56462e+03   -9.29009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81590e+04    3.78547e+05    9.46602e+05   -5.81883e+04   -7.30615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09998e+04   -5.86344e+06    1.18226e+06   -4.68118e+06   -4.20727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12841e+02   -2.11304e+02   -1.98841e+01    5.25258e-06

           Step           Time
       26560000    53120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14766e+04    6.03602e+04    4.08167e+04    3.49479e+03   -9.55074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82746e+04    3.78789e+05    9.47997e+05   -5.81301e+04   -7.30545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12223e+04   -5.86070e+06    1.18702e+06   -4.67368e+06   -4.20718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14101e+02   -2.10881e+02    1.12376e+01    5.30090e-06

           Step           Time
       26565000    53130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18011e+04    5.97155e+04    4.10180e+04    3.59661e+03   -9.71992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83725e+04    3.79393e+05    9.45204e+05   -5.81414e+04   -7.30511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09530e+04   -5.86291e+06    1.17894e+06   -4.68397e+06   -4.20704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11963e+02   -2.10964e+02   -4.76987e+01    5.30208e-06

           Step           Time
       26570000    53140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16209e+04    6.02487e+04    4.07781e+04    3.50810e+03   -9.36019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82095e+04    3.78204e+05    9.44387e+05   -5.81563e+04   -7.30210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11960e+04   -5.86147e+06    1.18241e+06   -4.67906e+06   -4.20707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12881e+02   -2.11071e+02   -1.85658e+01    5.29496e-06

           Step           Time
       26575000    53150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13846e+04    6.01404e+04    4.08428e+04    3.57185e+03   -9.36857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82401e+04    3.77777e+05    9.50308e+05   -5.81708e+04   -7.30797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11249e+04   -5.86212e+06    1.18294e+06   -4.67918e+06   -4.20695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.11177e+02    4.94104e+01    5.19981e-06

           Step           Time
       26580000    53160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17947e+04    5.97478e+04    4.10633e+04    3.56607e+03   -9.51696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81001e+04    3.78794e+05    9.45582e+05   -5.80990e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13689e+04   -5.86056e+06    1.18427e+06   -4.67628e+06   -4.20688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13374e+02   -2.10656e+02   -2.47719e+01    5.12948e-06

           Step           Time
       26585000    53170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18349e+04    5.97961e+04    4.11058e+04    3.70749e+03   -9.46723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84372e+04    3.78548e+05    9.46311e+05   -5.81746e+04   -7.29898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10781e+04   -5.85580e+06    1.18235e+06   -4.67345e+06   -4.20679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.11204e+02    4.89975e+01    5.13317e-06

           Step           Time
       26590000    53180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18681e+04    5.96137e+04    4.10372e+04    3.53150e+03   -9.32865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82432e+04    3.77770e+05    9.50104e+05   -5.81586e+04   -7.30662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13414e+04   -5.86060e+06    1.18235e+06   -4.67824e+06   -4.20669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.11088e+02    1.49028e+01    5.21362e-06

Writing checkpoint, step 26593300 at Wed Sep 11 16:50:34 2024


           Step           Time
       26595000    53190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15753e+04    5.99276e+04    4.08001e+04    3.62298e+03   -9.43113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81542e+04    3.78877e+05    9.47770e+05   -5.81237e+04   -7.30670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08928e+04   -5.86263e+06    1.17871e+06   -4.68392e+06   -4.20648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11901e+02   -2.10835e+02    5.74120e+00    5.21836e-06

           Step           Time
       26600000    53200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17761e+04    6.00164e+04    4.10001e+04    3.71093e+03   -9.34736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82961e+04    3.77765e+05    9.42669e+05   -5.81794e+04   -7.29805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11314e+04   -5.85921e+06    1.18140e+06   -4.67781e+06   -4.20650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.11239e+02   -4.48990e+01    5.18541e-06

           Step           Time
       26605000    53210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17513e+04    6.01009e+04    4.05647e+04    3.73404e+03   -9.35543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83586e+04    3.77524e+05    9.48438e+05   -5.81489e+04   -7.30246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11041e+04   -5.85839e+06    1.18161e+06   -4.67678e+06   -4.20630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.11018e+02    2.39872e+01    5.20678e-06

           Step           Time
       26610000    53220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18008e+04    6.03046e+04    4.07577e+04    3.77183e+03   -9.40685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83843e+04    3.78293e+05    9.46909e+05   -5.81423e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10775e+04   -5.85966e+06    1.18145e+06   -4.67821e+06   -4.20626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12626e+02   -2.10970e+02   -2.22816e+01    5.24559e-06

           Step           Time
       26615000    53230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17310e+04    5.98499e+04    4.07710e+04    3.84888e+03   -9.66407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83342e+04    3.78147e+05    9.46830e+05   -5.81059e+04   -7.30372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10588e+04   -5.86092e+06    1.18447e+06   -4.67645e+06   -4.20625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.10706e+02   -1.08766e+01    5.18458e-06

           Step           Time
       26620000    53240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18063e+04    5.95616e+04    4.09589e+04    3.67673e+03   -9.56956e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83536e+04    3.78104e+05    9.46590e+05   -5.82418e+04   -7.30291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11545e+04   -5.86051e+06    1.18053e+06   -4.67998e+06   -4.20610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12383e+02   -2.11692e+02    1.36170e+01    5.19294e-06

           Step           Time
       26625000    53250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14183e+04    5.92749e+04    4.09881e+04    3.72415e+03   -9.58404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83956e+04    3.79228e+05    9.45437e+05   -5.81268e+04   -7.30153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10444e+04   -5.85973e+06    1.18277e+06   -4.67697e+06   -4.20604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.10857e+02    2.52893e+00    5.26383e-06

           Step           Time
       26630000    53260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16752e+04    5.98836e+04    4.08682e+04    3.71061e+03   -9.46404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82285e+04    3.77551e+05    9.48781e+05   -5.81242e+04   -7.30439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12373e+04   -5.86004e+06    1.18534e+06   -4.67470e+06   -4.20593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13656e+02   -2.10839e+02    2.07727e+01    5.22030e-06

           Step           Time
       26635000    53270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17179e+04    6.00774e+04    4.08219e+04    3.54101e+03   -9.57888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81830e+04    3.77318e+05    9.46540e+05   -5.81876e+04   -7.30452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13905e+04   -5.86269e+06    1.18164e+06   -4.68105e+06   -4.20578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.11299e+02   -1.99102e+00    5.32471e-06

           Step           Time
       26640000    53280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17170e+04    6.01641e+04    4.07672e+04    3.74581e+03   -9.46280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81182e+04    3.77166e+05    9.43974e+05   -5.82373e+04   -7.30366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09454e+04   -5.86476e+06    1.18491e+06   -4.67985e+06   -4.20575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13543e+02   -2.11659e+02   -3.94220e+01    5.22458e-06

           Step           Time
       26645000    53290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17896e+04    6.01193e+04    4.11663e+04    3.61737e+03   -9.62448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83657e+04    3.77539e+05    9.47121e+05   -5.81738e+04   -7.30463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10603e+04   -5.86165e+06    1.18303e+06   -4.67861e+06   -4.20562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.11199e+02    1.69042e+00    5.23557e-06

           Step           Time
       26650000    53300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12883e+04    6.01479e+04    4.10434e+04    3.57830e+03   -9.64903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82673e+04    3.77431e+05    9.50944e+05   -5.81056e+04   -7.30904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11132e+04   -5.86298e+06    1.18484e+06   -4.67814e+06   -4.20556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13524e+02   -2.10704e+02    4.33796e+01    5.16882e-06

           Step           Time
       26655000    53310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16038e+04    5.95195e+04    4.08410e+04    3.49292e+03   -9.36984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83339e+04    3.77505e+05    9.50353e+05   -5.81007e+04   -7.31036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08877e+04   -5.86530e+06    1.17909e+06   -4.68621e+06   -4.20547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12001e+02   -2.10669e+02   -7.97973e+00    5.16891e-06

           Step           Time
       26660000    53320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15710e+04    6.01959e+04    4.08889e+04    3.81961e+03   -9.33944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83068e+04    3.77601e+05    9.48135e+05   -5.81188e+04   -7.30460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07940e+04   -5.86074e+06    1.18779e+06   -4.67295e+06   -4.20548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14304e+02   -2.10800e+02   -1.12530e+01    5.18100e-06

           Step           Time
       26665000    53330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15796e+04    6.08401e+04    4.11884e+04    3.69762e+03   -9.65402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84247e+04    3.77187e+05    9.49637e+05   -5.81848e+04   -7.30295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09943e+04   -5.85724e+06    1.18128e+06   -4.67596e+06   -4.20525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12581e+02   -2.11278e+02    7.47712e+01    5.16281e-06

           Step           Time
       26670000    53340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16097e+04    5.98259e+04    4.09070e+04    3.74382e+03   -9.42834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84486e+04    3.77407e+05    9.50627e+05   -5.81897e+04   -7.30795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12320e+04   -5.86176e+06    1.17958e+06   -4.68219e+06   -4.20522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12131e+02   -2.11314e+02    6.43388e+01    5.22620e-06

           Step           Time
       26675000    53350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20838e+04    6.06111e+04    4.10053e+04    3.57517e+03   -9.55273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81106e+04    3.78108e+05    9.48402e+05   -5.81236e+04   -7.30499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09999e+04   -5.85977e+06    1.18337e+06   -4.67639e+06   -4.20502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13136e+02   -2.10834e+02   -1.09148e+00    5.23599e-06

           Step           Time
       26680000    53360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19424e+04    5.94757e+04    4.12291e+04    3.61977e+03   -9.51198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82985e+04    3.77866e+05    9.52136e+05   -5.80721e+04   -7.30615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11899e+04   -5.85797e+06    1.18326e+06   -4.67471e+06   -4.20508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13106e+02   -2.10462e+02    1.31894e+01    5.21195e-06

           Step           Time
       26685000    53370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17712e+04    5.91887e+04    4.07806e+04    3.68706e+03   -9.28471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83085e+04    3.78886e+05    9.46438e+05   -5.81697e+04   -7.30776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11472e+04   -5.86501e+06    1.18225e+06   -4.68276e+06   -4.20502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.11168e+02   -1.39230e+01    5.19823e-06

           Step           Time
       26690000    53380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14739e+04    5.97661e+04    4.10525e+04    3.58963e+03   -9.35612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83887e+04    3.77512e+05    9.49899e+05   -5.81764e+04   -7.30675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09677e+04   -5.86163e+06    1.18242e+06   -4.67921e+06   -4.20490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.11217e+02    3.79591e+01    5.19655e-06

           Step           Time
       26695000    53390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19621e+04    5.99591e+04    4.10787e+04    3.75395e+03   -9.54441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83289e+04    3.77598e+05    9.47949e+05   -5.81282e+04   -7.30357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13283e+04   -5.85928e+06    1.18449e+06   -4.67479e+06   -4.20477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13431e+02   -2.10868e+02    2.60600e+01    5.18703e-06

           Step           Time
       26700000    53400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17152e+04    6.05765e+04    4.08679e+04    3.56704e+03   -9.44273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83753e+04    3.77457e+05    9.43149e+05   -5.81344e+04   -7.30091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10509e+04   -5.86172e+06    1.18579e+06   -4.67594e+06   -4.20472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13774e+02   -2.10912e+02   -5.72080e+01    5.30858e-06

           Step           Time
       26705000    53410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18034e+04    6.04024e+04    4.10830e+04    3.66486e+03   -9.42620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80554e+04    3.77290e+05    9.46907e+05   -5.81247e+04   -7.30251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09603e+04   -5.85990e+06    1.18567e+06   -4.67423e+06   -4.20469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13743e+02   -2.10842e+02   -3.82425e+01    5.27625e-06

           Step           Time
       26710000    53420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19881e+04    5.96954e+04    4.09545e+04    3.79057e+03   -9.52332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81067e+04    3.76316e+05    9.52988e+05   -5.81622e+04   -7.31150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09889e+04   -5.86436e+06    1.18099e+06   -4.68338e+06   -4.20460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12504e+02   -2.11114e+02    2.10058e+01    5.22481e-06

           Step           Time
       26715000    53430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14413e+04    5.98025e+04    4.09660e+04    3.63721e+03   -9.52941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83274e+04    3.77300e+05    9.51976e+05   -5.81710e+04   -7.31048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07961e+04   -5.86394e+06    1.17896e+06   -4.68498e+06   -4.20449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11968e+02   -2.11178e+02    5.06180e+01    5.18295e-06

           Step           Time
       26720000    53440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17814e+04    6.06073e+04    4.11374e+04    3.65632e+03   -9.54185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81156e+04    3.77605e+05    9.47077e+05   -5.81612e+04   -7.30322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09799e+04   -5.85997e+06    1.18110e+06   -4.67887e+06   -4.20440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12533e+02   -2.11107e+02   -2.53730e+01    5.20024e-06

           Step           Time
       26725000    53450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15251e+04    6.00307e+04    4.11718e+04    3.67112e+03   -9.48244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82931e+04    3.78022e+05    9.50168e+05   -5.82126e+04   -7.30935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09235e+04   -5.86324e+06    1.18282e+06   -4.68042e+06   -4.20441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.11480e+02    6.32329e+01    5.26543e-06

           Step           Time
       26730000    53460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18538e+04    6.03608e+04    4.10974e+04    3.66102e+03   -9.57750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81989e+04    3.76587e+05    9.47970e+05   -5.80773e+04   -7.30230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13655e+04   -5.85886e+06    1.18561e+06   -4.67324e+06   -4.20430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13728e+02   -2.10499e+02    6.77971e+00    5.30021e-06

           Step           Time
       26735000    53470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17303e+04    6.10694e+04    4.09951e+04    3.70814e+03   -9.36648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84157e+04    3.77736e+05    9.47496e+05   -5.81313e+04   -7.30344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14451e+04   -5.85834e+06    1.18462e+06   -4.67372e+06   -4.20427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13465e+02   -2.10891e+02    1.22192e+01    5.28113e-06

           Step           Time
       26740000    53480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16115e+04    6.05904e+04    4.13718e+04    3.69144e+03   -9.44983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82831e+04    3.77461e+05    9.50122e+05   -5.81419e+04   -7.30427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10222e+04   -5.85770e+06    1.18645e+06   -4.67125e+06   -4.20414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13950e+02   -2.10967e+02    5.72453e+01    5.25235e-06

           Step           Time
       26745000    53490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12106e+04    6.00152e+04    4.11139e+04    3.84413e+03   -9.53353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81272e+04    3.78058e+05    9.46013e+05   -5.80935e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11177e+04   -5.86244e+06    1.17944e+06   -4.68300e+06   -4.20410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12094e+02   -2.10616e+02   -4.92657e+01    5.31275e-06

           Step           Time
       26750000    53500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15008e+04    6.00638e+04    4.11717e+04    3.55251e+03   -9.43469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84160e+04    3.77984e+05    9.46690e+05   -5.81266e+04   -7.30688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07317e+04   -5.86433e+06    1.18228e+06   -4.68205e+06   -4.20397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.10856e+02   -1.35712e+01    5.28169e-06

           Step           Time
       26755000    53510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17369e+04    5.97976e+04    4.11842e+04    3.72750e+03   -9.57376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83920e+04    3.77345e+05    9.50765e+05   -5.81995e+04   -7.30695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11460e+04   -5.86063e+06    1.18323e+06   -4.67740e+06   -4.20391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13097e+02   -2.11385e+02    6.59009e+01    5.24985e-06

           Step           Time
       26760000    53520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13226e+04    5.99574e+04    4.07842e+04    3.64960e+03   -9.31319e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82564e+04    3.76992e+05    9.41844e+05   -5.81348e+04   -7.30082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10189e+04   -5.86444e+06    1.18063e+06   -4.68381e+06   -4.20388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12409e+02   -2.10916e+02   -9.32961e+01    5.20083e-06

Writing checkpoint, step 26761800 at Wed Sep 11 17:05:33 2024


           Step           Time
       26765000    53530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14418e+04    6.02842e+04    4.11360e+04    3.72076e+03   -9.56475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82819e+04    3.77845e+05    9.45529e+05   -5.81799e+04   -7.30376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07944e+04   -5.86247e+06    1.18377e+06   -4.67870e+06   -4.20375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.11242e+02    1.63801e+01    5.24817e-06

           Step           Time
       26770000    53540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18243e+04    6.01334e+04    4.11744e+04    3.51756e+03   -9.50473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81133e+04    3.77185e+05    9.44734e+05   -5.82181e+04   -7.30314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08818e+04   -5.86330e+06    1.18429e+06   -4.67900e+06   -4.20366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13379e+02   -2.11519e+02   -3.68079e+01    5.21304e-06

           Step           Time
       26775000    53550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15080e+04    5.96543e+04    4.11569e+04    3.80092e+03   -9.26660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83991e+04    3.77451e+05    9.42655e+05   -5.81534e+04   -7.30043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09825e+04   -5.86224e+06    1.18355e+06   -4.67869e+06   -4.20364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.11050e+02   -1.30693e+01    5.25162e-06

           Step           Time
       26780000    53560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17834e+04    6.08739e+04    4.14409e+04    3.71778e+03   -9.55862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81248e+04    3.77513e+05    9.50416e+05   -5.81320e+04   -7.30319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13940e+04   -5.85561e+06    1.18681e+06   -4.66881e+06   -4.20345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14044e+02   -2.10896e+02    4.89300e+01    5.25954e-06

           Step           Time
       26785000    53570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18465e+04    5.99773e+04    4.08913e+04    3.72561e+03   -9.21025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82718e+04    3.77425e+05    9.46021e+05   -5.81540e+04   -7.30015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08643e+04   -5.85850e+06    1.18490e+06   -4.67360e+06   -4.20345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13538e+02   -2.11055e+02   -2.93479e+01    5.32324e-06

           Step           Time
       26790000    53580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18873e+04    6.02669e+04    4.04909e+04    3.68843e+03   -9.33316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83115e+04    3.77512e+05    9.48313e+05   -5.81423e+04   -7.30455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09240e+04   -5.86063e+06    1.18672e+06   -4.67391e+06   -4.20334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14021e+02   -2.10970e+02    1.50065e+01    5.26800e-06

           Step           Time
       26795000    53590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13888e+04    6.02129e+04    4.10581e+04    3.74803e+03   -9.45884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84291e+04    3.77808e+05    9.42048e+05   -5.81710e+04   -7.29375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11272e+04   -5.85556e+06    1.18546e+06   -4.67010e+06   -4.20327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13689e+02   -2.11178e+02   -2.30920e+01    5.31089e-06

           Step           Time
       26800000    53600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17783e+04    6.02897e+04    4.08807e+04    3.66465e+03   -9.41641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83609e+04    3.77353e+05    9.50425e+05   -5.81426e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14596e+04   -5.85751e+06    1.17976e+06   -4.67775e+06   -4.20314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12178e+02   -2.10972e+02    1.74681e+01    5.20768e-06

           Step           Time
       26805000    53610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17324e+04    6.06219e+04    4.11255e+04    3.71968e+03   -9.52585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82159e+04    3.77225e+05    9.49256e+05   -5.82314e+04   -7.30634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09097e+04   -5.86129e+06    1.18196e+06   -4.67933e+06   -4.20303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.11616e+02    7.24843e+00    5.32996e-06

           Step           Time
       26810000    53620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19251e+04    6.07156e+04    4.10827e+04    3.65150e+03   -9.28307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79388e+04    3.77114e+05    9.43045e+05   -5.80976e+04   -7.29516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13116e+04   -5.85576e+06    1.18195e+06   -4.67381e+06   -4.20296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12759e+02   -2.10646e+02   -6.50718e+01    5.34207e-06

           Step           Time
       26815000    53630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12280e+04    6.01195e+04    4.12841e+04    3.63608e+03   -9.35262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82351e+04    3.77293e+05    9.45134e+05   -5.81296e+04   -7.29798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11803e+04   -5.85735e+06    1.18047e+06   -4.67688e+06   -4.20282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12368e+02   -2.10878e+02    5.25505e+00    5.32363e-06

           Step           Time
       26820000    53640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15597e+04    6.00137e+04    4.12491e+04    3.68229e+03   -9.34233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84358e+04    3.76865e+05    9.45389e+05   -5.81333e+04   -7.30202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12254e+04   -5.86107e+06    1.18305e+06   -4.67801e+06   -4.20278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.10905e+02   -1.59209e-01    5.32135e-06

           Step           Time
       26825000    53650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17941e+04    6.02184e+04    4.11746e+04    3.74118e+03   -9.54005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85568e+04    3.77868e+05    9.48550e+05   -5.80874e+04   -7.30654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08056e+04   -5.86146e+06    1.18485e+06   -4.67661e+06   -4.20270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13525e+02   -2.10572e+02    3.41596e+01    5.22142e-06

           Step           Time
       26830000    53660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16177e+04    6.01819e+04    4.09897e+04    3.75235e+03   -9.47162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83078e+04    3.77882e+05    9.45618e+05   -5.81445e+04   -7.30435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07375e+04   -5.86288e+06    1.18257e+06   -4.68031e+06   -4.20271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.10986e+02   -2.37660e+01    5.28936e-06

           Step           Time
       26835000    53670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14700e+04    6.01645e+04    4.11388e+04    3.87163e+03   -9.59149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83487e+04    3.77835e+05    9.44598e+05   -5.80975e+04   -7.30166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13570e+04   -5.86057e+06    1.18382e+06   -4.67675e+06   -4.20260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.10645e+02   -5.92470e+01    5.17060e-06

           Step           Time
       26840000    53680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15615e+04    6.01460e+04    4.13176e+04    3.70934e+03   -9.45220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82628e+04    3.77774e+05    9.45612e+05   -5.81755e+04   -7.30367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09891e+04   -5.86193e+06    1.18355e+06   -4.67837e+06   -4.20252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.11211e+02   -1.43067e+01    5.35408e-06

           Step           Time
       26845000    53690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17117e+04    5.97293e+04    4.10249e+04    3.68603e+03   -9.43287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85514e+04    3.78166e+05    9.45806e+05   -5.81347e+04   -7.30039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13207e+04   -5.85796e+06    1.18525e+06   -4.67272e+06   -4.20245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13631e+02   -2.10915e+02   -3.49378e+01    5.20475e-06

           Step           Time
       26850000    53700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21372e+04    5.99498e+04    4.10972e+04    3.85181e+03   -9.44819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82761e+04    3.77439e+05    9.50417e+05   -5.81530e+04   -7.30742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14116e+04   -5.86044e+06    1.18255e+06   -4.67789e+06   -4.20230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.11048e+02   -4.08388e-01    5.30108e-06

           Step           Time
       26855000    53710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17043e+04    6.01025e+04    4.11827e+04    3.71573e+03   -9.49373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81328e+04    3.77520e+05    9.45100e+05   -5.81467e+04   -7.30285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10461e+04   -5.86199e+06    1.18412e+06   -4.67787e+06   -4.20228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13333e+02   -2.11002e+02   -5.29815e+01    5.25183e-06

           Step           Time
       26860000    53720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14174e+04    6.05230e+04    4.07841e+04    3.62380e+03   -9.45986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81554e+04    3.76715e+05    9.50069e+05   -5.81975e+04   -7.30991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10359e+04   -5.86524e+06    1.18418e+06   -4.68106e+06   -4.20218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13349e+02   -2.11370e+02    3.85598e+01    5.28557e-06

           Step           Time
       26865000    53730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16159e+04    5.96018e+04    4.07664e+04    3.74769e+03   -9.55928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82851e+04    3.77110e+05    9.47645e+05   -5.81541e+04   -7.30948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12420e+04   -5.86718e+06    1.18231e+06   -4.68487e+06   -4.20214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12855e+02   -2.11056e+02   -9.26978e+00    5.34437e-06

           Step           Time
       26870000    53740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13710e+04    6.02687e+04    4.11191e+04    3.74066e+03   -9.34282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85814e+04    3.76988e+05    9.47514e+05   -5.81041e+04   -7.30271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10022e+04   -5.85957e+06    1.18135e+06   -4.67823e+06   -4.20203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12599e+02   -2.10693e+02    3.18387e+01    5.35932e-06

           Step           Time
       26875000    53750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21646e+04    6.00913e+04    4.08280e+04    3.78861e+03   -9.39633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84337e+04    3.76387e+05    9.46507e+05   -5.81175e+04   -7.30136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12711e+04   -5.85940e+06    1.18209e+06   -4.67730e+06   -4.20193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12797e+02   -2.10790e+02   -4.39897e+00    5.33572e-06

           Step           Time
       26880000    53760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13515e+04    5.95688e+04    4.09562e+04    3.69088e+03   -9.44992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84915e+04    3.77217e+05    9.50316e+05   -5.81040e+04   -7.30995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11986e+04   -5.86472e+06    1.18267e+06   -4.68205e+06   -4.20185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12948e+02   -2.10692e+02    3.79589e+01    5.23938e-06

           Step           Time
       26885000    53770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16670e+04    5.98238e+04    4.08684e+04    3.59580e+03   -9.39197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84444e+04    3.78117e+05    9.51446e+05   -5.81665e+04   -7.31060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09336e+04   -5.86326e+06    1.18352e+06   -4.67975e+06   -4.20176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.11145e+02    6.46713e+01    5.33790e-06

           Step           Time
       26890000    53780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18979e+04    5.92648e+04    4.13276e+04    3.64442e+03   -9.34567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85175e+04    3.77293e+05    9.48999e+05   -5.81951e+04   -7.30587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10665e+04   -5.86140e+06    1.18569e+06   -4.67571e+06   -4.20172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13750e+02   -2.11353e+02    2.17006e+01    5.32522e-06

           Step           Time
       26895000    53790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18890e+04    5.93988e+04    4.10378e+04    3.60939e+03   -9.46738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82327e+04    3.76957e+05    9.45685e+05   -5.81283e+04   -7.30187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10574e+04   -5.86160e+06    1.17891e+06   -4.68269e+06   -4.20158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11955e+02   -2.10868e+02   -6.26384e+01    5.31936e-06

           Step           Time
       26900000    53800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17564e+04    6.00439e+04    4.10674e+04    3.69372e+03   -9.39163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83537e+04    3.77410e+05    9.49714e+05   -5.81005e+04   -7.30669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08206e+04   -5.86132e+06    1.18268e+06   -4.67864e+06   -4.20152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12951e+02   -2.10667e+02    1.19807e+01    5.37013e-06

           Step           Time
       26905000    53810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19386e+04    5.99623e+04    4.09435e+04    3.61574e+03   -9.46205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83827e+04    3.77089e+05    9.48833e+05   -5.81841e+04   -7.30884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08653e+04   -5.86486e+06    1.18257e+06   -4.68229e+06   -4.20140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.11273e+02    5.53348e+00    5.28550e-06

           Step           Time
       26910000    53820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14156e+04    5.98880e+04    4.07122e+04    3.61768e+03   -9.45598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83290e+04    3.77660e+05    9.48375e+05   -5.81033e+04   -7.30388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11009e+04   -5.86034e+06    1.18235e+06   -4.67798e+06   -4.20132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.10687e+02   -2.81749e+00    5.40619e-06

           Step           Time
       26915000    53830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17640e+04    6.03220e+04    4.10399e+04    3.61000e+03   -9.44395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80249e+04    3.77798e+05    9.47965e+05   -5.82139e+04   -7.30763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11064e+04   -5.86366e+06    1.18137e+06   -4.68229e+06   -4.20120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12605e+02   -2.11489e+02   -1.08864e+01    5.37985e-06

           Step           Time
       26920000    53840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18029e+04    5.96857e+04    4.08232e+04    3.84729e+03   -9.48881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80768e+04    3.76700e+05    9.44566e+05   -5.81634e+04   -7.29849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10670e+04   -5.85957e+06    1.18029e+06   -4.67928e+06   -4.20121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12319e+02   -2.11123e+02   -6.47031e+01    5.39381e-06

           Step           Time
       26925000    53850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18991e+04    6.00734e+04    4.11526e+04    3.83326e+03   -9.53617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82667e+04    3.77168e+05    9.42260e+05   -5.80945e+04   -7.29598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11487e+04   -5.85781e+06    1.18409e+06   -4.67371e+06   -4.20112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13326e+02   -2.10623e+02   -6.06967e+01    5.42049e-06

           Step           Time
       26930000    53860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16007e+04    6.08951e+04    4.07449e+04    3.56864e+03   -9.48888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81076e+04    3.77662e+05    9.49077e+05   -5.80420e+04   -7.30484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13329e+04   -5.85938e+06    1.18347e+06   -4.67591e+06   -4.20097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.10244e+02    2.69505e+01    5.32891e-06

Writing checkpoint, step 26930200 at Wed Sep 11 17:20:33 2024


           Step           Time
       26935000    53870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14523e+04    6.01968e+04    4.09004e+04    3.59529e+03   -9.47734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83997e+04    3.77737e+05    9.45211e+05   -5.81705e+04   -7.30472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08147e+04   -5.86406e+06    1.18181e+06   -4.68225e+06   -4.20089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12723e+02   -2.11174e+02   -2.38550e+01    5.40827e-06

           Step           Time
       26940000    53880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17885e+04    5.97431e+04    4.06855e+04    3.61866e+03   -9.45258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83716e+04    3.76845e+05    9.49108e+05   -5.81589e+04   -7.30958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08663e+04   -5.86616e+06    1.18212e+06   -4.68405e+06   -4.20076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.11090e+02    1.24255e+01    5.42382e-06

           Step           Time
       26945000    53890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13387e+04    6.02127e+04    4.07555e+04    3.61874e+03   -9.50481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81009e+04    3.77051e+05    9.47192e+05   -5.82259e+04   -7.30497e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08724e+04   -5.86356e+06    1.17863e+06   -4.68493e+06   -4.20067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11881e+02   -2.11577e+02   -1.19575e+01    5.31862e-06

           Step           Time
       26950000    53900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14555e+04    6.05561e+04    4.07977e+04    3.74159e+03   -9.47869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84182e+04    3.77326e+05    9.51749e+05   -5.81852e+04   -7.30865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10851e+04   -5.86119e+06    1.18507e+06   -4.67611e+06   -4.20059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13585e+02   -2.11281e+02    9.30168e+01    5.33044e-06

           Step           Time
       26955000    53910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17444e+04    5.97359e+04    4.08398e+04    3.64010e+03   -9.33307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81358e+04    3.77456e+05    9.49920e+05   -5.81544e+04   -7.31040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10513e+04   -5.86536e+06    1.18111e+06   -4.68425e+06   -4.20059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12537e+02   -2.11058e+02   -3.80124e+00    5.43978e-06

           Step           Time
       26960000    53920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17353e+04    6.02231e+04    4.09340e+04    3.67591e+03   -9.56607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80638e+04    3.77882e+05    9.49170e+05   -5.82298e+04   -7.30794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08492e+04   -5.86320e+06    1.18203e+06   -4.68118e+06   -4.20040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12780e+02   -2.11604e+02    4.06499e+00    5.36590e-06

           Step           Time
       26965000    53930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17920e+04    6.00358e+04    4.08038e+04    3.65400e+03   -9.49230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83188e+04    3.78068e+05    9.53290e+05   -5.81541e+04   -7.31086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09657e+04   -5.86157e+06    1.18202e+06   -4.67956e+06   -4.20039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12776e+02   -2.11055e+02    5.50247e+01    5.35607e-06

           Step           Time
       26970000    53940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17048e+04    5.99068e+04    4.11566e+04    3.62594e+03   -9.54401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82054e+04    3.78013e+05    9.46599e+05   -5.80925e+04   -7.30265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08924e+04   -5.86018e+06    1.18079e+06   -4.67939e+06   -4.20034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12452e+02   -2.10609e+02   -1.72097e+01    5.42577e-06

           Step           Time
       26975000    53950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17189e+04    5.97434e+04    4.08707e+04    3.57097e+03   -9.46080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83354e+04    3.77973e+05    9.48194e+05   -5.81571e+04   -7.30777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07719e+04   -5.86421e+06    1.18231e+06   -4.68190e+06   -4.20023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.11077e+02    1.41744e+01    5.37710e-06

           Step           Time
       26980000    53960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16853e+04    6.01297e+04    4.10623e+04    3.77219e+03   -9.37392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84540e+04    3.77611e+05    9.46882e+05   -5.82179e+04   -7.30181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10215e+04   -5.85879e+06    1.18385e+06   -4.67494e+06   -4.20009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.11519e+02    4.68001e+01    5.48255e-06

           Step           Time
       26985000    53970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15424e+04    6.03978e+04    4.12702e+04    3.73263e+03   -9.65001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84824e+04    3.77730e+05    9.51036e+05   -5.82250e+04   -7.30806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09648e+04   -5.86078e+06    1.18256e+06   -4.67823e+06   -4.19998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12919e+02   -2.11570e+02    7.38558e+01    5.39533e-06

           Step           Time
       26990000    53980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16741e+04    5.99771e+04    4.14018e+04    3.52772e+03   -9.58329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82775e+04    3.77494e+05    9.47576e+05   -5.81167e+04   -7.30434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10088e+04   -5.86110e+06    1.18017e+06   -4.68093e+06   -4.19994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12289e+02   -2.10785e+02   -4.11949e+01    5.36006e-06

           Step           Time
       26995000    53990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16945e+04    5.93255e+04    4.14155e+04    3.53974e+03   -9.60388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84313e+04    3.77606e+05    9.45672e+05   -5.81399e+04   -7.30191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07171e+04   -5.86126e+06    1.18457e+06   -4.67668e+06   -4.19997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13453e+02   -2.10952e+02    4.44165e+00    5.53854e-06

           Step           Time
       27000000    54000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16295e+04    6.00497e+04    4.11698e+04    3.49685e+03   -9.51239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82164e+04    3.77736e+05    9.47411e+05   -5.81306e+04   -7.30213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10048e+04   -5.85906e+06    1.18320e+06   -4.67586e+06   -4.19980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13089e+02   -2.10885e+02   -1.43193e+01    5.32525e-06

           Step           Time
       27005000    54010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13438e+04    6.02452e+04    4.11006e+04    3.78538e+03   -9.46841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82571e+04    3.77850e+05    9.47067e+05   -5.81269e+04   -7.30020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10807e+04   -5.85707e+06    1.18354e+06   -4.67353e+06   -4.19972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13179e+02   -2.10858e+02    2.98023e+01    5.48277e-06

           Step           Time
       27010000    54020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15124e+04    6.05478e+04    4.13530e+04    3.62841e+03   -9.44676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85429e+04    3.77362e+05    9.46819e+05   -5.81695e+04   -7.30211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08221e+04   -5.85914e+06    1.18458e+06   -4.67456e+06   -4.19964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13455e+02   -2.11167e+02    2.80685e+01    5.38396e-06

           Step           Time
       27015000    54030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18217e+04    6.04971e+04    4.09595e+04    3.82625e+03   -9.66782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82100e+04    3.76958e+05    9.53386e+05   -5.81943e+04   -7.31188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09656e+04   -5.86312e+06    1.18163e+06   -4.68149e+06   -4.19951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12674e+02   -2.11347e+02    4.61307e+01    5.35854e-06

           Step           Time
       27020000    54040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18569e+04    6.00126e+04    4.07532e+04    3.78012e+03   -9.32446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82944e+04    3.76592e+05    9.45147e+05   -5.80745e+04   -7.29890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10454e+04   -5.85882e+06    1.18050e+06   -4.67832e+06   -4.19953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12375e+02   -2.10479e+02   -6.80353e+01    5.41405e-06

           Step           Time
       27025000    54050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10934e+04    5.91098e+04    4.12263e+04    3.66099e+03   -9.57871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83366e+04    3.77997e+05    9.45382e+05   -5.81266e+04   -7.30095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09847e+04   -5.86086e+06    1.18120e+06   -4.67966e+06   -4.19946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12561e+02   -2.10856e+02   -8.56781e+00    5.49758e-06

           Step           Time
       27030000    54060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17178e+04    6.04369e+04    4.13343e+04    3.63908e+03   -9.49401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83699e+04    3.77076e+05    9.49671e+05   -5.81829e+04   -7.30634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10834e+04   -5.86069e+06    1.18258e+06   -4.67811e+06   -4.19931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12925e+02   -2.11265e+02   -5.29870e+00    5.38654e-06

           Step           Time
       27035000    54070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22362e+04    6.02136e+04    4.10374e+04    3.76979e+03   -9.40546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81459e+04    3.76302e+05    9.46136e+05   -5.81109e+04   -7.30001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10659e+04   -5.85862e+06    1.18590e+06   -4.67272e+06   -4.19930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13804e+02   -2.10743e+02   -5.26863e+01    5.50843e-06

           Step           Time
       27040000    54080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16774e+04    5.97368e+04    4.07772e+04    3.76074e+03   -9.46781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80836e+04    3.76785e+05    9.49115e+05   -5.80929e+04   -7.30447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11163e+04   -5.86098e+06    1.18184e+06   -4.67914e+06   -4.19930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12729e+02   -2.10612e+02   -9.02331e+00    5.37669e-06

           Step           Time
       27045000    54090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13581e+04    6.06093e+04    4.11266e+04    3.74265e+03   -9.60534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81887e+04    3.77148e+05    9.45874e+05   -5.82168e+04   -7.30275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10135e+04   -5.86151e+06    1.18699e+06   -4.67452e+06   -4.19916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14093e+02   -2.11510e+02   -6.59662e+00    5.45670e-06

           Step           Time
       27050000    54100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11800e+04    6.02647e+04    4.12075e+04    3.60943e+03   -9.54000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82249e+04    3.76977e+05    9.46551e+05   -5.81418e+04   -7.30419e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10889e+04   -5.86277e+06    1.17900e+06   -4.68377e+06   -4.19904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11978e+02   -2.10966e+02   -4.53958e+01    5.37866e-06

           Step           Time
       27055000    54110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19583e+04    5.98859e+04    4.12215e+04    3.67729e+03   -9.47679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83143e+04    3.77971e+05    9.46111e+05   -5.81449e+04   -7.30113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13061e+04   -5.85830e+06    1.18648e+06   -4.67182e+06   -4.19903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13957e+02   -2.10989e+02   -1.12116e+01    5.44222e-06

           Step           Time
       27060000    54120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20488e+04    6.04563e+04    4.12075e+04    3.77056e+03   -9.69030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80111e+04    3.76777e+05    9.44640e+05   -5.80631e+04   -7.29831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13575e+04   -5.85779e+06    1.18418e+06   -4.67362e+06   -4.19894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13348e+02   -2.10396e+02   -5.87710e+01    5.45233e-06

           Step           Time
       27065000    54130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19429e+04    5.94916e+04    4.10460e+04    3.58069e+03   -9.46074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84080e+04    3.77485e+05    9.53574e+05   -5.82171e+04   -7.31182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09154e+04   -5.86306e+06    1.18289e+06   -4.68017e+06   -4.19886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13007e+02   -2.11513e+02    7.40386e+01    5.39396e-06

           Step           Time
       27070000    54140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17126e+04    6.00955e+04    4.10126e+04    3.58066e+03   -9.53375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82488e+04    3.76455e+05    9.43950e+05   -5.81679e+04   -7.29834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13542e+04   -5.85963e+06    1.18061e+06   -4.67902e+06   -4.19882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12404e+02   -2.11156e+02   -6.40157e+01    5.37821e-06

           Step           Time
       27075000    54150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20451e+04    6.01766e+04    4.12107e+04    3.66228e+03   -9.45424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82216e+04    3.76498e+05    9.48203e+05   -5.81547e+04   -7.30401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08650e+04   -5.86074e+06    1.18200e+06   -4.67873e+06   -4.19868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12773e+02   -2.11060e+02   -1.55793e+01    5.44226e-06

           Step           Time
       27080000    54160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13838e+04    6.10144e+04    4.11007e+04    3.81682e+03   -9.61977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83418e+04    3.76641e+05    9.48507e+05   -5.81216e+04   -7.30387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09221e+04   -5.85988e+06    1.18345e+06   -4.67643e+06   -4.19863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13156e+02   -2.10820e+02    1.44561e+01    5.45132e-06

           Step           Time
       27085000    54170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17897e+04    5.99170e+04    4.06728e+04    3.81185e+03   -9.37926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82849e+04    3.77277e+05    9.45557e+05   -5.81653e+04   -7.30107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08882e+04   -5.86041e+06    1.18367e+06   -4.67674e+06   -4.19854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13214e+02   -2.11137e+02    1.02232e+00    5.45316e-06

           Step           Time
       27090000    54180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15615e+04    6.03907e+04    4.10854e+04    3.61612e+03   -9.57571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82373e+04    3.76852e+05    9.51253e+05   -5.81720e+04   -7.30572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07948e+04   -5.85968e+06    1.18444e+06   -4.67524e+06   -4.19848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13417e+02   -2.11185e+02    6.32413e+01    5.47744e-06

           Step           Time
       27095000    54190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22255e+04    6.09736e+04    4.07836e+04    3.69314e+03   -9.50856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83106e+04    3.76932e+05    9.50452e+05   -5.82487e+04   -7.31088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11339e+04   -5.86413e+06    1.18349e+06   -4.68064e+06   -4.19828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13167e+02   -2.11742e+02    4.16115e+01    5.42261e-06

Writing checkpoint, step 27098700 at Wed Sep 11 17:35:33 2024


           Step           Time
       27100000    54200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10754e+04    6.03907e+04    4.10732e+04    3.64100e+03   -9.56154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86074e+04    3.77375e+05    9.50725e+05   -5.81301e+04   -7.31068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08498e+04   -5.86463e+06    1.18249e+06   -4.68215e+06   -4.19822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12901e+02   -2.10881e+02    2.75251e+01    5.41960e-06

           Step           Time
       27105000    54210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16164e+04    5.96865e+04    4.10306e+04    3.65383e+03   -9.56028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84717e+04    3.77270e+05    9.46722e+05   -5.80717e+04   -7.30329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14364e+04   -5.86103e+06    1.18179e+06   -4.67924e+06   -4.19823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.10458e+02    5.88372e+00    5.37007e-06

           Step           Time
       27110000    54220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16573e+04    6.00862e+04    4.10249e+04    3.64090e+03   -9.68695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84557e+04    3.77005e+05    9.49515e+05   -5.81519e+04   -7.30659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07927e+04   -5.86225e+06    1.18398e+06   -4.67827e+06   -4.19813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13295e+02   -2.11039e+02    5.51778e+01    5.40438e-06

           Step           Time
       27115000    54230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15965e+04    6.03170e+04    4.11818e+04    3.65383e+03   -9.59880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83403e+04    3.77182e+05    9.50031e+05   -5.81698e+04   -7.30347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13149e+04   -5.85762e+06    1.18263e+06   -4.67499e+06   -4.19804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12940e+02   -2.11169e+02    3.43828e+01    5.43554e-06

           Step           Time
       27120000    54240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15423e+04    5.95829e+04    4.11096e+04    3.78946e+03   -9.52113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82953e+04    3.77855e+05    9.47696e+05   -5.80682e+04   -7.30310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10911e+04   -5.85973e+06    1.18135e+06   -4.67838e+06   -4.19795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.10433e+02   -2.54870e-01    5.38259e-06

           Step           Time
       27125000    54250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12343e+04    5.96856e+04    4.08856e+04    3.70610e+03   -9.43748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82285e+04    3.77397e+05    9.49483e+05   -5.80456e+04   -7.30347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10111e+04   -5.85932e+06    1.18374e+06   -4.67558e+06   -4.19794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13233e+02   -2.10269e+02    2.10503e+01    5.51157e-06

           Step           Time
       27130000    54260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14482e+04    5.97574e+04    4.09870e+04    3.72791e+03   -9.57305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83890e+04    3.78224e+05    9.51646e+05   -5.82101e+04   -7.31120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11910e+04   -5.86362e+06    1.18110e+06   -4.68252e+06   -4.19770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.11462e+02    6.39310e+01    5.45547e-06

           Step           Time
       27135000    54270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14861e+04    5.98565e+04    4.08999e+04    3.59582e+03   -9.66217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82346e+04    3.77656e+05    9.44563e+05   -5.80912e+04   -7.29798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12641e+04   -5.85818e+06    1.18337e+06   -4.67480e+06   -4.19769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.10600e+02   -1.90999e+01    5.47001e-06

           Step           Time
       27140000    54280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14442e+04    6.01070e+04    4.10551e+04    3.80216e+03   -9.65474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84690e+04    3.77398e+05    9.47578e+05   -5.81603e+04   -7.30674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12503e+04   -5.86345e+06    1.17885e+06   -4.68460e+06   -4.19749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11938e+02   -2.11100e+02    2.50722e+01    5.46389e-06

           Step           Time
       27145000    54290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14470e+04    6.07202e+04    4.12464e+04    3.71567e+03   -9.65815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82387e+04    3.78025e+05    9.50425e+05   -5.81793e+04   -7.31251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11489e+04   -5.86538e+06    1.18139e+06   -4.68399e+06   -4.19734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12610e+02   -2.11239e+02    5.79926e+01    5.37737e-06

           Step           Time
       27150000    54300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14444e+04    6.01052e+04    4.09885e+04    3.67128e+03   -9.61412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81504e+04    3.77650e+05    9.44604e+05   -5.81479e+04   -7.30212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14169e+04   -5.86186e+06    1.18311e+06   -4.67875e+06   -4.19745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13065e+02   -2.11011e+02   -5.06615e+01    5.37322e-06

           Step           Time
       27155000    54310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16609e+04    5.95394e+04    4.11706e+04    3.89971e+03   -9.34174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82726e+04    3.77964e+05    9.44396e+05   -5.81704e+04   -7.30668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11144e+04   -5.86617e+06    1.18131e+06   -4.68486e+06   -4.19736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12590e+02   -2.11174e+02   -6.04151e+01    5.29193e-06

           Step           Time
       27160000    54320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19529e+04    6.03684e+04    4.10869e+04    3.53978e+03   -9.59258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82064e+04    3.77349e+05    9.50700e+05   -5.81749e+04   -7.30782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09909e+04   -5.86139e+06    1.18235e+06   -4.67904e+06   -4.19729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.11206e+02    2.79481e+01    5.43637e-06

           Step           Time
       27165000    54330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15809e+04    6.04640e+04    4.10895e+04    3.70792e+03   -9.57817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83890e+04    3.78223e+05    9.43946e+05   -5.81415e+04   -7.29603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08920e+04   -5.85545e+06    1.18242e+06   -4.67304e+06   -4.19720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12882e+02   -2.10964e+02    1.08741e+01    5.45704e-06

           Step           Time
       27170000    54340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17167e+04    6.04042e+04    4.12178e+04    3.69284e+03   -9.64697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83849e+04    3.77551e+05    9.42427e+05   -5.82030e+04   -7.29891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09904e+04   -5.86038e+06    1.18197e+06   -4.67841e+06   -4.19707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12763e+02   -2.11410e+02   -6.11698e+01    5.53807e-06

           Step           Time
       27175000    54350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17161e+04    5.94740e+04    4.10795e+04    3.58148e+03   -9.57919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85465e+04    3.78178e+05    9.45513e+05   -5.81819e+04   -7.30583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11443e+04   -5.86436e+06    1.18281e+06   -4.68155e+06   -4.19703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12985e+02   -2.11257e+02   -2.83841e+01    5.37056e-06

           Step           Time
       27180000    54360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15754e+04    6.05798e+04    4.10925e+04    3.58274e+03   -9.66162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80903e+04    3.77748e+05    9.52145e+05   -5.82083e+04   -7.31082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08233e+04   -5.86305e+06    1.18153e+06   -4.68152e+06   -4.19693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12648e+02   -2.11449e+02    2.70472e+01    5.44034e-06

           Step           Time
       27185000    54370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16929e+04    5.94313e+04    4.12603e+04    3.68069e+03   -9.64601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81936e+04    3.79246e+05    9.46681e+05   -5.81374e+04   -7.30346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10653e+04   -5.85999e+06    1.18314e+06   -4.67685e+06   -4.19691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.10934e+02   -1.33430e+01    5.41898e-06

           Step           Time
       27190000    54380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16612e+04    5.94358e+04    4.09811e+04    3.55846e+03   -9.60640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82719e+04    3.78024e+05    9.47041e+05   -5.81440e+04   -7.31033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11524e+04   -5.86795e+06    1.18112e+06   -4.68683e+06   -4.19681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12540e+02   -2.10982e+02   -6.57583e+01    5.29753e-06

           Step           Time
       27195000    54390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17673e+04    5.97757e+04    4.14055e+04    3.83675e+03   -9.52243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82357e+04    3.78726e+05    9.47684e+05   -5.81770e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07661e+04   -5.86069e+06    1.18616e+06   -4.67453e+06   -4.19673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13873e+02   -2.11222e+02    2.05525e+00    5.46956e-06

           Step           Time
       27200000    54400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16449e+04    6.00120e+04    4.07905e+04    3.58096e+03   -9.75465e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82786e+04    3.77550e+05    9.46191e+05   -5.82169e+04   -7.30425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08418e+04   -5.86333e+06    1.18779e+06   -4.67554e+06   -4.19672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14304e+02   -2.11511e+02   -8.63106e+00    5.46294e-06

           Step           Time
       27205000    54410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18683e+04    5.92961e+04    4.13923e+04    3.67201e+03   -9.48575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80641e+04    3.78047e+05    9.48435e+05   -5.81411e+04   -7.30723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09793e+04   -5.86311e+06    1.18077e+06   -4.68234e+06   -4.19656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12447e+02   -2.10961e+02   -1.79321e+01    5.44143e-06

           Step           Time
       27210000    54420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18815e+04    6.01543e+04    4.11214e+04    3.63252e+03   -9.42602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83710e+04    3.77602e+05    9.51107e+05   -5.80846e+04   -7.30806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12547e+04   -5.86044e+06    1.18366e+06   -4.67678e+06   -4.19642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13211e+02   -2.10552e+02    5.08905e+01    5.39099e-06

           Step           Time
       27215000    54430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19309e+04    6.00597e+04    4.07866e+04    3.82589e+03   -9.45843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82875e+04    3.77732e+05    9.44105e+05   -5.81185e+04   -7.30151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11339e+04   -5.86123e+06    1.18465e+06   -4.67658e+06   -4.19646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.10798e+02   -2.04487e+01    5.36737e-06

           Step           Time
       27220000    54440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18795e+04    6.02704e+04    4.08530e+04    3.64351e+03   -9.63937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82081e+04    3.77153e+05    9.44410e+05   -5.80890e+04   -7.30063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07354e+04   -5.86121e+06    1.17943e+06   -4.68178e+06   -4.19629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12092e+02   -2.10584e+02   -7.69147e+01    5.42509e-06

           Step           Time
       27225000    54450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17283e+04    6.02158e+04    4.09672e+04    3.54042e+03   -9.65231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83562e+04    3.78458e+05    9.46461e+05   -5.81716e+04   -7.30300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10332e+04   -5.86006e+06    1.18313e+06   -4.67693e+06   -4.19620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13072e+02   -2.11183e+02   -1.07566e+01    5.39358e-06

           Step           Time
       27230000    54460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16875e+04    6.04089e+04    4.08834e+04    3.80196e+03   -9.47795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83677e+04    3.78066e+05    9.43470e+05   -5.81280e+04   -7.29735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11460e+04   -5.85712e+06    1.18470e+06   -4.67242e+06   -4.19611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.10866e+02   -3.12656e+01    5.45680e-06

           Step           Time
       27235000    54470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19065e+04    5.97066e+04    4.11070e+04    3.58745e+03   -9.44107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81760e+04    3.77442e+05    9.47574e+05   -5.81250e+04   -7.30495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09369e+04   -5.86208e+06    1.18280e+06   -4.67928e+06   -4.19601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12985e+02   -2.10845e+02    1.83189e-01    5.39633e-06

           Step           Time
       27240000    54480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18371e+04    6.02577e+04    4.11406e+04    3.67412e+03   -9.66309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85063e+04    3.78187e+05    9.45086e+05   -5.81167e+04   -7.29418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13216e+04   -5.85195e+06    1.18362e+06   -4.66834e+06   -4.19588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.10785e+02    2.46048e+01    5.59316e-06

           Step           Time
       27245000    54490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12181e+04    5.99887e+04    4.08684e+04    3.57598e+03   -9.47711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84047e+04    3.77784e+05    9.49894e+05   -5.81443e+04   -7.30962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12201e+04   -5.86428e+06    1.18413e+06   -4.68015e+06   -4.19589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13337e+02   -2.10984e+02    4.95124e+01    5.41877e-06

           Step           Time
       27250000    54500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14696e+04    5.99903e+04    4.12661e+04    3.67108e+03   -9.49500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82271e+04    3.77744e+05    9.49102e+05   -5.81770e+04   -7.31064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09634e+04   -5.86588e+06    1.18101e+06   -4.68487e+06   -4.19571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12511e+02   -2.11221e+02    4.09546e+00    5.51797e-06

           Step           Time
       27255000    54510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14273e+04    5.98902e+04    4.09295e+04    3.75066e+03   -9.39749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83664e+04    3.78677e+05    9.48452e+05   -5.81534e+04   -7.30696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11528e+04   -5.86187e+06    1.18140e+06   -4.68047e+06   -4.19568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12613e+02   -2.11050e+02    3.67464e+01    5.38887e-06

           Step           Time
       27260000    54520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18963e+04    6.00126e+04    4.10593e+04    3.42068e+03   -9.43703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85109e+04    3.77782e+05    9.43875e+05   -5.81003e+04   -7.29646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10094e+04   -5.85643e+06    1.18623e+06   -4.67020e+06   -4.19561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13891e+02   -2.10666e+02   -1.31901e+01    5.51944e-06

           Step           Time
       27265000    54530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15422e+04    6.05654e+04    4.07599e+04    3.56754e+03   -9.55108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81353e+04    3.77932e+05    9.46863e+05   -5.82029e+04   -7.30298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08977e+04   -5.86047e+06    1.18311e+06   -4.67736e+06   -4.19546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.11409e+02   -3.54668e+00    5.50522e-06

Writing checkpoint, step 27267400 at Wed Sep 11 17:50:34 2024


           Step           Time
       27270000    54540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15520e+04    5.99046e+04    4.10235e+04    3.58736e+03   -9.55077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84247e+04    3.77748e+05    9.44960e+05   -5.81416e+04   -7.29787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11956e+04   -5.85716e+06    1.18164e+06   -4.67552e+06   -4.19526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.10965e+02   -1.39112e+01    5.51518e-06

           Step           Time
       27275000    54550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14637e+04    6.03843e+04    4.12280e+04    3.58740e+03   -9.57018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82680e+04    3.76931e+05    9.48987e+05   -5.82356e+04   -7.31116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10165e+04   -5.86710e+06    1.18409e+06   -4.68301e+06   -4.19529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13325e+02   -2.11647e+02    1.74896e+01    5.49405e-06

           Step           Time
       27280000    54560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17336e+04    6.00879e+04    4.08905e+04    3.68876e+03   -9.48253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82592e+04    3.77780e+05    9.49050e+05   -5.81841e+04   -7.30578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09621e+04   -5.86100e+06    1.18386e+06   -4.67714e+06   -4.19512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13264e+02   -2.11273e+02    1.19942e+01    5.40516e-06

           Step           Time
       27285000    54570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17042e+04    5.99629e+04    4.09106e+04    3.62239e+03   -9.65063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82402e+04    3.77810e+05    9.45444e+05   -5.80540e+04   -7.29881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12180e+04   -5.85761e+06    1.18319e+06   -4.67441e+06   -4.19508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.10331e+02   -4.63834e+01    5.47139e-06

           Step           Time
       27290000    54580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11983e+04    5.98518e+04    4.12727e+04    3.60025e+03   -9.65009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84457e+04    3.76954e+05    9.48389e+05   -5.81524e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11014e+04   -5.86473e+06    1.18123e+06   -4.68350e+06   -4.19500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12568e+02   -2.11043e+02   -1.77910e+01    5.47083e-06

           Step           Time
       27295000    54590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18654e+04    6.03005e+04    4.12451e+04    3.64322e+03   -9.59962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84286e+04    3.76856e+05    9.46779e+05   -5.82031e+04   -7.30209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08664e+04   -5.85991e+06    1.18451e+06   -4.67540e+06   -4.19486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13435e+02   -2.11411e+02    1.83887e+00    5.48502e-06

           Step           Time
       27300000    54600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15585e+04    6.07682e+04    4.09459e+04    3.69105e+03   -9.61603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84020e+04    3.77372e+05    9.44860e+05   -5.81152e+04   -7.29803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06861e+04   -5.85748e+06    1.18537e+06   -4.67211e+06   -4.19464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13663e+02   -2.10773e+02   -7.41518e+00    5.57265e-06

           Step           Time
       27305000    54610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18910e+04    5.96028e+04    4.10493e+04    3.55851e+03   -9.68122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82263e+04    3.77291e+05    9.47765e+05   -5.81265e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10735e+04   -5.86314e+06    1.17925e+06   -4.68389e+06   -4.19462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12045e+02   -2.10855e+02   -4.12031e+01    5.56058e-06

           Step           Time
       27310000    54620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16430e+04    6.01830e+04    4.10549e+04    3.87136e+03   -9.65143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82191e+04    3.77177e+05    9.47754e+05   -5.81498e+04   -7.30324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10692e+04   -5.86007e+06    1.18546e+06   -4.67461e+06   -4.19456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13687e+02   -2.11025e+02    1.92863e+01    5.48409e-06

           Step           Time
       27315000    54630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14858e+04    6.01700e+04    4.12435e+04    3.67375e+03   -9.46523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82509e+04    3.77532e+05    9.46676e+05   -5.81198e+04   -7.30303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11846e+04   -5.86040e+06    1.18005e+06   -4.68035e+06   -4.19446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12256e+02   -2.10807e+02   -1.49710e+01    5.47463e-06

           Step           Time
       27320000    54640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15839e+04    5.98325e+04    4.09303e+04    3.58944e+03   -9.51274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84475e+04    3.77549e+05    9.45078e+05   -5.82123e+04   -7.30091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11628e+04   -5.86046e+06    1.18224e+06   -4.67822e+06   -4.19447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12835e+02   -2.11478e+02    2.12538e+01    5.51076e-06

           Step           Time
       27325000    54650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22821e+04    5.94365e+04    4.07727e+04    3.64757e+03   -9.57251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81865e+04    3.77407e+05    9.50390e+05   -5.82187e+04   -7.31066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09264e+04   -5.86540e+06    1.18316e+06   -4.68224e+06   -4.19430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13079e+02   -2.11524e+02    2.20932e+01    5.48994e-06

           Step           Time
       27330000    54660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17514e+04    6.07370e+04    4.11393e+04    3.77884e+03   -9.61299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83210e+04    3.76955e+05    9.50620e+05   -5.81429e+04   -7.30529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10310e+04   -5.85871e+06    1.18574e+06   -4.67297e+06   -4.19422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13761e+02   -2.10975e+02    4.83627e+01    5.42678e-06

           Step           Time
       27335000    54670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15781e+04    5.95051e+04    4.11124e+04    3.81313e+03   -9.80135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80895e+04    3.77975e+05    9.45056e+05   -5.81964e+04   -7.30265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08634e+04   -5.86265e+06    1.18165e+06   -4.68100e+06   -4.19420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12680e+02   -2.11362e+02   -4.87653e+01    5.45772e-06

           Step           Time
       27340000    54680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12389e+04    6.06636e+04    4.11763e+04    3.73473e+03   -9.86631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84552e+04    3.77700e+05    9.47291e+05   -5.81872e+04   -7.30386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08396e+04   -5.86081e+06    1.18173e+06   -4.67908e+06   -4.19404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.11295e+02    1.10629e+01    5.45955e-06

           Step           Time
       27345000    54690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19002e+04    6.07760e+04    4.12410e+04    3.78083e+03   -9.61436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83655e+04    3.76641e+05    9.47516e+05   -5.81605e+04   -7.30038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08537e+04   -5.85708e+06    1.18294e+06   -4.67414e+06   -4.19388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.11102e+02   -9.39889e+00    5.42289e-06

           Step           Time
       27350000    54700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20363e+04    6.04135e+04    4.12931e+04    3.66602e+03   -9.65446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81729e+04    3.76833e+05    9.52938e+05   -5.81363e+04   -7.30921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09949e+04   -5.86065e+06    1.18400e+06   -4.67665e+06   -4.19372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13302e+02   -2.10927e+02    4.54941e+01    5.41835e-06

           Step           Time
       27355000    54710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16193e+04    6.00348e+04    4.10086e+04    3.66250e+03   -9.56402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85368e+04    3.77232e+05    9.48466e+05   -5.80659e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11167e+04   -5.86138e+06    1.18419e+06   -4.67719e+06   -4.19370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13351e+02   -2.10416e+02   -9.40805e+00    5.37576e-06

           Step           Time
       27360000    54720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18021e+04    6.02098e+04    4.09655e+04    3.60604e+03   -9.46071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81656e+04    3.77582e+05    9.44495e+05   -5.81597e+04   -7.30398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10143e+04   -5.86376e+06    1.18602e+06   -4.67774e+06   -4.19371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13836e+02   -2.11096e+02   -3.81652e+01    5.50462e-06

           Step           Time
       27365000    54730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15113e+04    6.04738e+04    4.11068e+04    3.67084e+03   -9.69311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82920e+04    3.77176e+05    9.49332e+05   -5.81206e+04   -7.30504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11806e+04   -5.86011e+06    1.17996e+06   -4.68015e+06   -4.19357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12232e+02   -2.10813e+02    6.76498e+01    5.44406e-06

           Step           Time
       27370000    54740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15685e+04    5.97428e+04    4.12409e+04    3.63703e+03   -9.56615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81742e+04    3.77607e+05    9.50485e+05   -5.81099e+04   -7.30500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12509e+04   -5.85897e+06    1.18088e+06   -4.67809e+06   -4.19345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12475e+02   -2.10735e+02    2.04225e+01    5.41034e-06

           Step           Time
       27375000    54750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17600e+04    6.04444e+04    4.10822e+04    3.81870e+03   -9.62925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81119e+04    3.77833e+05    9.46301e+05   -5.80709e+04   -7.30300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10636e+04   -5.86029e+06    1.18326e+06   -4.67702e+06   -4.19335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13107e+02   -2.10453e+02   -2.95165e+01    5.43356e-06

           Step           Time
       27380000    54760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15054e+04    5.95174e+04    4.11874e+04    3.72016e+03   -9.59099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84499e+04    3.77287e+05    9.48408e+05   -5.81688e+04   -7.30537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08007e+04   -5.86225e+06    1.18248e+06   -4.67977e+06   -4.19332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.11162e+02   -1.04406e+01    5.52552e-06

           Step           Time
       27385000    54770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18421e+04    6.01080e+04    4.12505e+04    3.71517e+03   -9.44206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83330e+04    3.77706e+05    9.47568e+05   -5.81609e+04   -7.30605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08088e+04   -5.86232e+06    1.18498e+06   -4.67735e+06   -4.19320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13559e+02   -2.11105e+02    5.89456e+00    5.51330e-06

           Step           Time
       27390000    54780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16591e+04    6.02903e+04    4.11181e+04    3.67314e+03   -9.55625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84098e+04    3.77964e+05    9.45404e+05   -5.81211e+04   -7.30380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14365e+04   -5.86152e+06    1.18041e+06   -4.68112e+06   -4.19301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12351e+02   -2.10816e+02   -2.86875e+01    5.44370e-06

           Step           Time
       27395000    54790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15352e+04    5.94820e+04    4.11825e+04    3.77443e+03   -9.49034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85219e+04    3.77182e+05    9.42874e+05   -5.81370e+04   -7.29875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09656e+04   -5.86086e+06    1.18014e+06   -4.68073e+06   -4.19301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12279e+02   -2.10932e+02   -3.28144e+01    5.50227e-06

           Step           Time
       27400000    54800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11837e+04    5.95526e+04    4.12173e+04    3.70748e+03   -9.43400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83593e+04    3.78686e+05    9.52023e+05   -5.81331e+04   -7.31322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12152e+04   -5.86484e+06    1.18062e+06   -4.68422e+06   -4.19286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12408e+02   -2.10903e+02    4.75900e+01    5.39876e-06

           Step           Time
       27405000    54810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13796e+04    5.97414e+04    4.10418e+04    3.64106e+03   -9.55479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81321e+04    3.77575e+05    9.46630e+05   -5.82001e+04   -7.30680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11253e+04   -5.86528e+06    1.18012e+06   -4.68516e+06   -4.19278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12275e+02   -2.11389e+02   -1.38579e+01    5.39879e-06

           Step           Time
       27410000    54820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18952e+04    6.03520e+04    4.10695e+04    3.54946e+03   -9.55716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79839e+04    3.78210e+05    9.45802e+05   -5.81170e+04   -7.30020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12465e+04   -5.85776e+06    1.18482e+06   -4.67294e+06   -4.19266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13518e+02   -2.10787e+02   -5.15630e+01    5.48474e-06

           Step           Time
       27415000    54830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16766e+04    5.96480e+04    4.11614e+04    3.87547e+03   -9.48134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81902e+04    3.78533e+05    9.46053e+05   -5.80929e+04   -7.30456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11094e+04   -5.86189e+06    1.18307e+06   -4.67882e+06   -4.19252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.10612e+02   -5.82535e+01    5.43608e-06

           Step           Time
       27420000    54840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16482e+04    6.00499e+04    4.14268e+04    3.65876e+03   -9.60704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82471e+04    3.78723e+05    9.46988e+05   -5.80788e+04   -7.30135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07915e+04   -5.85750e+06    1.18331e+06   -4.67419e+06   -4.19243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.10510e+02   -1.47875e+00    5.45816e-06

           Step           Time
       27425000    54850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15925e+04    6.00658e+04    4.10447e+04    3.48740e+03   -9.37000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82949e+04    3.78001e+05    9.48091e+05   -5.81213e+04   -7.30708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09776e+04   -5.86302e+06    1.18466e+06   -4.67836e+06   -4.19238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13475e+02   -2.10818e+02    3.21966e+00    5.51063e-06

           Step           Time
       27430000    54860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20449e+04    5.99285e+04    4.11257e+04    3.80871e+03   -9.46713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82048e+04    3.76936e+05    9.48396e+05   -5.81643e+04   -7.30547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11035e+04   -5.86155e+06    1.18147e+06   -4.68008e+06   -4.19223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12632e+02   -2.11129e+02   -7.29425e+00    5.50969e-06

           Step           Time
       27435000    54870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15120e+04    5.98866e+04    4.10405e+04    3.80212e+03   -9.64419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82139e+04    3.77581e+05    9.48622e+05   -5.81155e+04   -7.30517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09521e+04   -5.86132e+06    1.18226e+06   -4.67906e+06   -4.19222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12841e+02   -2.10776e+02    3.25692e+01    5.47807e-06

Writing checkpoint, step 27436000 at Wed Sep 11 18:05:33 2024


           Step           Time
       27440000    54880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17246e+04    5.94472e+04    4.10899e+04    3.58083e+03   -9.62562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81694e+04    3.76735e+05    9.43834e+05   -5.81116e+04   -7.30074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08747e+04   -5.86302e+06    1.17928e+06   -4.68375e+06   -4.19210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12052e+02   -2.10748e+02   -5.03789e+01    5.36257e-06

           Step           Time
       27445000    54890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16636e+04    5.98871e+04    4.10710e+04    3.51177e+03   -9.41913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83851e+04    3.78699e+05    9.48423e+05   -5.81463e+04   -7.30597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11271e+04   -5.86076e+06    1.18567e+06   -4.67509e+06   -4.19199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13744e+02   -2.10999e+02    7.82175e-01    5.47635e-06

           Step           Time
       27450000    54900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11316e+04    6.01886e+04    4.09103e+04    3.71166e+03   -9.47872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81366e+04    3.77330e+05    9.45837e+05   -5.81162e+04   -7.30339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11266e+04   -5.86262e+06    1.18252e+06   -4.68010e+06   -4.19191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.10781e+02   -2.39558e+01    5.51441e-06

           Step           Time
       27455000    54910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13005e+04    6.03609e+04    4.09540e+04    3.75589e+03   -9.47789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83371e+04    3.77516e+05    9.48381e+05   -5.81682e+04   -7.30413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12901e+04   -5.85989e+06    1.18409e+06   -4.67580e+06   -4.19183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13324e+02   -2.11158e+02    2.56217e+01    5.35652e-06

           Step           Time
       27460000    54920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16250e+04    6.01390e+04    4.06670e+04    3.50836e+03   -9.49084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82746e+04    3.77497e+05    9.51718e+05   -5.81111e+04   -7.31132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10080e+04   -5.86448e+06    1.18195e+06   -4.68253e+06   -4.19169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.10744e+02    1.81849e+01    5.40725e-06

           Step           Time
       27465000    54930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15974e+04    6.00372e+04    4.11083e+04    3.49418e+03   -9.56945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83314e+04    3.77986e+05    9.45026e+05   -5.81114e+04   -7.30196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07579e+04   -5.86131e+06    1.18468e+06   -4.67662e+06   -4.19164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13482e+02   -2.10746e+02   -4.39897e+01    5.49726e-06

           Step           Time
       27470000    54940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15914e+04    5.99861e+04    4.09902e+04    3.63731e+03   -9.48385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81324e+04    3.78111e+05    9.48817e+05   -5.81447e+04   -7.30547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12915e+04   -5.86054e+06    1.17972e+06   -4.68082e+06   -4.19153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12169e+02   -2.10987e+02   -1.28154e+01    5.46542e-06

           Step           Time
       27475000    54950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19034e+04    5.98566e+04    4.08072e+04    3.60196e+03   -9.70297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82924e+04    3.78467e+05    9.44462e+05   -5.80619e+04   -7.29941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07622e+04   -5.85902e+06    1.18085e+06   -4.67817e+06   -4.19138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12468e+02   -2.10387e+02   -4.45242e+01    5.57239e-06

           Step           Time
       27480000    54960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18165e+04    5.99374e+04    4.07628e+04    3.65358e+03   -9.48878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83224e+04    3.78054e+05    9.52242e+05   -5.81654e+04   -7.30955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11339e+04   -5.86129e+06    1.18529e+06   -4.67600e+06   -4.19130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13643e+02   -2.11138e+02    6.32458e+01    5.47704e-06

           Step           Time
       27485000    54970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13632e+04    5.96547e+04    4.07497e+04    3.62803e+03   -9.58831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86018e+04    3.77899e+05    9.45775e+05   -5.81573e+04   -7.30605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10663e+04   -5.86506e+06    1.17954e+06   -4.68552e+06   -4.19120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12121e+02   -2.11079e+02   -1.19425e+01    5.40025e-06

           Step           Time
       27490000    54980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11233e+04    5.92805e+04    4.12356e+04    3.72434e+03   -9.65462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81242e+04    3.78684e+05    9.50795e+05   -5.82558e+04   -7.31160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10191e+04   -5.86552e+06    1.18234e+06   -4.68318e+06   -4.19123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.11794e+02    5.31595e+01    5.39065e-06

           Step           Time
       27495000    54990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17295e+04    6.00426e+04    4.11550e+04    3.65504e+03   -9.52106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82845e+04    3.78038e+05    9.48580e+05   -5.81469e+04   -7.30568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13958e+04   -5.86047e+06    1.18276e+06   -4.67771e+06   -4.19097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12973e+02   -2.11003e+02    2.51739e+01    5.47774e-06

           Step           Time
       27500000    55000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18273e+04    6.04521e+04    4.10544e+04    3.68976e+03   -9.64379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84544e+04    3.77563e+05    9.48604e+05   -5.81250e+04   -7.29860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09591e+04   -5.85376e+06    1.18290e+06   -4.67086e+06   -4.19087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.10844e+02    4.22572e+01    5.51399e-06

           Step           Time
       27505000    55010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20028e+04    5.97792e+04    4.11745e+04    3.67275e+03   -9.73211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80779e+04    3.78644e+05    9.46027e+05   -5.82135e+04   -7.30513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11757e+04   -5.86252e+06    1.18120e+06   -4.68132e+06   -4.19077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12562e+02   -2.11487e+02   -2.91417e+01    5.47993e-06

           Step           Time
       27510000    55020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12456e+04    5.95201e+04    4.11669e+04    3.71434e+03   -9.54293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83420e+04    3.78452e+05    9.51522e+05   -5.81864e+04   -7.30773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13723e+04   -5.86012e+06    1.18165e+06   -4.67848e+06   -4.19075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12678e+02   -2.11290e+02    8.09913e+01    5.32188e-06

           Step           Time
       27515000    55030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14578e+04    5.99257e+04    4.10245e+04    3.71510e+03   -9.56903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84245e+04    3.77688e+05    9.48150e+05   -5.81302e+04   -7.30377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10570e+04   -5.86003e+06    1.18076e+06   -4.67927e+06   -4.19055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12443e+02   -2.10882e+02    3.51149e+01    5.36948e-06

           Step           Time
       27520000    55040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15862e+04    5.97115e+04    4.10376e+04    3.66859e+03   -9.77196e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82185e+04    3.78053e+05    9.51658e+05   -5.82709e+04   -7.31375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11472e+04   -5.86672e+06    1.18284e+06   -4.68387e+06   -4.19055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12995e+02   -2.11903e+02    6.88732e+01    5.45763e-06

           Step           Time
       27525000    55050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17244e+04    6.03687e+04    4.10870e+04    3.61817e+03   -9.65050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80825e+04    3.77399e+05    9.47821e+05   -5.81552e+04   -7.30755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09947e+04   -5.86426e+06    1.18426e+06   -4.68000e+06   -4.19042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13370e+02   -2.11063e+02   -1.68466e+01    5.40316e-06

           Step           Time
       27530000    55060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14288e+04    5.94543e+04    4.13385e+04    3.79458e+03   -9.54673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84632e+04    3.77949e+05    9.48572e+05   -5.81992e+04   -7.31171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09191e+04   -5.86754e+06    1.18383e+06   -4.68371e+06   -4.19041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13255e+02   -2.11382e+02    4.19847e+01    5.31549e-06

           Step           Time
       27535000    55070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15084e+04    6.00341e+04    4.12801e+04    3.57306e+03   -9.62261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82386e+04    3.78576e+05    9.49624e+05   -5.81622e+04   -7.31190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10934e+04   -5.86576e+06    1.18683e+06   -4.67893e+06   -4.19030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14050e+02   -2.11114e+02   -3.33559e+00    5.46556e-06

           Step           Time
       27540000    55080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11831e+04    6.03905e+04    4.07760e+04    3.79568e+03   -9.44931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83958e+04    3.77490e+05    9.46383e+05   -5.81083e+04   -7.30150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08917e+04   -5.85976e+06    1.18126e+06   -4.67849e+06   -4.19015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12577e+02   -2.10723e+02    2.22547e+01    5.39920e-06

           Step           Time
       27545000    55090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17676e+04    6.03712e+04    4.08267e+04    3.66064e+03   -9.54943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83091e+04    3.77652e+05    9.51783e+05   -5.81539e+04   -7.31337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11050e+04   -5.86560e+06    1.18390e+06   -4.68170e+06   -4.19001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13274e+02   -2.11054e+02    4.66255e+01    5.44070e-06

           Step           Time
       27550000    55100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19118e+04    5.99091e+04    4.09868e+04    3.77500e+03   -9.37969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80436e+04    3.77919e+05    9.48346e+05   -5.80958e+04   -7.30359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13652e+04   -5.85881e+06    1.18425e+06   -4.67456e+06   -4.18994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13367e+02   -2.10633e+02   -2.89906e+01    5.33906e-06

           Step           Time
       27555000    55110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16194e+04    5.99257e+04    4.10403e+04    3.74209e+03   -9.50975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84293e+04    3.77185e+05    9.47490e+05   -5.82010e+04   -7.30215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11045e+04   -5.85933e+06    1.18365e+06   -4.67567e+06   -4.18993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13209e+02   -2.11395e+02    3.50504e+01    5.44948e-06

           Step           Time
       27560000    55120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17511e+04    5.94904e+04    4.08969e+04    3.87868e+03   -9.32189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83498e+04    3.77022e+05    9.47581e+05   -5.81870e+04   -7.30284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12837e+04   -5.86010e+06    1.18370e+06   -4.67640e+06   -4.18980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13222e+02   -2.11294e+02    2.18649e+01    5.35141e-06

           Step           Time
       27565000    55130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18753e+04    6.01924e+04    4.10832e+04    3.66551e+03   -9.52792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83746e+04    3.77566e+05    9.44502e+05   -5.81932e+04   -7.29860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13094e+04   -5.85775e+06    1.18306e+06   -4.67469e+06   -4.18966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13052e+02   -2.11339e+02   -9.56913e+00    5.36498e-06

           Step           Time
       27570000    55140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18567e+04    6.00740e+04    4.08553e+04    3.54642e+03   -9.49437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83946e+04    3.77031e+05    9.48197e+05   -5.81688e+04   -7.30549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05889e+04   -5.86261e+06    1.18397e+06   -4.67864e+06   -4.18952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.11162e+02   -1.95597e+01    5.32514e-06

           Step           Time
       27575000    55150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15414e+04    6.02394e+04    4.12456e+04    3.78004e+03   -9.61535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84060e+04    3.76974e+05    9.45304e+05   -5.81217e+04   -7.30271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12985e+04   -5.86166e+06    1.18289e+06   -4.67877e+06   -4.18946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13007e+02   -2.10820e+02   -5.45120e+01    5.42025e-06

           Step           Time
       27580000    55160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17078e+04    6.01989e+04    4.13534e+04    3.70210e+03   -9.52330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82490e+04    3.77403e+05    9.50975e+05   -5.81600e+04   -7.30661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08732e+04   -5.85984e+06    1.18354e+06   -4.67630e+06   -4.18934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13180e+02   -2.11098e+02    4.01372e+01    5.43708e-06

           Step           Time
       27585000    55170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16421e+04    5.96919e+04    4.07747e+04    3.73006e+03   -9.46402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84315e+04    3.77316e+05    9.46148e+05   -5.81314e+04   -7.30018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08790e+04   -5.85916e+06    1.18247e+06   -4.67669e+06   -4.18928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.10891e+02   -1.62513e+01    5.41076e-06

           Step           Time
       27590000    55180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18851e+04    6.03154e+04    4.08522e+04    3.62353e+03   -9.61828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81946e+04    3.77213e+05    9.48001e+05   -5.82658e+04   -7.30945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08170e+04   -5.86644e+06    1.18598e+06   -4.68046e+06   -4.18922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13825e+02   -2.11866e+02   -1.49670e+01    5.34970e-06

           Step           Time
       27595000    55190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16640e+04    6.04720e+04    4.07148e+04    3.54819e+03   -9.37578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82540e+04    3.78059e+05    9.47035e+05   -5.81885e+04   -7.30596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10048e+04   -5.86277e+06    1.18594e+06   -4.67683e+06   -4.18913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13816e+02   -2.11305e+02   -2.24042e+01    5.26933e-06

           Step           Time
       27600000    55200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17116e+04    6.03537e+04    4.12243e+04    3.62248e+03   -9.38884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81872e+04    3.78083e+05    9.46053e+05   -5.81561e+04   -7.30357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08455e+04   -5.86103e+06    1.18361e+06   -4.67742e+06   -4.18898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13198e+02   -2.11070e+02   -2.61620e+01    5.31311e-06

Writing checkpoint, step 27604600 at Wed Sep 11 18:20:33 2024


           Step           Time
       27605000    55210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20498e+04    6.01113e+04    4.08252e+04    3.65788e+03   -9.46149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82051e+04    3.77712e+05    9.48512e+05   -5.81577e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10666e+04   -5.85918e+06    1.18478e+06   -4.67440e+06   -4.18891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13508e+02   -2.11082e+02   -1.79356e+00    5.47112e-06

           Step           Time
       27610000    55220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16658e+04    6.00103e+04    4.10310e+04    3.60940e+03   -9.39160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81601e+04    3.77846e+05    9.47213e+05   -5.81963e+04   -7.30832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08542e+04   -5.86552e+06    1.17988e+06   -4.68564e+06   -4.18880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12211e+02   -2.11362e+02    1.45897e+01    5.36153e-06

           Step           Time
       27615000    55230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18682e+04    6.03422e+04    4.08192e+04    3.68917e+03   -9.40457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80114e+04    3.76702e+05    9.49541e+05   -5.81520e+04   -7.30716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11623e+04   -5.86258e+06    1.18405e+06   -4.67853e+06   -4.18878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13314e+02   -2.11041e+02    1.09601e+01    5.41236e-06

           Step           Time
       27620000    55240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20897e+04    5.97660e+04    4.09394e+04    3.71030e+03   -9.41364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84121e+04    3.77809e+05    9.49513e+05   -5.81688e+04   -7.30900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11444e+04   -5.86320e+06    1.18306e+06   -4.68014e+06   -4.18860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13053e+02   -2.11162e+02   -6.33513e+00    5.38739e-06

           Step           Time
       27625000    55250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14186e+04    5.98478e+04    4.08919e+04    3.60894e+03   -9.59452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82778e+04    3.77925e+05    9.46769e+05   -5.80866e+04   -7.30284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12060e+04   -5.86058e+06    1.18180e+06   -4.67878e+06   -4.18858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12720e+02   -2.10567e+02   -4.61877e+00    5.39810e-06

           Step           Time
       27630000    55260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18105e+04    5.93298e+04    4.11141e+04    3.71398e+03   -9.50824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81292e+04    3.76751e+05    9.48190e+05   -5.80680e+04   -7.30705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10557e+04   -5.86453e+06    1.18075e+06   -4.68379e+06   -4.18848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12440e+02   -2.10432e+02   -7.21397e+01    5.36682e-06

           Step           Time
       27635000    55270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18310e+04    5.95888e+04    4.12809e+04    3.62138e+03   -9.52937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81744e+04    3.76480e+05    9.50805e+05   -5.82142e+04   -7.31310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09578e+04   -5.86810e+06    1.18485e+06   -4.68325e+06   -4.18846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13527e+02   -2.11491e+02    1.58893e+00    5.41194e-06

           Step           Time
       27640000    55280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13268e+04    6.03590e+04    4.11237e+04    3.78120e+03   -9.68795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81536e+04    3.76394e+05    9.49184e+05   -5.81569e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12229e+04   -5.86170e+06    1.18439e+06   -4.67730e+06   -4.18835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13405e+02   -2.11076e+02    4.20666e+01    5.32270e-06

           Step           Time
       27645000    55290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16080e+04    5.96764e+04    4.06148e+04    3.66816e+03   -9.47248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83018e+04    3.77172e+05    9.48161e+05   -5.81002e+04   -7.30487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13332e+04   -5.86190e+06    1.17947e+06   -4.68243e+06   -4.18824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12104e+02   -2.10665e+02    1.98670e+01    5.35609e-06

           Step           Time
       27650000    55300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15688e+04    6.03740e+04    4.07534e+04    3.70195e+03   -9.52292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81470e+04    3.77525e+05    9.46250e+05   -5.81721e+04   -7.30068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13274e+04   -5.85873e+06    1.18409e+06   -4.67464e+06   -4.18815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13325e+02   -2.11186e+02   -1.48131e+01    5.40184e-06

           Step           Time
       27655000    55310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15187e+04    5.93705e+04    4.08377e+04    3.53971e+03   -9.59457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84175e+04    3.77510e+05    9.46071e+05   -5.82433e+04   -7.30046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09510e+04   -5.86008e+06    1.17961e+06   -4.68048e+06   -4.18807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12139e+02   -2.11702e+02   -1.15204e+01    5.47086e-06

           Step           Time
       27660000    55320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16060e+04    5.99568e+04    4.10233e+04    3.60508e+03   -9.53600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83707e+04    3.77304e+05    9.49747e+05   -5.81647e+04   -7.30791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09521e+04   -5.86305e+06    1.18204e+06   -4.68100e+06   -4.18796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12784e+02   -2.11132e+02    4.46635e+00    5.44099e-06

           Step           Time
       27665000    55330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13362e+04    6.01697e+04    4.10992e+04    3.69549e+03   -9.60141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82417e+04    3.77255e+05    9.47270e+05   -5.81835e+04   -7.30195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08409e+04   -5.85983e+06    1.18324e+06   -4.67658e+06   -4.18788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.11269e+02    9.02725e+00    5.45494e-06

           Step           Time
       27670000    55340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13940e+04    6.04355e+04    4.07572e+04    3.77259e+03   -9.56032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84981e+04    3.76535e+05    9.43619e+05   -5.81304e+04   -7.29885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10430e+04   -5.86049e+06    1.18322e+06   -4.67726e+06   -4.18785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13095e+02   -2.10884e+02   -1.96579e+01    5.38225e-06

           Step           Time
       27675000    55350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18031e+04    6.02136e+04    4.09755e+04    3.61404e+03   -9.60246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82669e+04    3.76747e+05    9.45836e+05   -5.81325e+04   -7.29824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11474e+04   -5.85737e+06    1.18428e+06   -4.67309e+06   -4.18776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13374e+02   -2.10899e+02   -1.94512e+00    5.49915e-06

           Step           Time
       27680000    55360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17773e+04    6.03558e+04    4.12140e+04    3.61722e+03   -9.54284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83770e+04    3.76042e+05    9.51686e+05   -5.81701e+04   -7.31077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10943e+04   -5.86432e+06    1.18473e+06   -4.67959e+06   -4.18768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13496e+02   -2.11171e+02    4.83343e+01    5.44742e-06

           Step           Time
       27685000    55370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21810e+04    6.02970e+04    4.08590e+04    3.56227e+03   -9.34621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79679e+04    3.77420e+05    9.45228e+05   -5.81027e+04   -7.30007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09887e+04   -5.85901e+06    1.18426e+06   -4.67476e+06   -4.18757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13369e+02   -2.10683e+02   -7.48458e+01    5.47814e-06

           Step           Time
       27690000    55380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16078e+04    6.03804e+04    4.12215e+04    3.70327e+03   -9.59959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81395e+04    3.76670e+05    9.48259e+05   -5.81585e+04   -7.30736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08608e+04   -5.86428e+06    1.18176e+06   -4.68252e+06   -4.18746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12709e+02   -2.11087e+02   -4.96354e+01    5.41932e-06

           Step           Time
       27695000    55390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16808e+04    5.99243e+04    4.11425e+04    3.59904e+03   -9.36199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83934e+04    3.76743e+05    9.51011e+05   -5.80739e+04   -7.30584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10366e+04   -5.85975e+06    1.18108e+06   -4.67867e+06   -4.18734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12527e+02   -2.10475e+02    1.52428e+01    5.41105e-06

           Step           Time
       27700000    55400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13784e+04    6.08452e+04    4.10832e+04    3.56822e+03   -9.50180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81308e+04    3.77691e+05    9.48029e+05   -5.81170e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10000e+04   -5.85989e+06    1.18094e+06   -4.67895e+06   -4.18720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12491e+02   -2.10787e+02   -1.92521e-01    5.40659e-06

           Step           Time
       27705000    55410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12296e+04    6.01513e+04    4.14052e+04    3.79576e+03   -9.67062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83782e+04    3.77547e+05    9.49682e+05   -5.81650e+04   -7.30926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10949e+04   -5.86381e+06    1.18437e+06   -4.67944e+06   -4.18720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13399e+02   -2.11135e+02    5.61091e+01    5.46493e-06

           Step           Time
       27710000    55420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17938e+04    6.03190e+04    4.08176e+04    3.70846e+03   -9.38112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80126e+04    3.77677e+05    9.45448e+05   -5.81291e+04   -7.30237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12451e+04   -5.86086e+06    1.18481e+06   -4.67605e+06   -4.18719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13516e+02   -2.10874e+02   -5.92575e+01    5.45900e-06

           Step           Time
       27715000    55430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22657e+04    6.02448e+04    4.12235e+04    3.73760e+03   -9.51492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79654e+04    3.77609e+05    9.51734e+05   -5.80916e+04   -7.31057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08206e+04   -5.86257e+06    1.18399e+06   -4.67858e+06   -4.18702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.10603e+02   -6.68724e+00    5.41898e-06

           Step           Time
       27720000    55440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15317e+04    5.98461e+04    4.10055e+04    3.63332e+03   -9.43497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82109e+04    3.77635e+05    9.45631e+05   -5.81354e+04   -7.30365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10356e+04   -5.86269e+06    1.18256e+06   -4.68013e+06   -4.18701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.10920e+02   -6.08480e+01    5.41395e-06

           Step           Time
       27725000    55450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17341e+04    5.99844e+04    4.10248e+04    3.63201e+03   -9.41144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79506e+04    3.77774e+05    9.49549e+05   -5.82042e+04   -7.30749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08893e+04   -5.86257e+06    1.18056e+06   -4.68201e+06   -4.18685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12391e+02   -2.11418e+02   -7.27844e-02    5.41038e-06

           Step           Time
       27730000    55460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18651e+04    5.97442e+04    4.11535e+04    3.75339e+03   -9.27574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83271e+04    3.78367e+05    9.45094e+05   -5.81388e+04   -7.30005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10498e+04   -5.85811e+06    1.18373e+06   -4.67438e+06   -4.18677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.10945e+02    6.45417e+00    5.44848e-06

           Step           Time
       27735000    55470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15295e+04    5.95337e+04    4.10794e+04    3.89948e+03   -9.35639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82852e+04    3.78088e+05    9.45642e+05   -5.81842e+04   -7.29886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15249e+04   -5.85682e+06    1.18230e+06   -4.67452e+06   -4.18665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12851e+02   -2.11273e+02   -4.35883e-01    5.44345e-06

           Step           Time
       27740000    55480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15188e+04    5.99529e+04    4.12225e+04    3.67705e+03   -9.59215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83398e+04    3.77965e+05    9.50249e+05   -5.81135e+04   -7.30732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12402e+04   -5.86086e+06    1.18568e+06   -4.67518e+06   -4.18659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13745e+02   -2.10761e+02    3.10172e+01    5.42344e-06

           Step           Time
       27745000    55490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17784e+04    6.00519e+04    4.08652e+04    3.60986e+03   -9.58936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83049e+04    3.77608e+05    9.49877e+05   -5.81428e+04   -7.30953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13474e+04   -5.86382e+06    1.18212e+06   -4.68170e+06   -4.18638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.10973e+02    2.59623e+01    5.49313e-06

           Step           Time
       27750000    55500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18258e+04    6.01213e+04    4.10109e+04    3.56572e+03   -9.46264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82196e+04    3.77913e+05    9.44529e+05   -5.80928e+04   -7.29892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09602e+04   -5.85833e+06    1.18044e+06   -4.67789e+06   -4.18629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.10612e+02   -4.98725e+01    5.42081e-06

           Step           Time
       27755000    55510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19385e+04    6.01243e+04    4.08404e+04    3.58364e+03   -9.36495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81975e+04    3.77138e+05    9.41317e+05   -5.81133e+04   -7.29660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12376e+04   -5.85970e+06    1.18078e+06   -4.67892e+06   -4.18626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12449e+02   -2.10760e+02   -9.34718e+01    5.40694e-06

           Step           Time
       27760000    55520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15920e+04    5.99136e+04    4.08219e+04    3.62394e+03   -9.36958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83765e+04    3.77804e+05    9.48770e+05   -5.80736e+04   -7.30076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11119e+04   -5.85619e+06    1.18289e+06   -4.67330e+06   -4.18619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.10473e+02    2.89501e+01    5.47794e-06

           Step           Time
       27765000    55530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17940e+04    5.97909e+04    4.10011e+04    3.67259e+03   -9.45176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81133e+04    3.77356e+05    9.47635e+05   -5.82203e+04   -7.30452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10932e+04   -5.86174e+06    1.18210e+06   -4.67964e+06   -4.18605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.11536e+02    2.56341e+01    5.42433e-06

           Step           Time
       27770000    55540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17128e+04    6.00333e+04    4.11204e+04    3.70007e+03   -9.60518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81545e+04    3.77415e+05    9.46679e+05   -5.81510e+04   -7.30046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12344e+04   -5.85817e+06    1.18169e+06   -4.67648e+06   -4.18595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12689e+02   -2.11033e+02    1.01487e+01    5.31448e-06

Writing checkpoint, step 27773100 at Wed Sep 11 18:35:34 2024


           Step           Time
       27775000    55550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19678e+04    6.00066e+04    4.14053e+04    3.92979e+03   -9.64165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82122e+04    3.77657e+05    9.41839e+05   -5.81067e+04   -7.29692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15132e+04   -5.85814e+06    1.18303e+06   -4.67511e+06   -4.18591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.10712e+02   -9.95424e+01    5.45753e-06

           Step           Time
       27780000    55560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17802e+04    6.06217e+04    4.10723e+04    3.86464e+03   -9.53095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82855e+04    3.77092e+05    9.49422e+05   -5.81108e+04   -7.30468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13176e+04   -5.85886e+06    1.18114e+06   -4.67773e+06   -4.18565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12543e+02   -2.10742e+02   -7.22160e-01    5.41397e-06

           Step           Time
       27785000    55570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15271e+04    5.99019e+04    4.08167e+04    3.59286e+03   -9.34201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83821e+04    3.78195e+05    9.45767e+05   -5.81319e+04   -7.30071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11480e+04   -5.85886e+06    1.18325e+06   -4.67560e+06   -4.18571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13103e+02   -2.10894e+02   -6.65684e+00    5.40920e-06

           Step           Time
       27790000    55580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15132e+04    5.98621e+04    4.11473e+04    3.57915e+03   -9.23566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81386e+04    3.77094e+05    9.47370e+05   -5.81791e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13667e+04   -5.86150e+06    1.18258e+06   -4.67892e+06   -4.18560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12924e+02   -2.11237e+02    8.49236e+00    5.41569e-06

           Step           Time
       27795000    55590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18115e+04    5.94749e+04    4.10362e+04    3.70386e+03   -9.50127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79610e+04    3.77356e+05    9.47362e+05   -5.80902e+04   -7.30662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10616e+04   -5.86445e+06    1.18283e+06   -4.68162e+06   -4.18559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.10593e+02   -6.62926e+01    5.49629e-06

           Step           Time
       27800000    55600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22035e+04    5.97853e+04    4.12091e+04    3.69796e+03   -9.48187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80705e+04    3.77656e+05    9.47309e+05   -5.80782e+04   -7.30226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12194e+04   -5.85867e+06    1.18364e+06   -4.67503e+06   -4.18536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13205e+02   -2.10506e+02   -8.75043e+00    5.43720e-06

           Step           Time
       27805000    55610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17357e+04    6.01860e+04    4.09941e+04    3.63743e+03   -9.61175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83574e+04    3.77448e+05    9.46759e+05   -5.81535e+04   -7.30327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13048e+04   -5.86061e+06    1.18479e+06   -4.67582e+06   -4.18529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.11051e+02    1.04164e+01    5.47555e-06

           Step           Time
       27810000    55620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14575e+04    6.07974e+04    4.11913e+04    3.64791e+03   -9.70776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80018e+04    3.76600e+05    9.45478e+05   -5.80316e+04   -7.29921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09378e+04   -5.85883e+06    1.18366e+06   -4.67518e+06   -4.18523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13211e+02   -2.10168e+02   -2.42188e+01    5.48946e-06

           Step           Time
       27815000    55630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12863e+04    6.02343e+04    4.08919e+04    3.71772e+03   -9.48363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84946e+04    3.77025e+05    9.45404e+05   -5.81130e+04   -7.29710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12024e+04   -5.85644e+06    1.18429e+06   -4.67215e+06   -4.18508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.10757e+02    2.56954e+00    5.43047e-06

           Step           Time
       27820000    55640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15662e+04    6.05520e+04    4.08305e+04    3.57039e+03   -9.54576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82953e+04    3.77224e+05    9.49591e+05   -5.81570e+04   -7.30186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11867e+04   -5.85675e+06    1.18061e+06   -4.67613e+06   -4.18494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12405e+02   -2.11077e+02    4.65339e+01    5.49773e-06

           Step           Time
       27825000    55650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13561e+04    5.99906e+04    4.07087e+04    3.72958e+03   -9.55769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82623e+04    3.77292e+05    9.46757e+05   -5.81364e+04   -7.30271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08233e+04   -5.86149e+06    1.18020e+06   -4.68128e+06   -4.18492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12297e+02   -2.10927e+02    4.91013e-01    5.45981e-06

           Step           Time
       27830000    55660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15037e+04    6.02543e+04    4.13427e+04    3.71058e+03   -9.42397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83539e+04    3.77185e+05    9.49749e+05   -5.82574e+04   -7.30855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06547e+04   -5.86347e+06    1.18476e+06   -4.67871e+06   -4.18488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13504e+02   -2.11805e+02    3.38617e+01    5.51932e-06

           Step           Time
       27835000    55670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18658e+04    6.01686e+04    4.11668e+04    3.65872e+03   -9.51442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81434e+04    3.75789e+05    9.43329e+05   -5.80367e+04   -7.29593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14657e+04   -5.85789e+06    1.18105e+06   -4.67684e+06   -4.18469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12520e+02   -2.10205e+02   -8.41899e+01    5.35798e-06

           Step           Time
       27840000    55680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18705e+04    6.03648e+04    4.10705e+04    3.56778e+03   -9.54624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83044e+04    3.77097e+05    9.45541e+05   -5.81328e+04   -7.30406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08405e+04   -5.86308e+06    1.18345e+06   -4.67963e+06   -4.18465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13156e+02   -2.10901e+02   -2.71606e+01    5.41486e-06

           Step           Time
       27845000    55690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15484e+04    5.96557e+04    4.11463e+04    3.75613e+03   -9.48730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84600e+04    3.77534e+05    9.42749e+05   -5.81628e+04   -7.29633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12807e+04   -5.85785e+06    1.18157e+06   -4.67628e+06   -4.18458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12659e+02   -2.11119e+02   -1.82607e+01    5.44122e-06

           Step           Time
       27850000    55700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10687e+04    5.98097e+04    4.09533e+04    3.66426e+03   -9.43947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81772e+04    3.76588e+05    9.49288e+05   -5.83140e+04   -7.31379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07416e+04   -5.87126e+06    1.18435e+06   -4.68691e+06   -4.18449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.12216e+02    4.89996e+01    5.46427e-06

           Step           Time
       27855000    55710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11983e+04    5.98256e+04    4.10091e+04    3.79454e+03   -9.60135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83627e+04    3.76773e+05    9.43104e+05   -5.82094e+04   -7.30022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13628e+04   -5.86260e+06    1.18247e+06   -4.68013e+06   -4.18438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.11456e+02   -3.09693e+01    5.54365e-06

           Step           Time
       27860000    55720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19487e+04    6.06650e+04    4.10953e+04    3.64130e+03   -9.52987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81528e+04    3.76111e+05    9.52010e+05   -5.81072e+04   -7.30495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12482e+04   -5.85772e+06    1.18367e+06   -4.67405e+06   -4.18429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13213e+02   -2.10716e+02    7.44025e+01    5.43354e-06

           Step           Time
       27865000    55730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15220e+04    6.00537e+04    4.10145e+04    3.75758e+03   -9.58509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82635e+04    3.76612e+05    9.45807e+05   -5.81643e+04   -7.30109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07352e+04   -5.86107e+06    1.18358e+06   -4.67749e+06   -4.18426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13190e+02   -2.11130e+02   -1.92199e+01    5.42300e-06

           Step           Time
       27870000    55740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19644e+04    6.03977e+04    4.07001e+04    3.62677e+03   -9.63560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82741e+04    3.76776e+05    9.44473e+05   -5.81677e+04   -7.30081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11350e+04   -5.86126e+06    1.18529e+06   -4.67597e+06   -4.18415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13643e+02   -2.11154e+02   -1.53577e+00    5.41627e-06

           Step           Time
       27875000    55750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14715e+04    5.91520e+04    4.10289e+04    3.59220e+03   -9.59601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81877e+04    3.76928e+05    9.53449e+05   -5.81486e+04   -7.31703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12204e+04   -5.86975e+06    1.18448e+06   -4.68527e+06   -4.18408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13428e+02   -2.11016e+02    2.10779e+01    5.44013e-06

           Step           Time
       27880000    55760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09771e+04    6.03075e+04    4.14875e+04    3.76628e+03   -9.48279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84677e+04    3.77374e+05    9.46222e+05   -5.81280e+04   -7.29993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13737e+04   -5.85756e+06    1.18081e+06   -4.67675e+06   -4.18394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12457e+02   -2.10866e+02    9.23822e+00    5.43344e-06

           Step           Time
       27885000    55770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16521e+04    6.01267e+04    4.12798e+04    3.80328e+03   -9.56260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83840e+04    3.77220e+05    9.47318e+05   -5.81184e+04   -7.30133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11771e+04   -5.85805e+06    1.18087e+06   -4.67718e+06   -4.18377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12473e+02   -2.10797e+02   -2.33183e+01    5.35597e-06

           Step           Time
       27890000    55780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19798e+04    5.99694e+04    4.09879e+04    3.53126e+03   -9.58748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82586e+04    3.77596e+05    9.45394e+05   -5.81991e+04   -7.29794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10756e+04   -5.85693e+06    1.18637e+06   -4.67057e+06   -4.18372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13927e+02   -2.11382e+02   -1.26985e+01    5.29868e-06

           Step           Time
       27895000    55790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20626e+04    5.99324e+04    4.09914e+04    3.63973e+03   -9.42386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81638e+04    3.77340e+05    9.44256e+05   -5.80851e+04   -7.29604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12359e+04   -5.85593e+06    1.18125e+06   -4.67468e+06   -4.18358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12573e+02   -2.10555e+02   -4.22732e+01    5.44463e-06

           Step           Time
       27900000    55800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19646e+04    5.97242e+04    4.11799e+04    3.68486e+03   -9.63396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82967e+04    3.77657e+05    9.44443e+05   -5.81704e+04   -7.29960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11818e+04   -5.85927e+06    1.18555e+06   -4.67372e+06   -4.18352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13712e+02   -2.11173e+02   -1.07269e+01    5.44496e-06

           Step           Time
       27905000    55810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19249e+04    5.99315e+04    4.09224e+04    3.59041e+03   -9.65473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81927e+04    3.78070e+05    9.48065e+05   -5.81013e+04   -7.30344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11932e+04   -5.85930e+06    1.18564e+06   -4.67367e+06   -4.18338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13735e+02   -2.10673e+02   -5.18030e+00    5.46519e-06

           Step           Time
       27910000    55820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11659e+04    5.98070e+04    4.12787e+04    3.82556e+03   -9.62966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83880e+04    3.78185e+05    9.46502e+05   -5.80973e+04   -7.30594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10169e+04   -5.86350e+06    1.18267e+06   -4.68083e+06   -4.18337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12949e+02   -2.10644e+02    6.95851e+00    5.43624e-06

           Step           Time
       27915000    55830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16218e+04    6.02310e+04    4.10361e+04    3.68607e+03   -9.39362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80624e+04    3.76951e+05    9.51090e+05   -5.81869e+04   -7.30739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09964e+04   -5.86130e+06    1.18223e+06   -4.67907e+06   -4.18314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.11293e+02    2.66090e+01    5.36297e-06

           Step           Time
       27920000    55840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13296e+04    6.05736e+04    4.10951e+04    3.79101e+03   -9.50574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83725e+04    3.76854e+05    9.48389e+05   -5.81345e+04   -7.30139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13042e+04   -5.85732e+06    1.18394e+06   -4.67338e+06   -4.18306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13285e+02   -2.10913e+02    4.31631e+01    5.45543e-06

           Step           Time
       27925000    55850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17745e+04    5.99865e+04    4.12158e+04    3.64379e+03   -9.74271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82790e+04    3.77476e+05    9.45815e+05   -5.81657e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11371e+04   -5.86228e+06    1.18068e+06   -4.68161e+06   -4.18298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12422e+02   -2.11140e+02   -4.06418e+01    5.35011e-06

           Step           Time
       27930000    55860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15785e+04    6.05168e+04    4.14589e+04    3.76769e+03   -9.66957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81534e+04    3.76570e+05    9.45597e+05   -5.81355e+04   -7.30226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15369e+04   -5.86089e+06    1.18172e+06   -4.67918e+06   -4.18287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12697e+02   -2.10921e+02   -2.23665e+01    5.47110e-06

           Step           Time
       27935000    55870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14602e+04    5.98336e+04    4.10058e+04    3.57537e+03   -9.58781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84120e+04    3.77804e+05    9.47997e+05   -5.81613e+04   -7.30431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11164e+04   -5.86086e+06    1.18252e+06   -4.67834e+06   -4.18275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12908e+02   -2.11108e+02    4.02555e+00    5.37252e-06

           Step           Time
       27940000    55880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17321e+04    5.96870e+04    4.13975e+04    3.78238e+03   -9.65482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83528e+04    3.78404e+05    9.43305e+05   -5.81399e+04   -7.30151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09243e+04   -5.86172e+06    1.18418e+06   -4.67754e+06   -4.18273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.10953e+02   -3.78959e+01    5.36610e-06

Writing checkpoint, step 27941500 at Wed Sep 11 18:50:34 2024


           Step           Time
       27945000    55890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15307e+04    6.01528e+04    4.07111e+04    3.65401e+03   -9.48046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82554e+04    3.77641e+05    9.48177e+05   -5.81848e+04   -7.30854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08661e+04   -5.86522e+06    1.18002e+06   -4.68520e+06   -4.18252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12247e+02   -2.11278e+02    1.71784e+01    5.32773e-06

           Step           Time
       27950000    55900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14983e+04    5.98423e+04    4.09623e+04    3.64339e+03   -9.52932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81269e+04    3.77256e+05    9.51025e+05   -5.82289e+04   -7.31519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10198e+04   -5.86957e+06    1.18258e+06   -4.68699e+06   -4.18258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.11598e+02    2.60126e+01    5.42280e-06

           Step           Time
       27955000    55910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20088e+04    6.04656e+04    4.11529e+04    3.51192e+03   -9.78918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81100e+04    3.76641e+05    9.50202e+05   -5.81771e+04   -7.30494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12422e+04   -5.85957e+06    1.18332e+06   -4.67625e+06   -4.18237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.11223e+02    1.97623e+00    5.36434e-06

           Step           Time
       27960000    55920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15626e+04    5.97826e+04    4.05867e+04    3.69078e+03   -9.57204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82119e+04    3.77188e+05    9.49021e+05   -5.81872e+04   -7.30749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08785e+04   -5.86433e+06    1.18251e+06   -4.68182e+06   -4.18237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.11296e+02   -9.32575e+00    5.46185e-06

           Step           Time
       27965000    55930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21490e+04    5.96789e+04    4.14004e+04    3.66755e+03   -9.56698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82782e+04    3.77750e+05    9.42709e+05   -5.81135e+04   -7.29722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08392e+04   -5.85843e+06    1.18456e+06   -4.67387e+06   -4.18226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13449e+02   -2.10761e+02   -7.05943e+01    5.30125e-06

           Step           Time
       27970000    55940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16071e+04    6.04139e+04    4.13379e+04    3.55039e+03   -9.62645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81512e+04    3.76742e+05    9.54154e+05   -5.81987e+04   -7.31036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12983e+04   -5.86093e+06    1.18385e+06   -4.67708e+06   -4.18215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13263e+02   -2.11379e+02    7.29306e+01    5.43825e-06

           Step           Time
       27975000    55950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20332e+04    6.00652e+04    4.08051e+04    3.74316e+03   -9.60049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81919e+04    3.77642e+05    9.42483e+05   -5.81476e+04   -7.29535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11474e+04   -5.85699e+06    1.18484e+06   -4.67215e+06   -4.18204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13523e+02   -2.11009e+02   -4.68530e+01    5.44083e-06

           Step           Time
       27980000    55960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11742e+04    6.00313e+04    4.11043e+04    3.76394e+03   -9.43871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84977e+04    3.77372e+05    9.38627e+05   -5.81127e+04   -7.29204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09864e+04   -5.85803e+06    1.18594e+06   -4.67210e+06   -4.18202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13814e+02   -2.10755e+02   -8.72969e+01    5.36151e-06

           Step           Time
       27985000    55970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16532e+04    6.01514e+04    4.12999e+04    3.90844e+03   -9.52604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82416e+04    3.77226e+05    9.51349e+05   -5.81192e+04   -7.30679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10522e+04   -5.85956e+06    1.18384e+06   -4.67571e+06   -4.18184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13260e+02   -2.10803e+02    2.89191e+01    5.37325e-06

           Step           Time
       27990000    55980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14764e+04    6.03873e+04    4.11852e+04    3.58207e+03   -9.38725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81504e+04    3.76997e+05    9.51759e+05   -5.81798e+04   -7.31076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14135e+04   -5.86338e+06    1.17974e+06   -4.68364e+06   -4.18178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12175e+02   -2.11242e+02    2.40858e+01    5.49332e-06

           Step           Time
       27995000    55990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15638e+04    5.98452e+04    4.13365e+04    3.66334e+03   -9.39907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82470e+04    3.76970e+05    9.47760e+05   -5.81362e+04   -7.30677e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11736e+04   -5.86375e+06    1.18124e+06   -4.68251e+06   -4.18175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12570e+02   -2.10926e+02   -6.17033e+00    5.38791e-06

           Step           Time
       28000000    56000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15680e+04    6.00464e+04    4.12982e+04    3.75334e+03   -9.62136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83363e+04    3.77765e+05    9.45978e+05   -5.82137e+04   -7.30337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09550e+04   -5.86150e+06    1.18225e+06   -4.67926e+06   -4.18159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12837e+02   -2.11488e+02   -6.81633e+00    5.47823e-06

           Step           Time
       28005000    56010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14552e+04    5.93942e+04    4.13949e+04    3.53298e+03   -9.66957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81088e+04    3.77856e+05    9.55106e+05   -5.81387e+04   -7.31361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07929e+04   -5.86378e+06    1.18171e+06   -4.68207e+06   -4.18160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12695e+02   -2.10944e+02    7.16110e+01    5.32137e-06

           Step           Time
       28010000    56020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19109e+04    6.00241e+04    4.10753e+04    3.73255e+03   -9.62333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82790e+04    3.76994e+05    9.50886e+05   -5.81058e+04   -7.31030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10586e+04   -5.86407e+06    1.18136e+06   -4.68270e+06   -4.18146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12603e+02   -2.10705e+02   -2.16210e+01    5.40733e-06

           Step           Time
       28015000    56030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18925e+04    5.91334e+04    4.09263e+04    3.67608e+03   -9.65173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82370e+04    3.77166e+05    9.49130e+05   -5.81756e+04   -7.31007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09637e+04   -5.86677e+06    1.18527e+06   -4.68150e+06   -4.18139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13637e+02   -2.11212e+02   -2.69022e+01    5.38916e-06

           Step           Time
       28020000    56040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15265e+04    6.04005e+04    4.13260e+04    3.81285e+03   -9.57638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82814e+04    3.77132e+05    9.47010e+05   -5.81035e+04   -7.30282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10154e+04   -5.85999e+06    1.18383e+06   -4.67616e+06   -4.18124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13256e+02   -2.10689e+02   -8.71086e+00    5.36538e-06

           Step           Time
       28025000    56050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14404e+04    5.95023e+04    4.09273e+04    3.74282e+03   -9.58356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81047e+04    3.77621e+05    9.44036e+05   -5.81042e+04   -7.29887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11526e+04   -5.86003e+06    1.18459e+06   -4.67544e+06   -4.18115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13458e+02   -2.10694e+02   -6.09445e+01    5.42256e-06

           Step           Time
       28030000    56060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14729e+04    6.00460e+04    4.12464e+04    3.73598e+03   -9.43587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80639e+04    3.77146e+05    9.47270e+05   -5.82211e+04   -7.30933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10406e+04   -5.86696e+06    1.18483e+06   -4.68213e+06   -4.18106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13521e+02   -2.11541e+02   -3.01049e+01    5.39396e-06

           Step           Time
       28035000    56070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19418e+04    6.03380e+04    4.09595e+04    3.64335e+03   -9.69088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80052e+04    3.77379e+05    9.50731e+05   -5.81643e+04   -7.30724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08328e+04   -5.86126e+06    1.18364e+06   -4.67762e+06   -4.18094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.11129e+02    3.84467e+01    5.42454e-06

           Step           Time
       28040000    56080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19575e+04    5.96457e+04    4.08686e+04    3.71337e+03   -9.55110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80191e+04    3.76848e+05    9.51775e+05   -5.82054e+04   -7.30822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12623e+04   -5.86189e+06    1.18033e+06   -4.68156e+06   -4.18089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12329e+02   -2.11427e+02    1.07864e+01    5.37643e-06

           Step           Time
       28045000    56090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14582e+04    6.00336e+04    4.11538e+04    3.57954e+03   -9.53955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84009e+04    3.77962e+05    9.47284e+05   -5.80657e+04   -7.30224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10161e+04   -5.85896e+06    1.18301e+06   -4.67594e+06   -4.18080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13040e+02   -2.10415e+02   -2.73286e+01    5.39918e-06

           Step           Time
       28050000    56100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19728e+04    6.06362e+04    4.08982e+04    3.67979e+03   -9.69833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80452e+04    3.76980e+05    9.45227e+05   -5.81362e+04   -7.30396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10593e+04   -5.86330e+06    1.18522e+06   -4.67807e+06   -4.18071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.10926e+02   -8.54478e+01    5.32958e-06

           Step           Time
       28055000    56110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14633e+04    6.01144e+04    4.07951e+04    3.61602e+03   -9.37349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82631e+04    3.77500e+05    9.45979e+05   -5.81537e+04   -7.30205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11326e+04   -5.86072e+06    1.18315e+06   -4.67757e+06   -4.18064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.11053e+02    1.08688e+01    5.40437e-06

           Step           Time
       28060000    56120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14283e+04    5.99716e+04    4.06783e+04    3.74898e+03   -9.42304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83822e+04    3.77993e+05    9.49772e+05   -5.80981e+04   -7.30476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12432e+04   -5.85906e+06    1.18316e+06   -4.67590e+06   -4.18050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13078e+02   -2.10649e+02    2.95977e+01    5.45223e-06

           Step           Time
       28065000    56130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11909e+04    6.00420e+04    4.07109e+04    3.74466e+03   -9.47747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81015e+04    3.78144e+05    9.48137e+05   -5.81496e+04   -7.31199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09212e+04   -5.86863e+06    1.17983e+06   -4.68880e+06   -4.18036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12199e+02   -2.11023e+02   -1.68779e+01    5.40564e-06

           Step           Time
       28070000    56140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16711e+04    6.00984e+04    4.09816e+04    3.73975e+03   -9.50870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83535e+04    3.77537e+05    9.47380e+05   -5.81909e+04   -7.30367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08748e+04   -5.86074e+06    1.18311e+06   -4.67763e+06   -4.18036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.11323e+02    1.45686e+01    5.33665e-06

           Step           Time
       28075000    56150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15850e+04    6.05297e+04    4.07853e+04    3.59446e+03   -9.56512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82956e+04    3.76254e+05    9.48186e+05   -5.81562e+04   -7.30424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09306e+04   -5.86180e+06    1.18372e+06   -4.67808e+06   -4.18025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13227e+02   -2.11071e+02   -1.72926e+01    5.37652e-06

           Step           Time
       28080000    56160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16818e+04    6.02809e+04    4.12549e+04    3.64236e+03   -9.47900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82852e+04    3.77042e+05    9.47578e+05   -5.81722e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10693e+04   -5.86362e+06    1.18654e+06   -4.67708e+06   -4.18017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13974e+02   -2.11187e+02    2.25635e+01    5.24879e-06

           Step           Time
       28085000    56170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15596e+04    6.01575e+04    4.09308e+04    3.55561e+03   -9.50408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81447e+04    3.77317e+05    9.48985e+05   -5.81905e+04   -7.30726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11407e+04   -5.86317e+06    1.17965e+06   -4.68352e+06   -4.18008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12149e+02   -2.11320e+02    2.56408e+01    5.32196e-06

           Step           Time
       28090000    56180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16735e+04    5.94950e+04    4.12137e+04    3.79759e+03   -9.48388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83105e+04    3.77613e+05    9.47549e+05   -5.81330e+04   -7.30274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12836e+04   -5.85942e+06    1.18375e+06   -4.67567e+06   -4.17998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13235e+02   -2.10903e+02    1.09408e+01    5.34792e-06

           Step           Time
       28095000    56190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16430e+04    5.97672e+04    4.13712e+04    3.72247e+03   -9.33962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81558e+04    3.77256e+05    9.42625e+05   -5.81268e+04   -7.29819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10273e+04   -5.86009e+06    1.18400e+06   -4.67609e+06   -4.17984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13300e+02   -2.10858e+02   -4.52462e+01    5.35637e-06

           Step           Time
       28100000    56200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13096e+04    6.00438e+04    4.13056e+04    3.57840e+03   -9.50893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84474e+04    3.77435e+05    9.47276e+05   -5.81068e+04   -7.30457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11080e+04   -5.86168e+06    1.18216e+06   -4.67952e+06   -4.17974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12814e+02   -2.10712e+02    2.76394e-01    5.47280e-06

           Step           Time
       28105000    56210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19238e+04    5.96050e+04    4.10994e+04    3.70453e+03   -9.38221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82396e+04    3.77739e+05    9.45041e+05   -5.81533e+04   -7.29977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11300e+04   -5.85882e+06    1.18293e+06   -4.67589e+06   -4.17967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13018e+02   -2.11049e+02   -4.46028e+01    5.37240e-06

           Step           Time
       28110000    56220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15274e+04    6.01143e+04    4.11354e+04    3.58117e+03   -9.28793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85050e+04    3.77865e+05    9.49446e+05   -5.80281e+04   -7.30125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07600e+04   -5.85563e+06    1.18365e+06   -4.67199e+06   -4.17954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.10143e+02    6.73837e+01    5.36422e-06

Writing checkpoint, step 28110200 at Wed Sep 11 19:05:34 2024


           Step           Time
       28115000    56230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12404e+04    5.98976e+04    4.11036e+04    3.58627e+03   -9.43813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84770e+04    3.79174e+05    9.42840e+05   -5.81910e+04   -7.30314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12817e+04   -5.86316e+06    1.18542e+06   -4.67775e+06   -4.17952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13676e+02   -2.11323e+02   -4.93317e+01    5.38491e-06

           Step           Time
       28120000    56240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15874e+04    6.01048e+04    4.09136e+04    3.68041e+03   -9.52405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83108e+04    3.77967e+05    9.45233e+05   -5.82516e+04   -7.30047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07196e+04   -5.85973e+06    1.18187e+06   -4.67786e+06   -4.17939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12737e+02   -2.11763e+02   -2.25781e+01    5.43753e-06

           Step           Time
       28125000    56250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13679e+04    6.02439e+04    4.08268e+04    3.70753e+03   -9.35768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81896e+04    3.77424e+05    9.45842e+05   -5.81401e+04   -7.30095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09633e+04   -5.85988e+06    1.18364e+06   -4.67624e+06   -4.17938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13205e+02   -2.10954e+02    6.15587e+00    5.41942e-06

           Step           Time
       28130000    56260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12861e+04    5.99634e+04    4.10711e+04    3.58035e+03   -9.52891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83754e+04    3.77960e+05    9.47230e+05   -5.81292e+04   -7.30335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12129e+04   -5.86033e+06    1.18465e+06   -4.67568e+06   -4.17924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13474e+02   -2.10875e+02    2.61344e+01    5.35042e-06

           Step           Time
       28135000    56270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18060e+04    6.02889e+04    4.11762e+04    3.61177e+03   -9.52493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82533e+04    3.77866e+05    9.49959e+05   -5.81174e+04   -7.30552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12120e+04   -5.85899e+06    1.18329e+06   -4.67569e+06   -4.17916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13114e+02   -2.10790e+02    4.34434e+01    5.32865e-06

           Step           Time
       28140000    56280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11926e+04    5.94531e+04    4.06618e+04    3.56645e+03   -9.48189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82055e+04    3.78798e+05    9.49411e+05   -5.81827e+04   -7.30752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06465e+04   -5.86325e+06    1.18228e+06   -4.68097e+06   -4.17912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.11263e+02    2.98921e+01    5.47890e-06

           Step           Time
       28145000    56290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17740e+04    6.01808e+04    4.11855e+04    3.83869e+03   -9.40085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80898e+04    3.79233e+05    9.47450e+05   -5.81745e+04   -7.30601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09075e+04   -5.86093e+06    1.18312e+06   -4.67781e+06   -4.17895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.11203e+02    3.58071e+01    5.41015e-06

           Step           Time
       28150000    56300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11544e+04    5.93320e+04    4.10208e+04    3.58340e+03   -9.58238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82164e+04    3.78278e+05    9.48441e+05   -5.81422e+04   -7.30730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06575e+04   -5.86434e+06    1.18008e+06   -4.68427e+06   -4.17899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12263e+02   -2.10969e+02   -1.58063e+01    5.36152e-06

           Step           Time
       28155000    56310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15413e+04    5.99118e+04    4.09497e+04    3.66620e+03   -9.46571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84301e+04    3.77080e+05    9.50870e+05   -5.81943e+04   -7.31013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08381e+04   -5.86450e+06    1.18282e+06   -4.68168e+06   -4.17879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12988e+02   -2.11347e+02    5.76438e+01    5.37785e-06

           Step           Time
       28160000    56320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12647e+04    6.05740e+04    4.13901e+04    3.80962e+03   -9.52446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80383e+04    3.78135e+05    9.46799e+05   -5.81935e+04   -7.30339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13328e+04   -5.85976e+06    1.18100e+06   -4.67876e+06   -4.17864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12507e+02   -2.11341e+02    7.35874e+00    5.29117e-06

           Step           Time
       28165000    56330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14882e+04    5.99198e+04    4.09944e+04    3.56972e+03   -9.26478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82517e+04    3.78145e+05    9.44696e+05   -5.82024e+04   -7.30534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07871e+04   -5.86496e+06    1.18087e+06   -4.68408e+06   -4.17854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12474e+02   -2.11406e+02   -6.67279e+01    5.33732e-06

           Step           Time
       28170000    56340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19833e+04    5.95234e+04    4.10355e+04    3.74822e+03   -9.64544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82235e+04    3.78327e+05    9.44864e+05   -5.82461e+04   -7.29953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11875e+04   -5.85853e+06    1.18088e+06   -4.67765e+06   -4.17845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12476e+02   -2.11723e+02    1.39202e+01    5.38638e-06

           Step           Time
       28175000    56350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15006e+04    5.97878e+04    4.12228e+04    3.55339e+03   -9.34750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82262e+04    3.78214e+05    9.45824e+05   -5.81940e+04   -7.30502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12771e+04   -5.86295e+06    1.18267e+06   -4.68028e+06   -4.17837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.11345e+02   -1.40181e+01    5.34527e-06

           Step           Time
       28180000    56360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12846e+04    6.03311e+04    4.12700e+04    3.71532e+03   -9.49559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84472e+04    3.78099e+05    9.48482e+05   -5.81848e+04   -7.30942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12004e+04   -5.86427e+06    1.18177e+06   -4.68250e+06   -4.17813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12711e+02   -2.11278e+02    3.54264e+01    5.42609e-06

           Step           Time
       28185000    56370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22813e+04    5.95298e+04    4.10929e+04    3.74115e+03   -9.46438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80778e+04    3.78198e+05    9.44046e+05   -5.81234e+04   -7.30016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09294e+04   -5.85986e+06    1.18053e+06   -4.67933e+06   -4.17816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12383e+02   -2.10833e+02   -7.21495e+01    5.37919e-06

           Step           Time
       28190000    56380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18087e+04    5.98738e+04    4.11987e+04    3.58444e+03   -9.37147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82473e+04    3.77735e+05    9.52952e+05   -5.81665e+04   -7.31315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07515e+04   -5.86453e+06    1.18464e+06   -4.67990e+06   -4.17807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13470e+02   -2.11145e+02    5.16936e+01    5.31616e-06

           Step           Time
       28195000    56390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20581e+04    5.99780e+04    4.09243e+04    3.79682e+03   -9.38105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81324e+04    3.77249e+05    9.50516e+05   -5.80884e+04   -7.30602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11183e+04   -5.85971e+06    1.18505e+06   -4.67466e+06   -4.17797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13579e+02   -2.10579e+02    2.59485e+00    5.42050e-06

           Step           Time
       28200000    56400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14020e+04    6.00038e+04    4.11185e+04    3.84091e+03   -9.27145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86949e+04    3.77916e+05    9.47773e+05   -5.82618e+04   -7.30469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10026e+04   -5.86047e+06    1.18665e+06   -4.67382e+06   -4.17791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14002e+02   -2.11837e+02    4.31040e+01    5.37138e-06

           Step           Time
       28205000    56410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14105e+04    6.00104e+04    4.07215e+04    3.54135e+03   -9.43102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80824e+04    3.77861e+05    9.49353e+05   -5.82405e+04   -7.30825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08436e+04   -5.86410e+06    1.18042e+06   -4.68368e+06   -4.17782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12354e+02   -2.11682e+02    3.27878e+01    5.37514e-06

           Step           Time
       28210000    56420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16366e+04    5.98535e+04    4.11317e+04    3.59433e+03   -9.48617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82647e+04    3.77348e+05    9.49763e+05   -5.82141e+04   -7.31095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13774e+04   -5.86568e+06    1.18161e+06   -4.68407e+06   -4.17768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.11491e+02    2.08185e+01    5.38275e-06

           Step           Time
       28215000    56430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13806e+04    6.03649e+04    4.08542e+04    3.45106e+03   -9.49696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81041e+04    3.77740e+05    9.46170e+05   -5.82599e+04   -7.30978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10718e+04   -5.86840e+06    1.18065e+06   -4.68775e+06   -4.17762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12414e+02   -2.11823e+02   -4.72189e+01    5.40224e-06

           Step           Time
       28220000    56440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13187e+04    5.98249e+04    4.10750e+04    3.67125e+03   -9.50713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82488e+04    3.77565e+05    9.51116e+05   -5.82272e+04   -7.31209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09453e+04   -5.86606e+06    1.18296e+06   -4.68311e+06   -4.17747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.11586e+02    2.48299e+01    5.49243e-06

           Step           Time
       28225000    56450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18130e+04    5.96732e+04    4.11167e+04    3.82630e+03   -9.60305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83184e+04    3.78281e+05    9.45830e+05   -5.81044e+04   -7.30178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09165e+04   -5.85971e+06    1.18332e+06   -4.67639e+06   -4.17742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13122e+02   -2.10695e+02    3.71075e+00    5.43070e-06

           Step           Time
       28230000    56460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20331e+04    5.96684e+04    4.14121e+04    3.83384e+03   -9.37889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84460e+04    3.78270e+05    9.48712e+05   -5.82287e+04   -7.30723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09518e+04   -5.86151e+06    1.18569e+06   -4.67582e+06   -4.17727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13749e+02   -2.11597e+02    2.29000e+01    5.42398e-06

           Step           Time
       28235000    56470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16384e+04    6.02607e+04    4.09681e+04    3.71066e+03   -9.54273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82263e+04    3.77669e+05    9.47611e+05   -5.81455e+04   -7.30182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10857e+04   -5.85834e+06    1.18214e+06   -4.67620e+06   -4.17722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12810e+02   -2.10993e+02    1.81033e+01    5.37043e-06

           Step           Time
       28240000    56480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19062e+04    5.96483e+04    4.07957e+04    3.60010e+03   -9.30526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83137e+04    3.77721e+05    9.47805e+05   -5.81970e+04   -7.30506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10500e+04   -5.86173e+06    1.18032e+06   -4.68141e+06   -4.17708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12327e+02   -2.11367e+02    1.49821e+01    5.39198e-06

           Step           Time
       28245000    56490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13069e+04    5.95567e+04    4.13859e+04    3.72757e+03   -9.53000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81101e+04    3.77873e+05    9.46717e+05   -5.81330e+04   -7.30498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10320e+04   -5.86293e+06    1.17882e+06   -4.68412e+06   -4.17695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11930e+02   -2.10902e+02   -5.00792e+01    5.36512e-06

           Step           Time
       28250000    56500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16559e+04    5.90623e+04    4.10762e+04    3.61962e+03   -9.51633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84408e+04    3.77827e+05    9.44928e+05   -5.81316e+04   -7.29957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10161e+04   -5.85959e+06    1.18157e+06   -4.67802e+06   -4.17700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12659e+02   -2.10892e+02   -1.25331e+01    5.42133e-06

           Step           Time
       28255000    56510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19399e+04    5.97483e+04    4.12242e+04    3.62054e+03   -9.53401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82944e+04    3.77544e+05    9.47490e+05   -5.81286e+04   -7.30573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09508e+04   -5.86258e+06    1.18219e+06   -4.68038e+06   -4.17686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.10871e+02   -4.56866e+01    5.43908e-06

           Step           Time
       28260000    56520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16913e+04    6.01271e+04    4.10717e+04    3.86892e+03   -9.36608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81097e+04    3.77608e+05    9.52500e+05   -5.81713e+04   -7.31487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10357e+04   -5.86639e+06    1.18551e+06   -4.68088e+06   -4.17679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13702e+02   -2.11180e+02    2.04267e+01    5.42021e-06

           Step           Time
       28265000    56530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13459e+04    5.99904e+04    4.08992e+04    3.61088e+03   -9.48556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81711e+04    3.77448e+05    9.46734e+05   -5.81601e+04   -7.30422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09537e+04   -5.86271e+06    1.17975e+06   -4.68296e+06   -4.17669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12177e+02   -2.11099e+02   -2.53384e+01    5.37786e-06

           Step           Time
       28270000    56540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16596e+04    6.01292e+04    4.09120e+04    3.57479e+03   -9.62849e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83885e+04    3.77413e+05    9.46456e+05   -5.81856e+04   -7.30394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10884e+04   -5.86213e+06    1.18006e+06   -4.68207e+06   -4.17647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12260e+02   -2.11284e+02   -6.63095e+00    5.35095e-06

           Step           Time
       28275000    56550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17621e+04    5.98775e+04    4.10637e+04    3.62491e+03   -9.49819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82230e+04    3.77554e+05    9.45154e+05   -5.81871e+04   -7.30362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09901e+04   -5.86306e+06    1.18527e+06   -4.67779e+06   -4.17647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13638e+02   -2.11295e+02   -8.59991e+00    5.36609e-06

Writing checkpoint, step 28278500 at Wed Sep 11 19:20:33 2024


           Step           Time
       28280000    56560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17028e+04    6.02001e+04    4.10338e+04    3.70460e+03   -9.50098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83665e+04    3.77081e+05    9.44012e+05   -5.80761e+04   -7.29821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11503e+04   -5.85853e+06    1.18262e+06   -4.67592e+06   -4.17638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12935e+02   -2.10490e+02   -5.37157e+01    5.40308e-06

           Step           Time
       28285000    56570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16216e+04    6.05634e+04    4.10127e+04    3.73928e+03   -9.65102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82533e+04    3.76570e+05    9.45229e+05   -5.81369e+04   -7.29946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09764e+04   -5.85928e+06    1.18673e+06   -4.67255e+06   -4.17635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14023e+02   -2.10931e+02   -1.89336e+01    5.43224e-06

           Step           Time
       28290000    56580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17232e+04    5.98197e+04    4.10780e+04    3.67508e+03   -9.44858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81435e+04    3.77348e+05    9.44026e+05   -5.81039e+04   -7.30033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09487e+04   -5.86112e+06    1.17886e+06   -4.68226e+06   -4.17616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11940e+02   -2.10692e+02   -8.39160e+01    5.40489e-06

           Step           Time
       28295000    56590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16151e+04    6.01795e+04    4.08851e+04    3.70983e+03   -9.35114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82738e+04    3.76993e+05    9.48297e+05   -5.81938e+04   -7.30313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09095e+04   -5.85981e+06    1.18376e+06   -4.67605e+06   -4.17607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.11343e+02    3.31421e+01    5.28145e-06

           Step           Time
       28300000    56600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14965e+04    6.04677e+04    4.10844e+04    3.64636e+03   -9.46618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81399e+04    3.76505e+05    9.45955e+05   -5.81031e+04   -7.29767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07627e+04   -5.85718e+06    1.18169e+06   -4.67550e+06   -4.17600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12689e+02   -2.10686e+02    8.38371e+00    5.37387e-06

           Step           Time
       28305000    56610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16138e+04    5.94745e+04    4.11454e+04    3.80428e+03   -9.32373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84780e+04    3.77570e+05    9.45394e+05   -5.81646e+04   -7.30658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14516e+04   -5.86514e+06    1.18363e+06   -4.68150e+06   -4.17595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13204e+02   -2.11132e+02   -5.09178e+01    5.40318e-06

           Step           Time
       28310000    56620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13284e+04    5.96528e+04    4.09690e+04    3.61338e+03   -9.64221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85503e+04    3.77109e+05    9.49296e+05   -5.81300e+04   -7.30526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09609e+04   -5.86155e+06    1.18244e+06   -4.67911e+06   -4.17589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12889e+02   -2.10881e+02    4.84940e+01    5.39140e-06

           Step           Time
       28315000    56630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14877e+04    6.01145e+04    4.12628e+04    3.55138e+03   -9.53861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84379e+04    3.76872e+05    9.48402e+05   -5.82073e+04   -7.30517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12052e+04   -5.86158e+06    1.18047e+06   -4.68112e+06   -4.17574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12367e+02   -2.11441e+02    4.00873e+01    5.37723e-06

           Step           Time
       28320000    56640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17001e+04    6.04971e+04    4.11772e+04    3.63291e+03   -9.47685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80374e+04    3.76516e+05    9.42821e+05   -5.80945e+04   -7.29705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10402e+04   -5.85920e+06    1.18589e+06   -4.67331e+06   -4.17574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13802e+02   -2.10624e+02   -8.85422e+01    5.40809e-06

           Step           Time
       28325000    56650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18583e+04    5.99793e+04    4.12342e+04    3.56147e+03   -9.62265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83021e+04    3.77339e+05    9.43470e+05   -5.82237e+04   -7.29584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14871e+04   -5.85645e+06    1.18178e+06   -4.67467e+06   -4.17563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12713e+02   -2.11560e+02   -2.26096e+00    5.41287e-06

           Step           Time
       28330000    56660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16989e+04    5.99451e+04    4.08866e+04    3.66286e+03   -9.50185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83483e+04    3.77312e+05    9.46795e+05   -5.81267e+04   -7.30360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09935e+04   -5.86158e+06    1.18268e+06   -4.67890e+06   -4.17548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12953e+02   -2.10857e+02   -5.34524e+01    5.32397e-06

           Step           Time
       28335000    56670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16735e+04    6.02384e+04    4.12996e+04    3.66360e+03   -9.49504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84513e+04    3.77776e+05    9.45750e+05   -5.82158e+04   -7.30335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10084e+04   -5.86120e+06    1.18189e+06   -4.67932e+06   -4.17533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12742e+02   -2.11503e+02   -2.61705e+01    5.37450e-06

           Step           Time
       28340000    56680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16534e+04    6.00260e+04    4.11077e+04    3.65827e+03   -9.58348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83955e+04    3.77624e+05    9.49561e+05   -5.81350e+04   -7.30338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10257e+04   -5.85805e+06    1.18333e+06   -4.67472e+06   -4.17530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.10917e+02    3.30617e+01    5.39374e-06

           Step           Time
       28345000    56690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15402e+04    5.98734e+04    4.07428e+04    3.67224e+03   -9.50529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84509e+04    3.76985e+05    9.46738e+05   -5.81234e+04   -7.30485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10947e+04   -5.86338e+06    1.18316e+06   -4.68022e+06   -4.17518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13079e+02   -2.10833e+02   -1.46277e+01    5.50543e-06

           Step           Time
       28350000    56700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19545e+04    5.96166e+04    4.10011e+04    3.65088e+03   -9.43914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82148e+04    3.76784e+05    9.50976e+05   -5.81169e+04   -7.30577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11315e+04   -5.86000e+06    1.18126e+06   -4.67874e+06   -4.17506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12575e+02   -2.10786e+02    2.97818e+01    5.40455e-06

           Step           Time
       28355000    56710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18682e+04    6.02512e+04    4.08910e+04    3.67349e+03   -9.48160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81357e+04    3.77573e+05    9.44504e+05   -5.81222e+04   -7.29765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11674e+04   -5.85719e+06    1.18402e+06   -4.67317e+06   -4.17504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13306e+02   -2.10824e+02   -1.46962e+01    5.48741e-06

           Step           Time
       28360000    56720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13736e+04    6.01514e+04    4.07633e+04    3.73097e+03   -9.50807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84770e+04    3.77834e+05    9.49328e+05   -5.81240e+04   -7.30793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06956e+04   -5.86321e+06    1.18349e+06   -4.67972e+06   -4.17495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.10838e+02    1.26727e+01    5.42971e-06

           Step           Time
       28365000    56730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17715e+04    5.91824e+04    4.07520e+04    3.69974e+03   -9.27813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83682e+04    3.78012e+05    9.48505e+05   -5.81411e+04   -7.30701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12534e+04   -5.86288e+06    1.18316e+06   -4.67972e+06   -4.17488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13080e+02   -2.10961e+02    2.55480e+01    5.49072e-06

           Step           Time
       28370000    56740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13960e+04    5.98044e+04    4.08329e+04    3.64055e+03   -9.28588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82449e+04    3.77641e+05    9.52029e+05   -5.81210e+04   -7.30804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11928e+04   -5.86067e+06    1.18057e+06   -4.68010e+06   -4.17482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12394e+02   -2.10816e+02    4.51959e+01    5.35129e-06

           Step           Time
       28375000    56750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15210e+04    6.01911e+04    4.10511e+04    3.72923e+03   -9.29769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84230e+04    3.77793e+05    9.44501e+05   -5.81870e+04   -7.29990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11269e+04   -5.85904e+06    1.18129e+06   -4.67776e+06   -4.17471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12583e+02   -2.11294e+02    2.20643e+01    5.42762e-06

           Step           Time
       28380000    56760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16916e+04    5.93895e+04    4.09156e+04    3.53232e+03   -9.41379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83811e+04    3.77267e+05    9.51755e+05   -5.82056e+04   -7.30964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13247e+04   -5.86301e+06    1.18294e+06   -4.68007e+06   -4.17462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.11429e+02    8.47127e+01    5.45570e-06

           Step           Time
       28385000    56770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16422e+04    5.98027e+04    4.10049e+04    3.66025e+03   -9.39945e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82470e+04    3.77096e+05    9.49039e+05   -5.81448e+04   -7.30425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09812e+04   -5.86032e+06    1.17950e+06   -4.68082e+06   -4.17456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12112e+02   -2.10988e+02    9.58165e+00    5.38851e-06

           Step           Time
       28390000    56780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20725e+04    6.01576e+04    4.07262e+04    3.72440e+03   -9.36846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81003e+04    3.76621e+05    9.48686e+05   -5.81701e+04   -7.30524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11201e+04   -5.86157e+06    1.18302e+06   -4.67855e+06   -4.17449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13043e+02   -2.11171e+02   -5.00112e+00    5.45725e-06

           Step           Time
       28395000    56790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23350e+04    6.04702e+04    4.11247e+04    3.65925e+03   -9.50671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80664e+04    3.76112e+05    9.46851e+05   -5.82276e+04   -7.30160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07688e+04   -5.85994e+06    1.18259e+06   -4.67736e+06   -4.17426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.11589e+02   -3.22018e+00    5.40427e-06

           Step           Time
       28400000    56800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16569e+04    5.92849e+04    4.11372e+04    3.51554e+03   -9.56759e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82473e+04    3.78085e+05    9.50902e+05   -5.82018e+04   -7.31005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09758e+04   -5.86401e+06    1.17944e+06   -4.68457e+06   -4.17418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12096e+02   -2.11401e+02    4.12047e+01    5.39047e-06

           Step           Time
       28405000    56810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20873e+04    5.95474e+04    4.14901e+04    3.73164e+03   -9.46175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82056e+04    3.76979e+05    9.45562e+05   -5.82107e+04   -7.29870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10129e+04   -5.85776e+06    1.18294e+06   -4.67482e+06   -4.17409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.11466e+02    7.48412e+00    5.35852e-06

           Step           Time
       28410000    56820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10764e+04    5.95881e+04    4.11534e+04    3.72441e+03   -9.36492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82804e+04    3.77909e+05    9.50067e+05   -5.81041e+04   -7.30696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11454e+04   -5.86149e+06    1.18256e+06   -4.67893e+06   -4.17409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.10693e+02    4.00301e+01    5.36173e-06

           Step           Time
       28415000    56830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19501e+04    6.05054e+04    4.10453e+04    3.62878e+03   -9.63407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81408e+04    3.76416e+05    9.48379e+05   -5.81577e+04   -7.30504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10468e+04   -5.86172e+06    1.18410e+06   -4.67761e+06   -4.17396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13329e+02   -2.11081e+02    5.36504e-01    5.41330e-06

           Step           Time
       28420000    56840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18271e+04    5.97391e+04    4.12220e+04    3.83446e+03   -9.49604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80070e+04    3.77177e+05    9.46753e+05   -5.80699e+04   -7.30036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14924e+04   -5.85787e+06    1.18144e+06   -4.67643e+06   -4.17385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12625e+02   -2.10446e+02   -2.43668e+01    5.47277e-06

           Step           Time
       28425000    56850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16614e+04    5.98056e+04    4.11616e+04    3.67003e+03   -9.62364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83349e+04    3.76754e+05    9.43098e+05   -5.81983e+04   -7.29727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11128e+04   -5.85949e+06    1.18341e+06   -4.67608e+06   -4.17385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13146e+02   -2.11376e+02   -3.98756e+01    5.47922e-06

           Step           Time
       28430000    56860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17142e+04    6.05430e+04    4.09736e+04    3.75792e+03   -9.53228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80818e+04    3.77071e+05    9.45418e+05   -5.81889e+04   -7.30653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10421e+04   -5.86565e+06    1.18264e+06   -4.68301e+06   -4.17367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.11308e+02   -6.80064e+01    5.40541e-06

           Step           Time
       28435000    56870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16316e+04    6.01560e+04    4.11118e+04    3.69580e+03   -9.48091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82971e+04    3.76908e+05    9.51063e+05   -5.81557e+04   -7.30836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10810e+04   -5.86205e+06    1.18137e+06   -4.68068e+06   -4.17354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12605e+02   -2.11067e+02    4.61014e+01    5.40897e-06

           Step           Time
       28440000    56880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18956e+04    6.05009e+04    4.08670e+04    3.59080e+03   -9.59049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80507e+04    3.76366e+05    9.46844e+05   -5.81042e+04   -7.30257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11276e+04   -5.86103e+06    1.18228e+06   -4.67874e+06   -4.17348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.10694e+02   -3.85073e+01    5.36534e-06

           Step           Time
       28445000    56890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17128e+04    5.97342e+04    4.09535e+04    3.78901e+03   -9.58429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83234e+04    3.77720e+05    9.45449e+05   -5.81751e+04   -7.30402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08642e+04   -5.86323e+06    1.18455e+06   -4.67868e+06   -4.17338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13447e+02   -2.11208e+02   -3.32758e+01    5.46789e-06

Writing checkpoint, step 28446900 at Wed Sep 11 19:35:34 2024


           Step           Time
       28450000    56900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16233e+04    5.94932e+04    4.08149e+04    3.52093e+03   -9.64928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83055e+04    3.77329e+05    9.50638e+05   -5.81530e+04   -7.31047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10246e+04   -5.86552e+06    1.18237e+06   -4.68315e+06   -4.17336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12871e+02   -2.11047e+02    2.04461e+01    5.41406e-06

           Step           Time
       28455000    56910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14940e+04    6.06145e+04    4.09418e+04    3.71069e+03   -9.33694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81563e+04    3.77204e+05    9.43325e+05   -5.81026e+04   -7.29623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10753e+04   -5.85715e+06    1.18352e+06   -4.67363e+06   -4.17323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.10682e+02   -5.07767e+01    5.33327e-06

           Step           Time
       28460000    56920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16111e+04    6.05450e+04    4.11153e+04    3.62992e+03   -9.54854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83039e+04    3.76555e+05    9.46238e+05   -5.81200e+04   -7.30045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10059e+04   -5.85911e+06    1.17919e+06   -4.67992e+06   -4.17317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12030e+02   -2.10808e+02   -2.00899e+01    5.45234e-06

           Step           Time
       28465000    56930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17277e+04    6.06270e+04    4.12104e+04    3.62791e+03   -9.55917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85060e+04    3.76400e+05    9.45372e+05   -5.80866e+04   -7.30022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09620e+04   -5.85944e+06    1.18694e+06   -4.67250e+06   -4.17312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14079e+02   -2.10566e+02   -1.54743e+01    5.43830e-06

           Step           Time
       28470000    56940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15165e+04    6.00074e+04    4.10852e+04    3.60630e+03   -9.46072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82459e+04    3.78081e+05    9.50397e+05   -5.81272e+04   -7.30453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12571e+04   -5.85792e+06    1.18199e+06   -4.67594e+06   -4.17300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12769e+02   -2.10861e+02    4.06563e+01    5.36472e-06

           Step           Time
       28475000    56950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18029e+04    6.04497e+04    4.08281e+04    3.63811e+03   -9.38093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81095e+04    3.77192e+05    9.49905e+05   -5.81518e+04   -7.30782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14086e+04   -5.86202e+06    1.18660e+06   -4.67542e+06   -4.17283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13989e+02   -2.11039e+02    2.61349e+01    5.47342e-06

           Step           Time
       28480000    56960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14704e+04    6.02216e+04    4.12275e+04    3.71587e+03   -9.56927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81440e+04    3.77178e+05    9.46315e+05   -5.81910e+04   -7.30197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11306e+04   -5.86033e+06    1.17988e+06   -4.68045e+06   -4.17278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12211e+02   -2.11323e+02    4.41857e+00    5.44579e-06

           Step           Time
       28485000    56970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13426e+04    5.96914e+04    4.10621e+04    3.59432e+03   -9.39138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82024e+04    3.76908e+05    9.47244e+05   -5.81875e+04   -7.30414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11085e+04   -5.86256e+06    1.17974e+06   -4.68282e+06   -4.17268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12174e+02   -2.11297e+02   -8.29054e+00    5.61522e-06

           Step           Time
       28490000    56980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09312e+04    6.04231e+04    4.07852e+04    3.64301e+03   -9.35961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84148e+04    3.78425e+05    9.46546e+05   -5.81095e+04   -7.30434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08324e+04   -5.86181e+06    1.18305e+06   -4.67876e+06   -4.17260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.10732e+02    1.85418e+00    5.48762e-06

           Step           Time
       28495000    56990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16795e+04    5.98944e+04    4.09682e+04    3.74941e+03   -9.62234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82183e+04    3.77147e+05    9.45320e+05   -5.80837e+04   -7.30282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09125e+04   -5.86264e+06    1.18096e+06   -4.68168e+06   -4.17253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12498e+02   -2.10546e+02   -5.21895e+01    5.45033e-06

           Step           Time
       28500000    57000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16793e+04    5.99751e+04    4.11320e+04    3.55717e+03   -9.56472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85126e+04    3.77092e+05    9.46791e+05   -5.81407e+04   -7.30233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11285e+04   -5.86017e+06    1.18116e+06   -4.67901e+06   -4.17235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12549e+02   -2.10958e+02   -1.08257e+01    5.42321e-06

           Step           Time
       28505000    57010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19175e+04    5.96570e+04    4.13849e+04    3.69540e+03   -9.64680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82342e+04    3.76988e+05    9.42390e+05   -5.81518e+04   -7.29689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10424e+04   -5.85938e+06    1.18137e+06   -4.67800e+06   -4.17234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12606e+02   -2.11038e+02   -5.05898e+01    5.50648e-06

           Step           Time
       28510000    57020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15265e+04    5.99187e+04    4.10274e+04    3.78758e+03   -9.41840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80917e+04    3.76684e+05    9.50222e+05   -5.81707e+04   -7.30744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11468e+04   -5.86263e+06    1.17708e+06   -4.68554e+06   -4.17217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11471e+02   -2.11176e+02    2.14257e+00    5.36637e-06

           Step           Time
       28515000    57030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17644e+04    5.97930e+04    4.10549e+04    3.69784e+03   -9.61525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83510e+04    3.77401e+05    9.47122e+05   -5.81358e+04   -7.30226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13748e+04   -5.85945e+06    1.18501e+06   -4.67444e+06   -4.17216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13569e+02   -2.10923e+02    8.59906e+00    5.50995e-06

           Step           Time
       28520000    57040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17531e+04    6.02916e+04    4.08681e+04    3.62761e+03   -9.38893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83265e+04    3.77682e+05    9.44398e+05   -5.81034e+04   -7.29658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12386e+04   -5.85589e+06    1.18362e+06   -4.67227e+06   -4.17203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13201e+02   -2.10688e+02   -2.23027e+01    5.39101e-06

           Step           Time
       28525000    57050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19072e+04    5.97641e+04    4.12390e+04    3.68729e+03   -9.54871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83963e+04    3.77011e+05    9.45336e+05   -5.82076e+04   -7.30254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13104e+04   -5.86165e+06    1.18330e+06   -4.67835e+06   -4.17191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13116e+02   -2.11444e+02   -2.82051e+01    5.40666e-06

           Step           Time
       28530000    57060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17323e+04    6.00652e+04    4.10629e+04    3.61125e+03   -9.24495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81650e+04    3.77880e+05    9.47189e+05   -5.82349e+04   -7.30223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09568e+04   -5.85905e+06    1.17974e+06   -4.67930e+06   -4.17178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12175e+02   -2.11642e+02    5.25524e+01    5.42964e-06

           Step           Time
       28535000    57070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14379e+04    5.96894e+04    4.07823e+04    3.53124e+03   -9.42981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83982e+04    3.77085e+05    9.42629e+05   -5.81422e+04   -7.29787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13803e+04   -5.86051e+06    1.18192e+06   -4.67859e+06   -4.17181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12751e+02   -2.10969e+02   -2.55551e+01    5.36505e-06

           Step           Time
       28540000    57080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18827e+04    6.00924e+04    4.10655e+04    3.49656e+03   -9.33929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81093e+04    3.77267e+05    9.45990e+05   -5.81737e+04   -7.30160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08746e+04   -5.86034e+06    1.18269e+06   -4.67765e+06   -4.17162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.11198e+02   -5.05902e+01    5.36929e-06

           Step           Time
       28545000    57090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16998e+04    6.03211e+04    4.11015e+04    3.72132e+03   -9.30378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82824e+04    3.77096e+05    9.51183e+05   -5.81785e+04   -7.31200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12523e+04   -5.86483e+06    1.18196e+06   -4.68286e+06   -4.17144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12762e+02   -2.11232e+02    3.24205e+01    5.49413e-06

           Step           Time
       28550000    57100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16797e+04    5.99278e+04    4.07997e+04    3.75559e+03   -9.42914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83971e+04    3.77061e+05    9.45655e+05   -5.80314e+04   -7.30030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08572e+04   -5.85962e+06    1.18058e+06   -4.67905e+06   -4.17141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.10167e+02   -4.72758e+01    5.61578e-06

           Step           Time
       28555000    57110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15082e+04    6.00231e+04    4.11983e+04    3.71481e+03   -9.58417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83059e+04    3.78150e+05    9.52840e+05   -5.82113e+04   -7.31025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12962e+04   -5.86101e+06    1.18160e+06   -4.67940e+06   -4.17130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.11470e+02    1.49167e+02    5.54970e-06

           Step           Time
       28560000    57120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17525e+04    5.95439e+04    4.13753e+04    3.57804e+03   -9.53809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85478e+04    3.77856e+05    9.47954e+05   -5.82033e+04   -7.30692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12089e+04   -5.86285e+06    1.18521e+06   -4.67763e+06   -4.17129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13622e+02   -2.11412e+02    3.69046e+01    5.41140e-06

           Step           Time
       28565000    57130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18553e+04    5.97667e+04    4.08383e+04    3.65279e+03   -9.37182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80283e+04    3.77443e+05    9.50984e+05   -5.81066e+04   -7.30640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13190e+04   -5.86000e+06    1.18160e+06   -4.67839e+06   -4.17115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12667e+02   -2.10711e+02   -7.93443e+00    5.35690e-06

           Step           Time
       28570000    57140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18561e+04    6.03639e+04    4.11895e+04    3.71491e+03   -9.55337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83034e+04    3.76910e+05    9.49381e+05   -5.82312e+04   -7.30756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09201e+04   -5.86270e+06    1.18636e+06   -4.67635e+06   -4.17097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13925e+02   -2.11615e+02    4.25750e+01    5.51038e-06

           Step           Time
       28575000    57150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14713e+04    6.04024e+04    4.09475e+04    3.62836e+03   -9.36381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85000e+04    3.76710e+05    9.51264e+05   -5.82297e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12053e+04   -5.86120e+06    1.18164e+06   -4.67956e+06   -4.17090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.11604e+02    9.26801e+01    5.45060e-06

           Step           Time
       28580000    57160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14776e+04    6.01724e+04    4.10480e+04    3.71898e+03   -9.49229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83245e+04    3.77891e+05    9.49460e+05   -5.80984e+04   -7.30577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10025e+04   -5.86027e+06    1.18275e+06   -4.67751e+06   -4.17084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.10652e+02    3.62662e-01    5.44562e-06

           Step           Time
       28585000    57170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16097e+04    5.97234e+04    4.12295e+04    3.53302e+03   -9.43808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81170e+04    3.77983e+05    9.45920e+05   -5.81387e+04   -7.30526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06330e+04   -5.86408e+06    1.18096e+06   -4.68313e+06   -4.17078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.10944e+02   -8.14590e+00    5.41571e-06

           Step           Time
       28590000    57180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13907e+04    5.99453e+04    4.10242e+04    3.75415e+03   -9.45208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82877e+04    3.78078e+05    9.49469e+05   -5.81531e+04   -7.30847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14286e+04   -5.86269e+06    1.18193e+06   -4.68076e+06   -4.17063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12754e+02   -2.11048e+02    3.57754e+01    5.51652e-06

           Step           Time
       28595000    57190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17402e+04    6.00631e+04    4.09413e+04    3.74947e+03   -9.48960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82397e+04    3.76986e+05    9.47395e+05   -5.81520e+04   -7.30765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10172e+04   -5.86516e+06    1.18498e+06   -4.68019e+06   -4.17059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13559e+02   -2.11040e+02   -3.75891e+01    5.46892e-06

           Step           Time
       28600000    57200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17755e+04    5.97722e+04    4.14909e+04    3.80474e+03   -9.43920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82401e+04    3.76398e+05    9.49904e+05   -5.81451e+04   -7.30666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12420e+04   -5.86161e+06    1.18275e+06   -4.67886e+06   -4.17050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.10990e+02    1.35612e+01    5.54648e-06

           Step           Time
       28605000    57210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15690e+04    5.92217e+04    4.11432e+04    3.65173e+03   -9.30281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81886e+04    3.77338e+05    9.52749e+05   -5.81945e+04   -7.31073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11131e+04   -5.86326e+06    1.18228e+06   -4.68098e+06   -4.17036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.11349e+02    5.29452e+01    5.48561e-06

           Step           Time
       28610000    57220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13600e+04    6.03576e+04    4.11166e+04    3.53025e+03   -9.55402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82571e+04    3.77043e+05    9.45646e+05   -5.80882e+04   -7.29796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11000e+04   -5.85719e+06    1.18382e+06   -4.67336e+06   -4.17029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13255e+02   -2.10578e+02   -3.29894e+01    5.47151e-06

           Step           Time
       28615000    57230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12864e+04    5.97635e+04    4.10228e+04    3.55523e+03   -9.33446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84410e+04    3.77704e+05    9.49781e+05   -5.81964e+04   -7.30867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09948e+04   -5.86366e+06    1.18155e+06   -4.68211e+06   -4.17026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12653e+02   -2.11362e+02    4.88253e+01    5.40762e-06

Writing checkpoint, step 28615400 at Wed Sep 11 19:50:34 2024


           Step           Time
       28620000    57240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13383e+04    5.98243e+04    4.09505e+04    3.74106e+03   -9.42610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80965e+04    3.78042e+05    9.48736e+05   -5.80763e+04   -7.31036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09241e+04   -5.86621e+06    1.18454e+06   -4.68167e+06   -4.17025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.10492e+02   -4.52740e+01    5.43753e-06

           Step           Time
       28625000    57250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11928e+04    5.99597e+04    4.10929e+04    3.62984e+03   -9.46193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81449e+04    3.77567e+05    9.46491e+05   -5.81903e+04   -7.30534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11311e+04   -5.86379e+06    1.18207e+06   -4.68171e+06   -4.17013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12791e+02   -2.11318e+02   -2.46347e+01    5.43773e-06

           Step           Time
       28630000    57260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19480e+04    5.96404e+04    4.10114e+04    3.72251e+03   -9.34707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83850e+04    3.77234e+05    9.44672e+05   -5.82057e+04   -7.29965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11314e+04   -5.85946e+06    1.18844e+06   -4.67102e+06   -4.17005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14475e+02   -2.11430e+02    1.89988e+00    5.40895e-06

           Step           Time
       28635000    57270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14047e+04    5.94537e+04    4.12030e+04    3.79456e+03   -9.42140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83393e+04    3.78155e+05    9.44039e+05   -5.81761e+04   -7.29907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10335e+04   -5.85925e+06    1.18178e+06   -4.67747e+06   -4.16995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12714e+02   -2.11215e+02   -6.71600e-02    5.56887e-06

           Step           Time
       28640000    57280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14213e+04    5.94927e+04    4.14518e+04    3.62075e+03   -9.54300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85224e+04    3.77274e+05    9.43392e+05   -5.81865e+04   -7.29949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09441e+04   -5.86110e+06    1.18537e+06   -4.67573e+06   -4.16988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13663e+02   -2.11290e+02   -3.69894e+01    5.45423e-06

           Step           Time
       28645000    57290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15904e+04    5.94441e+04    4.12014e+04    3.68190e+03   -9.46675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84559e+04    3.78076e+05    9.50435e+05   -5.80570e+04   -7.30890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12103e+04   -5.86233e+06    1.18398e+06   -4.67835e+06   -4.16969e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13297e+02   -2.10352e+02    2.31455e+01    5.48009e-06

           Step           Time
       28650000    57300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20149e+04    6.12964e+04    4.13790e+04    3.71014e+03   -9.53538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80041e+04    3.76682e+05    9.48415e+05   -5.82086e+04   -7.30488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12402e+04   -5.85988e+06    1.18527e+06   -4.67461e+06   -4.16952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13638e+02   -2.11451e+02    4.65824e+01    5.51355e-06

           Step           Time
       28655000    57310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15176e+04    6.00347e+04    4.09341e+04    3.83863e+03   -9.41690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81480e+04    3.77043e+05    9.48997e+05   -5.81075e+04   -7.30610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11417e+04   -5.86197e+06    1.18298e+06   -4.67899e+06   -4.16944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.10717e+02    1.46028e+01    5.42873e-06

           Step           Time
       28660000    57320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15818e+04    6.02322e+04    4.12420e+04    3.51783e+03   -9.43457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82715e+04    3.76934e+05    9.46028e+05   -5.81092e+04   -7.29996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12056e+04   -5.85849e+06    1.17914e+06   -4.67935e+06   -4.16935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12016e+02   -2.10730e+02   -1.31463e+01    5.53521e-06

           Step           Time
       28665000    57330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14276e+04    6.03320e+04    4.10931e+04    3.54930e+03   -9.52749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82133e+04    3.77366e+05    9.49684e+05   -5.81393e+04   -7.30523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11700e+04   -5.86006e+06    1.18482e+06   -4.67524e+06   -4.16933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13519e+02   -2.10948e+02    4.77719e+01    5.44810e-06

           Step           Time
       28670000    57340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12883e+04    6.00942e+04    4.08110e+04    3.64610e+03   -9.42301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81672e+04    3.76943e+05    9.47743e+05   -5.81416e+04   -7.30628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09479e+04   -5.86420e+06    1.18280e+06   -4.68140e+06   -4.16921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12983e+02   -2.10965e+02   -2.36762e+01    5.54571e-06

           Step           Time
       28675000    57350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14373e+04    5.96886e+04    4.08847e+04    3.73594e+03   -9.31925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83817e+04    3.77384e+05    9.45956e+05   -5.81101e+04   -7.30430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07238e+04   -5.86354e+06    1.17912e+06   -4.68442e+06   -4.16910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12009e+02   -2.10737e+02   -1.54893e+01    5.43459e-06

           Step           Time
       28680000    57360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16884e+04    5.96063e+04    4.10521e+04    3.71118e+03   -9.23128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83873e+04    3.77516e+05    9.47668e+05   -5.81518e+04   -7.30476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09639e+04   -5.86155e+06    1.17997e+06   -4.68159e+06   -4.16903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12234e+02   -2.11039e+02    4.00292e+01    5.49590e-06

           Step           Time
       28685000    57370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15346e+04    6.02483e+04    4.11802e+04    3.62865e+03   -9.24242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81856e+04    3.77847e+05    9.50229e+05   -5.81548e+04   -7.30882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09037e+04   -5.86246e+06    1.18117e+06   -4.68129e+06   -4.16886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12553e+02   -2.11061e+02    5.54966e+00    5.51776e-06

           Step           Time
       28690000    57380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12598e+04    6.02654e+04    4.11940e+04    3.71457e+03   -9.46033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83103e+04    3.77708e+05    9.45640e+05   -5.81244e+04   -7.30140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11928e+04   -5.85970e+06    1.18091e+06   -4.67878e+06   -4.16878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12484e+02   -2.10840e+02   -3.26032e+01    5.44379e-06

           Step           Time
       28695000    57390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16411e+04    5.97430e+04    4.10582e+04    3.63545e+03   -9.39370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83261e+04    3.77443e+05    9.46657e+05   -5.81690e+04   -7.30211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10139e+04   -5.86015e+06    1.18174e+06   -4.67841e+06   -4.16868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12705e+02   -2.11163e+02   -6.50669e-01    5.46086e-06

           Step           Time
       28700000    57400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19097e+04    6.00599e+04    4.12283e+04    3.62959e+03   -9.35994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83121e+04    3.78044e+05    9.48365e+05   -5.81761e+04   -7.30882e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07377e+04   -5.86407e+06    1.18449e+06   -4.67958e+06   -4.16852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.11215e+02   -1.21598e+00    5.50466e-06

           Step           Time
       28705000    57410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14119e+04    5.96379e+04    4.10996e+04    3.70316e+03   -9.30216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83180e+04    3.78340e+05    9.45010e+05   -5.82234e+04   -7.29946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06786e+04   -5.85879e+06    1.17988e+06   -4.67891e+06   -4.16854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12211e+02   -2.11558e+02    1.40945e+01    5.56468e-06

           Step           Time
       28710000    57420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17379e+04    6.06009e+04    4.12980e+04    3.72620e+03   -9.47981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80678e+04    3.77872e+05    9.49442e+05   -5.81179e+04   -7.30516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13173e+04   -5.85869e+06    1.18588e+06   -4.67281e+06   -4.16834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13799e+02   -2.10793e+02   -2.47496e+00    5.50596e-06

           Step           Time
       28715000    57430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13694e+04    6.06728e+04    4.15537e+04    3.63681e+03   -9.54367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82272e+04    3.77755e+05    9.42521e+05   -5.81673e+04   -7.29857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06825e+04   -5.85986e+06    1.18285e+06   -4.67702e+06   -4.16829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12996e+02   -2.11152e+02   -3.08892e+01    5.46680e-06

           Step           Time
       28720000    57440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18636e+04    6.00347e+04    4.08853e+04    3.65136e+03   -9.27185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82065e+04    3.78440e+05    9.47779e+05   -5.81593e+04   -7.30377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06489e+04   -5.85969e+06    1.18382e+06   -4.67588e+06   -4.16821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13253e+02   -2.11093e+02   -3.46427e+00    5.41443e-06

           Step           Time
       28725000    57450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18564e+04    5.98451e+04    4.12055e+04    3.61369e+03   -9.35695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83296e+04    3.78157e+05    9.46041e+05   -5.81496e+04   -7.29988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09194e+04   -5.85742e+06    1.18019e+06   -4.67723e+06   -4.16804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12292e+02   -2.11023e+02   -3.74444e+00    5.48071e-06

           Step           Time
       28730000    57460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13463e+04    6.03217e+04    4.10498e+04    3.65468e+03   -9.34252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84860e+04    3.77519e+05    9.52172e+05   -5.82041e+04   -7.31238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11876e+04   -5.86419e+06    1.18401e+06   -4.68018e+06   -4.16797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13304e+02   -2.11418e+02    8.12045e+01    5.59337e-06

           Step           Time
       28735000    57470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12386e+04    6.01171e+04    4.09362e+04    3.58308e+03   -9.37670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83704e+04    3.77606e+05    9.47048e+05   -5.81422e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08622e+04   -5.86308e+06    1.18272e+06   -4.68036e+06   -4.16790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12961e+02   -2.10969e+02   -2.22458e+00    5.44063e-06

           Step           Time
       28740000    57480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21258e+04    6.01727e+04    4.11637e+04    3.60452e+03   -9.30635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81348e+04    3.77752e+05    9.50733e+05   -5.81896e+04   -7.30931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08564e+04   -5.86226e+06    1.18237e+06   -4.67989e+06   -4.16777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12871e+02   -2.11313e+02    4.10696e+01    5.43707e-06

           Step           Time
       28745000    57490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17979e+04    5.98024e+04    4.13230e+04    3.81314e+03   -9.49468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82458e+04    3.77815e+05    9.48483e+05   -5.81854e+04   -7.30786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11477e+04   -5.86311e+06    1.18287e+06   -4.68024e+06   -4.16772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.11282e+02    1.53389e+00    5.41692e-06

           Step           Time
       28750000    57500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15349e+04    6.05311e+04    4.06979e+04    3.54697e+03   -9.37314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84839e+04    3.78075e+05    9.45734e+05   -5.81551e+04   -7.30560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08460e+04   -5.86368e+06    1.18288e+06   -4.68079e+06   -4.16767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13006e+02   -2.11062e+02   -1.39824e+01    5.55493e-06

           Step           Time
       28755000    57510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14033e+04    5.95299e+04    4.11136e+04    3.77994e+03   -9.15018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84215e+04    3.78458e+05    9.44011e+05   -5.81543e+04   -7.30076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14114e+04   -5.85994e+06    1.18175e+06   -4.67818e+06   -4.16757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12707e+02   -2.11057e+02   -4.76199e+01    5.50850e-06

           Step           Time
       28760000    57520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16385e+04    6.00209e+04    4.12237e+04    3.72916e+03   -9.44489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82429e+04    3.77493e+05    9.51120e+05   -5.82253e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09436e+04   -5.86007e+06    1.18368e+06   -4.67639e+06   -4.16748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13218e+02   -2.11572e+02    6.13521e+01    5.58722e-06

           Step           Time
       28765000    57530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18152e+04    6.01613e+04    4.13190e+04    3.64675e+03   -9.37558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83091e+04    3.77866e+05    9.45954e+05   -5.81168e+04   -7.30054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12457e+04   -5.85771e+06    1.18665e+06   -4.67107e+06   -4.16746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14002e+02   -2.10785e+02    1.30994e+01    5.62415e-06

           Step           Time
       28770000    57540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20190e+04    6.00785e+04    4.12028e+04    3.79041e+03   -9.47714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82998e+04    3.78676e+05    9.48616e+05   -5.82416e+04   -7.30982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08715e+04   -5.86399e+06    1.18510e+06   -4.67888e+06   -4.16730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13593e+02   -2.11691e+02    2.82903e+00    5.46623e-06

           Step           Time
       28775000    57550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13348e+04    5.93694e+04    4.10043e+04    3.67675e+03   -9.30868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84722e+04    3.77958e+05    9.46059e+05   -5.81549e+04   -7.30265e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12071e+04   -5.86103e+06    1.18280e+06   -4.67823e+06   -4.16724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.11061e+02   -7.28620e+00    5.55040e-06

           Step           Time
       28780000    57560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15582e+04    5.96120e+04    4.10636e+04    3.65278e+03   -9.27437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84146e+04    3.78589e+05    9.48421e+05   -5.81152e+04   -7.30657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10943e+04   -5.86155e+06    1.18026e+06   -4.68129e+06   -4.16722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12311e+02   -2.10774e+02   -2.92508e+00    5.49048e-06

Writing checkpoint, step 28783900 at Wed Sep 11 20:05:34 2024


           Step           Time
       28785000    57570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16313e+04    6.04593e+04    4.11861e+04    3.70622e+03   -9.39797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82494e+04    3.77218e+05    9.52007e+05   -5.81607e+04   -7.31023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11292e+04   -5.86220e+06    1.18333e+06   -4.67886e+06   -4.16709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.11103e+02    5.19325e+01    5.53674e-06

           Step           Time
       28790000    57580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17676e+04    6.01965e+04    4.10555e+04    3.71817e+03   -9.42019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82021e+04    3.77734e+05    9.52255e+05   -5.81727e+04   -7.31403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12018e+04   -5.86549e+06    1.18155e+06   -4.68394e+06   -4.16696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12653e+02   -2.11190e+02    2.93607e+01    5.56913e-06

           Step           Time
       28795000    57590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12717e+04    5.97373e+04    4.06940e+04    3.69241e+03   -9.46072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80914e+04    3.78213e+05    9.50595e+05   -5.82161e+04   -7.30687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13939e+04   -5.86086e+06    1.17735e+06   -4.68351e+06   -4.16683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11540e+02   -2.11505e+02    2.84935e+01    5.49562e-06

           Step           Time
       28800000    57600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13759e+04    6.04792e+04    4.11104e+04    3.79631e+03   -9.55818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82949e+04    3.78319e+05    9.47666e+05   -5.80996e+04   -7.30903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10550e+04   -5.86459e+06    1.18118e+06   -4.68341e+06   -4.16677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12556e+02   -2.10661e+02   -1.12284e+01    5.56059e-06

           Step           Time
       28805000    57610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16636e+04    6.03120e+04    4.11724e+04    3.74705e+03   -9.40061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81938e+04    3.78222e+05    9.46045e+05   -5.81372e+04   -7.29823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12638e+04   -5.85515e+06    1.17922e+06   -4.67593e+06   -4.16663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12037e+02   -2.10933e+02    1.94082e+01    5.51221e-06

           Step           Time
       28810000    57620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14982e+04    5.96514e+04    4.13378e+04    3.75633e+03   -9.57237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82417e+04    3.77775e+05    9.44823e+05   -5.81920e+04   -7.29879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10167e+04   -5.85846e+06    1.18021e+06   -4.67825e+06   -4.16656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12297e+02   -2.11330e+02   -1.60741e+01    5.56308e-06

           Step           Time
       28815000    57630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18639e+04    6.00268e+04    4.11325e+04    3.45014e+03   -9.55104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84567e+04    3.77722e+05    9.45643e+05   -5.82217e+04   -7.30448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10292e+04   -5.86293e+06    1.18264e+06   -4.68029e+06   -4.16643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.11545e+02    6.63309e+00    5.46508e-06

           Step           Time
       28820000    57640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17307e+04    5.95707e+04    4.08100e+04    3.54943e+03   -9.40170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82693e+04    3.77903e+05    9.45951e+05   -5.81459e+04   -7.30783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11937e+04   -5.86640e+06    1.18232e+06   -4.68409e+06   -4.16637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12856e+02   -2.10996e+02   -3.59285e+01    5.61396e-06

           Step           Time
       28825000    57650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18834e+04    5.95874e+04    4.09247e+04    3.66441e+03   -9.56029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82022e+04    3.77865e+05    9.47694e+05   -5.81774e+04   -7.30513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13127e+04   -5.86173e+06    1.18199e+06   -4.67975e+06   -4.16629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12769e+02   -2.11225e+02    1.26127e+01    5.51229e-06

           Step           Time
       28830000    57660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19159e+04    6.00062e+04    4.10828e+04    3.71029e+03   -9.51164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82374e+04    3.77465e+05    9.43762e+05   -5.80773e+04   -7.29940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13375e+04   -5.85948e+06    1.18184e+06   -4.67763e+06   -4.16618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12730e+02   -2.10499e+02   -7.20536e+01    5.54071e-06

           Step           Time
       28835000    57670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15328e+04    5.99028e+04    4.10260e+04    3.58135e+03   -9.58064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84130e+04    3.77554e+05    9.47846e+05   -5.81171e+04   -7.30517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09925e+04   -5.86201e+06    1.17931e+06   -4.68270e+06   -4.16609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12061e+02   -2.10788e+02    1.99226e+01    5.45616e-06

           Step           Time
       28840000    57680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17376e+04    6.00695e+04    4.11170e+04    3.70396e+03   -9.61606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82714e+04    3.77203e+05    9.46302e+05   -5.81562e+04   -7.30218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09893e+04   -5.86056e+06    1.18598e+06   -4.67458e+06   -4.16601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13825e+02   -2.11071e+02   -3.46341e+00    5.59177e-06

           Step           Time
       28845000    57690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20905e+04    5.93469e+04    4.14174e+04    3.79715e+03   -9.55906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83059e+04    3.77444e+05    9.50773e+05   -5.82101e+04   -7.30977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09082e+04   -5.86345e+06    1.18241e+06   -4.68104e+06   -4.16587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12880e+02   -2.11462e+02    3.97247e+01    5.58320e-06

           Step           Time
       28850000    57700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19246e+04    5.97767e+04    4.13706e+04    3.74090e+03   -9.42474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82219e+04    3.76826e+05    9.51313e+05   -5.81801e+04   -7.30831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10157e+04   -5.86172e+06    1.18197e+06   -4.67976e+06   -4.16583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12763e+02   -2.11244e+02    3.78770e+01    5.59830e-06

           Step           Time
       28855000    57710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12978e+04    6.09841e+04    4.10816e+04    3.63765e+03   -9.58930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82117e+04    3.77432e+05    9.48054e+05   -5.81640e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10110e+04   -5.86286e+06    1.18377e+06   -4.67909e+06   -4.16567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.11128e+02    1.05387e+01    5.67469e-06

           Step           Time
       28860000    57720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14051e+04    6.02750e+04    4.12183e+04    3.80479e+03   -9.47113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84288e+04    3.77073e+05    9.50395e+05   -5.81657e+04   -7.30851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12750e+04   -5.86227e+06    1.18276e+06   -4.67951e+06   -4.16556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.11139e+02    5.11422e+01    5.60375e-06

           Step           Time
       28865000    57730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18518e+04    5.99797e+04    4.10602e+04    3.68171e+03   -9.25993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81413e+04    3.77241e+05    9.46048e+05   -5.82222e+04   -7.30413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11453e+04   -5.86246e+06    1.18448e+06   -4.67798e+06   -4.16547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13429e+02   -2.11549e+02   -1.98772e+01    5.64698e-06

           Step           Time
       28870000    57740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16845e+04    6.06538e+04    4.07819e+04    3.71375e+03   -9.48723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82595e+04    3.76007e+05    9.53581e+05   -5.80797e+04   -7.30613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12060e+04   -5.85781e+06    1.18394e+06   -4.67387e+06   -4.16544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13285e+02   -2.10517e+02    5.85901e+01    5.57004e-06

           Step           Time
       28875000    57750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15163e+04    5.97036e+04    4.11151e+04    3.68647e+03   -9.52906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84487e+04    3.77417e+05    9.47533e+05   -5.80822e+04   -7.30201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14419e+04   -5.85876e+06    1.18004e+06   -4.67872e+06   -4.16527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12254e+02   -2.10535e+02    1.55743e+01    5.53413e-06

           Step           Time
       28880000    57760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16236e+04    5.94062e+04    4.12505e+04    3.73473e+03   -9.62665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82889e+04    3.77330e+05    9.48482e+05   -5.81956e+04   -7.30180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10615e+04   -5.85844e+06    1.18407e+06   -4.67438e+06   -4.16524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13319e+02   -2.11357e+02    5.04295e+01    5.49541e-06

           Step           Time
       28885000    57770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17028e+04    6.02893e+04    4.12513e+04    3.67143e+03   -9.54001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83765e+04    3.76722e+05    9.45558e+05   -5.81907e+04   -7.29807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07431e+04   -5.85749e+06    1.18165e+06   -4.67584e+06   -4.16517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.11321e+02   -5.40414e+00    5.65843e-06

           Step           Time
       28890000    57780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15279e+04    6.03872e+04    4.10579e+04    3.66315e+03   -9.46239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81762e+04    3.76416e+05    9.52233e+05   -5.81404e+04   -7.30839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09303e+04   -5.86160e+06    1.18134e+06   -4.68026e+06   -4.16498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12599e+02   -2.10956e+02    2.58185e+01    5.47111e-06

           Step           Time
       28895000    57790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16940e+04    5.94912e+04    4.13237e+04    3.67782e+03   -9.44145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84139e+04    3.77649e+05    9.47298e+05   -5.81091e+04   -7.30049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10750e+04   -5.85741e+06    1.18414e+06   -4.67327e+06   -4.16494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13339e+02   -2.10730e+02    2.30834e+01    5.56785e-06

           Step           Time
       28900000    57800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18813e+04    5.99980e+04    4.11258e+04    3.64733e+03   -9.44781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82402e+04    3.76891e+05    9.49636e+05   -5.81859e+04   -7.30994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10589e+04   -5.86510e+06    1.18259e+06   -4.68251e+06   -4.16481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12928e+02   -2.11286e+02   -1.25857e+00    5.55465e-06

           Step           Time
       28905000    57810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12659e+04    6.03744e+04    4.11780e+04    3.73536e+03   -9.57631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84468e+04    3.77426e+05    9.48854e+05   -5.81905e+04   -7.30495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06605e+04   -5.86078e+06    1.18503e+06   -4.67575e+06   -4.16473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13573e+02   -2.11319e+02    5.04952e+01    5.51904e-06

           Step           Time
       28910000    57820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17848e+04    5.99612e+04    4.11931e+04    3.72635e+03   -9.32283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81802e+04    3.77030e+05    9.48827e+05   -5.80967e+04   -7.30567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09948e+04   -5.86140e+06    1.18240e+06   -4.67899e+06   -4.16467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.10640e+02   -2.08932e+01    5.56220e-06

           Step           Time
       28915000    57830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16227e+04    6.02444e+04    4.11669e+04    3.70854e+03   -9.50990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83111e+04    3.77187e+05    9.47674e+05   -5.81511e+04   -7.30847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08379e+04   -5.86538e+06    1.18185e+06   -4.68353e+06   -4.16450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12733e+02   -2.11034e+02   -4.76681e+01    5.54858e-06

           Step           Time
       28920000    57840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12587e+04    5.99380e+04    4.13668e+04    3.54794e+03   -9.46611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85264e+04    3.77602e+05    9.46474e+05   -5.80589e+04   -7.29938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13647e+04   -5.85682e+06    1.18493e+06   -4.67189e+06   -4.16452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13547e+02   -2.10366e+02    1.79772e+01    5.49999e-06

           Step           Time
       28925000    57850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16505e+04    5.98404e+04    4.10419e+04    3.57924e+03   -9.53957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84901e+04    3.77775e+05    9.44682e+05   -5.81119e+04   -7.30168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12151e+04   -5.86106e+06    1.18174e+06   -4.67931e+06   -4.16434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12705e+02   -2.10750e+02   -3.43325e+01    5.52143e-06

           Step           Time
       28930000    57860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17363e+04    5.98717e+04    4.10834e+04    3.72715e+03   -9.52007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81273e+04    3.76764e+05    9.43007e+05   -5.80792e+04   -7.29832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14427e+04   -5.86016e+06    1.18359e+06   -4.67658e+06   -4.16436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13192e+02   -2.10513e+02   -8.13496e+01    5.41280e-06

           Step           Time
       28935000    57870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17134e+04    5.99354e+04    4.09992e+04    3.69790e+03   -9.59885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82132e+04    3.76641e+05    9.46388e+05   -5.81685e+04   -7.30308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09031e+04   -5.86236e+06    1.18285e+06   -4.67950e+06   -4.16420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12997e+02   -2.11160e+02   -4.85641e+01    5.47302e-06

           Step           Time
       28940000    57880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12697e+04    6.01979e+04    4.10065e+04    3.68228e+03   -9.39117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83428e+04    3.77780e+05    9.42083e+05   -5.81999e+04   -7.30159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08534e+04   -5.86396e+06    1.18076e+06   -4.68320e+06   -4.16401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12444e+02   -2.11388e+02   -4.27571e+01    5.48480e-06

           Step           Time
       28945000    57890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16884e+04    5.93766e+04    4.13096e+04    3.69117e+03   -9.48564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82615e+04    3.77316e+05    9.42644e+05   -5.80364e+04   -7.29579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11353e+04   -5.85789e+06    1.18024e+06   -4.67764e+06   -4.16394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12307e+02   -2.10203e+02   -9.66602e+01    5.55670e-06

           Step           Time
       28950000    57900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18089e+04    6.03890e+04    4.12551e+04    3.83305e+03   -9.74065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82019e+04    3.77363e+05    9.46833e+05   -5.81257e+04   -7.30200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06403e+04   -5.85954e+06    1.18206e+06   -4.67748e+06   -4.16385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12789e+02   -2.10849e+02   -8.43256e+00    5.51693e-06

Writing checkpoint, step 28952500 at Wed Sep 11 20:20:34 2024


           Step           Time
       28955000    57910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16109e+04    6.01189e+04    4.11790e+04    3.74481e+03   -9.45788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81047e+04    3.77607e+05    9.50507e+05   -5.81279e+04   -7.30862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09425e+04   -5.86239e+06    1.18083e+06   -4.68156e+06   -4.16383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12463e+02   -2.10866e+02    1.65370e+01    5.59891e-06

           Step           Time
       28960000    57920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14738e+04    6.02212e+04    4.11914e+04    3.74018e+03   -9.68380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82924e+04    3.78075e+05    9.46628e+05   -5.81276e+04   -7.29598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12849e+04   -5.85288e+06    1.18229e+06   -4.67060e+06   -4.16366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12848e+02   -2.10864e+02    2.06642e+01    5.51966e-06

           Step           Time
       28965000    57930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16886e+04    5.98169e+04    4.12826e+04    3.67936e+03   -9.73157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81029e+04    3.77782e+05    9.51083e+05   -5.82237e+04   -7.30831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09529e+04   -5.86188e+06    1.18085e+06   -4.68103e+06   -4.16353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12468e+02   -2.11561e+02    8.92405e+01    5.57359e-06

           Step           Time
       28970000    57940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18954e+04    6.03796e+04    4.13908e+04    3.61201e+03   -9.54739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84244e+04    3.76722e+05    9.50054e+05   -5.82055e+04   -7.30565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11225e+04   -5.85980e+06    1.18363e+06   -4.67618e+06   -4.16351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.11428e+02    3.58764e+01    5.48367e-06

           Step           Time
       28975000    57950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17901e+04    5.97064e+04    4.08739e+04    3.69724e+03   -9.62027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83163e+04    3.76962e+05    9.49086e+05   -5.82150e+04   -7.30627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08509e+04   -5.86282e+06    1.18322e+06   -4.67960e+06   -4.16345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13095e+02   -2.11497e+02    3.02261e+01    5.54993e-06

           Step           Time
       28980000    57960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16432e+04    6.07712e+04    4.09407e+04    3.61753e+03   -9.55796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80657e+04    3.77598e+05    9.46977e+05   -5.82109e+04   -7.30464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10831e+04   -5.86171e+06    1.18269e+06   -4.67902e+06   -4.16331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12956e+02   -2.11468e+02   -4.13950e+00    5.53238e-06

           Step           Time
       28985000    57970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18065e+04    5.97510e+04    4.09400e+04    3.64335e+03   -9.67810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82516e+04    3.77858e+05    9.47229e+05   -5.81257e+04   -7.30226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11561e+04   -5.85943e+06    1.18194e+06   -4.67748e+06   -4.16324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12757e+02   -2.10850e+02    3.48032e+01    5.52044e-06

           Step           Time
       28990000    57980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16030e+04    5.98478e+04    4.09038e+04    3.49428e+03   -9.57631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83505e+04    3.76820e+05    9.50763e+05   -5.81569e+04   -7.30818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13099e+04   -5.86282e+06    1.18465e+06   -4.67817e+06   -4.16323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.11075e+02    6.59876e+01    5.53335e-06

           Step           Time
       28995000    57990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16884e+04    6.00546e+04    4.13370e+04    3.78684e+03   -9.55455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83813e+04    3.77596e+05    9.47940e+05   -5.82014e+04   -7.30710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12147e+04   -5.86286e+06    1.18394e+06   -4.67892e+06   -4.16305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13286e+02   -2.11399e+02   -1.20359e+00    5.49596e-06

           Step           Time
       29000000    58000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15480e+04    6.00861e+04    4.12039e+04    3.59622e+03   -9.49785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83610e+04    3.77610e+05    9.48044e+05   -5.81188e+04   -7.30186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11073e+04   -5.85792e+06    1.18422e+06   -4.67370e+06   -4.16301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13360e+02   -2.10799e+02    5.82679e+01    5.52829e-06

           Step           Time
       29005000    58010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11727e+04    5.94530e+04    4.10183e+04    3.66611e+03   -9.46482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82794e+04    3.77879e+05    9.48901e+05   -5.81953e+04   -7.30952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08439e+04   -5.86596e+06    1.18291e+06   -4.68306e+06   -4.16292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.11354e+02    5.53206e+00    5.51066e-06

           Step           Time
       29010000    58020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14567e+04    5.99985e+04    4.14415e+04    3.63193e+03   -9.62443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83331e+04    3.78510e+05    9.50720e+05   -5.81365e+04   -7.30780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11701e+04   -5.86030e+06    1.18172e+06   -4.67858e+06   -4.16283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.10928e+02    5.72106e+01    5.63784e-06

           Step           Time
       29015000    58030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16017e+04    6.01016e+04    4.08217e+04    3.67196e+03   -9.53496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83233e+04    3.76962e+05    9.43378e+05   -5.80603e+04   -7.29774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11098e+04   -5.85936e+06    1.18020e+06   -4.67916e+06   -4.16271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12296e+02   -2.10376e+02   -5.29268e+01    5.60173e-06

           Step           Time
       29020000    58040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18124e+04    6.00548e+04    4.14007e+04    3.71363e+03   -9.60833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81899e+04    3.77349e+05    9.48224e+05   -5.81065e+04   -7.30100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12180e+04   -5.85675e+06    1.18253e+06   -4.67421e+06   -4.16255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.10710e+02    2.54623e+01    5.48043e-06

           Step           Time
       29025000    58050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15290e+04    6.01094e+04    4.11574e+04    3.64119e+03   -9.63534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81320e+04    3.77977e+05    9.52146e+05   -5.81419e+04   -7.31308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11213e+04   -5.86504e+06    1.18213e+06   -4.68291e+06   -4.16260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.10967e+02    3.24671e+01    5.58429e-06

           Step           Time
       29030000    58060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19537e+04    6.01872e+04    4.12790e+04    3.67013e+03   -9.53496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78788e+04    3.77583e+05    9.46376e+05   -5.81560e+04   -7.30439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08488e+04   -5.86230e+06    1.18352e+06   -4.67878e+06   -4.16247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13174e+02   -2.11069e+02   -6.09418e+01    5.52691e-06

           Step           Time
       29035000    58070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13869e+04    5.96575e+04    4.10866e+04    3.58757e+03   -9.52496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83119e+04    3.78238e+05    9.46452e+05   -5.82071e+04   -7.30703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10575e+04   -5.86498e+06    1.18395e+06   -4.68103e+06   -4.16238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.11440e+02    5.68540e+00    5.52462e-06

           Step           Time
       29040000    58080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13467e+04    6.05717e+04    4.11873e+04    3.71888e+03   -9.56495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81280e+04    3.78187e+05    9.45794e+05   -5.81194e+04   -7.30512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09549e+04   -5.86292e+06    1.18304e+06   -4.67988e+06   -4.16227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13047e+02   -2.10804e+02   -3.20686e+01    5.52411e-06

           Step           Time
       29045000    58090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18018e+04    6.02732e+04    4.17038e+04    3.82126e+03   -9.61001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81101e+04    3.76906e+05    9.51321e+05   -5.81210e+04   -7.30425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11273e+04   -5.85692e+06    1.18508e+06   -4.67184e+06   -4.16220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13587e+02   -2.10816e+02    4.91834e+01    5.54151e-06

           Step           Time
       29050000    58100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12841e+04    6.08736e+04    4.12639e+04    3.73434e+03   -9.61906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81515e+04    3.77047e+05    9.47850e+05   -5.81809e+04   -7.30739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10050e+04   -5.86398e+06    1.18443e+06   -4.67955e+06   -4.16207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.11250e+02   -1.88955e+00    5.52059e-06

           Step           Time
       29055000    58110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14965e+04    5.96592e+04    4.13161e+04    3.59661e+03   -9.36723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81985e+04    3.77718e+05    9.46315e+05   -5.81733e+04   -7.29928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11699e+04   -5.85735e+06    1.17981e+06   -4.67754e+06   -4.16197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12193e+02   -2.11195e+02    3.80142e+00    5.60892e-06

           Step           Time
       29060000    58120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14386e+04    5.95753e+04    4.09646e+04    3.85272e+03   -9.37108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83865e+04    3.78403e+05    9.50576e+05   -5.82088e+04   -7.30976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07540e+04   -5.86339e+06    1.18151e+06   -4.68188e+06   -4.16189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12642e+02   -2.11452e+02    6.55938e+01    5.57394e-06

           Step           Time
       29065000    58130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16372e+04    6.01388e+04    4.10868e+04    3.68018e+03   -9.41174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81060e+04    3.78026e+05    9.47642e+05   -5.81453e+04   -7.30292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13078e+04   -5.85885e+06    1.18066e+06   -4.67819e+06   -4.16177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12419e+02   -2.10991e+02   -1.21589e+01    5.56716e-06

           Step           Time
       29070000    58140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12495e+04    5.96809e+04    4.10396e+04    3.58121e+03   -9.35207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82278e+04    3.78174e+05    9.47861e+05   -5.81884e+04   -7.30631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10143e+04   -5.86302e+06    1.18209e+06   -4.68093e+06   -4.16166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12796e+02   -2.11304e+02    2.01218e+01    5.44939e-06

           Step           Time
       29075000    58150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13568e+04    5.96937e+04    4.10844e+04    3.59109e+03   -9.47400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85113e+04    3.78467e+05    9.45270e+05   -5.81887e+04   -7.30324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07812e+04   -5.86214e+06    1.18583e+06   -4.67631e+06   -4.16157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13786e+02   -2.11307e+02    3.13249e+00    5.51263e-06

           Step           Time
       29080000    58160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15699e+04    5.98991e+04    4.08257e+04    3.73932e+03   -9.53102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81744e+04    3.77458e+05    9.47639e+05   -5.80973e+04   -7.30174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10467e+04   -5.85902e+06    1.18433e+06   -4.67469e+06   -4.16148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.10644e+02   -1.02243e+01    5.53662e-06

           Step           Time
       29085000    58170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15930e+04    6.00550e+04    4.09392e+04    3.70880e+03   -9.70095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83043e+04    3.78566e+05    9.49093e+05   -5.81776e+04   -7.30514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09210e+04   -5.85983e+06    1.17991e+06   -4.67992e+06   -4.16138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12219e+02   -2.11226e+02    4.73663e+01    5.55440e-06

           Step           Time
       29090000    58180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15002e+04    6.02853e+04    4.13581e+04    3.68263e+03   -9.63400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84053e+04    3.77887e+05    9.45925e+05   -5.81389e+04   -7.29926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11026e+04   -5.85689e+06    1.18421e+06   -4.67268e+06   -4.16138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13357e+02   -2.10945e+02    1.36214e+01    5.53607e-06

           Step           Time
       29095000    58190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17416e+04    5.98975e+04    4.10283e+04    3.56259e+03   -9.50625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80358e+04    3.78348e+05    9.50478e+05   -5.81310e+04   -7.31068e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10274e+04   -5.86419e+06    1.18358e+06   -4.68062e+06   -4.16127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.10888e+02   -3.71528e+01    5.47983e-06

           Step           Time
       29100000    58200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15329e+04    6.01343e+04    4.13073e+04    3.63604e+03   -9.61624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84019e+04    3.78272e+05    9.45766e+05   -5.81946e+04   -7.30388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13741e+04   -5.86127e+06    1.18208e+06   -4.67919e+06   -4.16114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12792e+02   -2.11349e+02   -9.60187e-01    5.52574e-06

           Step           Time
       29105000    58210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18520e+04    6.06494e+04    4.12039e+04    3.69963e+03   -9.63234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82601e+04    3.78696e+05    9.45829e+05   -5.81695e+04   -7.30023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13663e+04   -5.85648e+06    1.18476e+06   -4.67172e+06   -4.16102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13502e+02   -2.11167e+02    2.45534e+01    5.55093e-06

           Step           Time
       29110000    58220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11003e+04    6.04069e+04    4.10094e+04    3.80508e+03   -9.61471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83552e+04    3.77549e+05    9.50170e+05   -5.80918e+04   -7.30646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10302e+04   -5.86074e+06    1.18296e+06   -4.67779e+06   -4.16096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.10604e+02    1.89708e+01    5.50889e-06

           Step           Time
       29115000    58230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15160e+04    5.93887e+04    4.07038e+04    3.64021e+03   -9.50515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83072e+04    3.78029e+05    9.45917e+05   -5.81631e+04   -7.30375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11225e+04   -5.86280e+06    1.17909e+06   -4.68370e+06   -4.16082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12003e+02   -2.11121e+02   -2.48553e+01    5.53022e-06

           Step           Time
       29120000    58240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18624e+04    5.98102e+04    4.12183e+04    3.65104e+03   -9.53288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81314e+04    3.77987e+05    9.46251e+05   -5.81071e+04   -7.30158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11888e+04   -5.85912e+06    1.18384e+06   -4.67528e+06   -4.16075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13259e+02   -2.10715e+02   -6.89299e+01    5.48699e-06

Writing checkpoint, step 29121000 at Wed Sep 11 20:35:34 2024


           Step           Time
       29125000    58250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17163e+04    6.00722e+04    4.09609e+04    3.68715e+03   -9.54826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82680e+04    3.77565e+05    9.47730e+05   -5.81311e+04   -7.30848e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08433e+04   -5.86532e+06    1.18159e+06   -4.68374e+06   -4.16070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12663e+02   -2.10889e+02    1.99882e+01    5.56204e-06

           Step           Time
       29130000    58260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18175e+04    6.02015e+04    4.10136e+04    3.67158e+03   -9.59734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82931e+04    3.76627e+05    9.45521e+05   -5.82148e+04   -7.30680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11733e+04   -5.86629e+06    1.18148e+06   -4.68481e+06   -4.16047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.11496e+02   -5.61371e+01    5.48095e-06

           Step           Time
       29135000    58270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13112e+04    6.03855e+04    4.13564e+04    3.64574e+03   -9.45355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82459e+04    3.77817e+05    9.47118e+05   -5.81712e+04   -7.30734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11952e+04   -5.86389e+06    1.18117e+06   -4.68272e+06   -4.16047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12552e+02   -2.11179e+02   -1.15137e+01    5.51233e-06

           Step           Time
       29140000    58280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18196e+04    5.97896e+04    4.10330e+04    3.53291e+03   -9.44393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82655e+04    3.78512e+05    9.45815e+05   -5.80343e+04   -7.30280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11746e+04   -5.86034e+06    1.18624e+06   -4.67410e+06   -4.16044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13894e+02   -2.10188e+02   -3.73466e+01    5.50544e-06

           Step           Time
       29145000    58290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15951e+04    5.98187e+04    4.09144e+04    3.70759e+03   -9.39802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81695e+04    3.77313e+05    9.48145e+05   -5.81328e+04   -7.30603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11802e+04   -5.86272e+06    1.18357e+06   -4.67914e+06   -4.16034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.10901e+02   -1.02586e+01    5.50429e-06

           Step           Time
       29150000    58300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18710e+04    6.00134e+04    4.14428e+04    3.61169e+03   -9.50018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83558e+04    3.77904e+05    9.51487e+05   -5.80983e+04   -7.30624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12511e+04   -5.85790e+06    1.18559e+06   -4.67231e+06   -4.16027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13722e+02   -2.10651e+02    4.50616e+01    5.53387e-06

           Step           Time
       29155000    58310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15235e+04    6.06295e+04    4.12700e+04    3.66326e+03   -9.39171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84478e+04    3.77362e+05    9.45316e+05   -5.80746e+04   -7.29910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11209e+04   -5.85723e+06    1.18446e+06   -4.67276e+06   -4.16022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13424e+02   -2.10479e+02   -1.84914e+01    5.56835e-06

           Step           Time
       29160000    58320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15352e+04    6.00645e+04    4.11545e+04    3.56196e+03   -9.45615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82574e+04    3.78927e+05    9.44032e+05   -5.81267e+04   -7.30328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09774e+04   -5.86236e+06    1.18190e+06   -4.68046e+06   -4.16015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12745e+02   -2.10857e+02   -3.39903e+01    5.44690e-06

           Step           Time
       29165000    58330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18162e+04    5.93600e+04    4.12700e+04    3.56129e+03   -9.43464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82965e+04    3.77792e+05    9.46385e+05   -5.81170e+04   -7.29929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08277e+04   -5.85754e+06    1.18269e+06   -4.67484e+06   -4.16002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.10786e+02   -1.69825e+01    5.54597e-06

           Step           Time
       29170000    58340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16398e+04    6.01262e+04    4.07934e+04    3.70316e+03   -9.55495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81503e+04    3.77920e+05    9.45901e+05   -5.81321e+04   -7.30548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10027e+04   -5.86393e+06    1.18140e+06   -4.68253e+06   -4.15989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12613e+02   -2.10896e+02   -3.77221e+01    5.50203e-06

           Step           Time
       29175000    58350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15428e+04    5.93256e+04    4.13182e+04    3.86671e+03   -9.62900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82754e+04    3.78822e+05    9.48710e+05   -5.82150e+04   -7.30769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07937e+04   -5.86288e+06    1.18353e+06   -4.67935e+06   -4.15984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.11497e+02   -5.09947e+00    5.49608e-06

           Step           Time
       29180000    58360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14300e+04    5.97706e+04    4.12497e+04    3.75029e+03   -9.57753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81862e+04    3.77712e+05    9.45029e+05   -5.81867e+04   -7.30300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14815e+04   -5.86215e+06    1.18237e+06   -4.67978e+06   -4.15973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.11292e+02   -2.93562e+01    5.64363e-06

           Step           Time
       29185000    58370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11994e+04    6.02122e+04    4.11302e+04    3.57327e+03   -9.66060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82595e+04    3.78579e+05    9.52434e+05   -5.81268e+04   -7.31661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13454e+04   -5.86766e+06    1.18373e+06   -4.68393e+06   -4.15964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.10858e+02    3.27140e+01    5.59352e-06

           Step           Time
       29190000    58380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16249e+04    5.95885e+04    4.09462e+04    3.67924e+03   -9.42005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82331e+04    3.78542e+05    9.47958e+05   -5.81658e+04   -7.30736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08183e+04   -5.86355e+06    1.18254e+06   -4.68101e+06   -4.15957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.11140e+02    4.16968e+00    5.51077e-06

           Step           Time
       29195000    58390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13156e+04    5.93967e+04    4.10765e+04    3.56937e+03   -9.67520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84539e+04    3.78064e+05    9.47695e+05   -5.81148e+04   -7.30749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07380e+04   -5.86497e+06    1.18275e+06   -4.68222e+06   -4.15951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.10770e+02   -7.54690e+00    5.50133e-06

           Step           Time
       29200000    58400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17691e+04    5.95376e+04    4.09103e+04    3.55434e+03   -9.55714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81749e+04    3.78149e+05    9.50630e+05   -5.81535e+04   -7.31264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11093e+04   -5.86651e+06    1.17711e+06   -4.68941e+06   -4.15936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11477e+02   -2.11051e+02   -3.99307e+00    5.46951e-06

           Step           Time
       29205000    58410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16849e+04    5.97858e+04    4.07724e+04    3.56464e+03   -9.47263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82514e+04    3.78216e+05    9.45087e+05   -5.81784e+04   -7.30384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09036e+04   -5.86322e+06    1.17979e+06   -4.68344e+06   -4.15933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12186e+02   -2.11232e+02   -2.89676e+01    5.54993e-06

           Step           Time
       29210000    58420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12244e+04    6.02502e+04    4.10701e+04    3.63824e+03   -9.45068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83283e+04    3.77853e+05    9.42623e+05   -5.80225e+04   -7.29657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11471e+04   -5.85791e+06    1.18012e+06   -4.67778e+06   -4.15917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12276e+02   -2.10102e+02   -6.72084e+01    5.56394e-06

           Step           Time
       29215000    58430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16444e+04    6.03584e+04    4.11649e+04    3.66164e+03   -9.38907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80525e+04    3.79162e+05    9.48043e+05   -5.81300e+04   -7.30340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09451e+04   -5.85789e+06    1.18301e+06   -4.67488e+06   -4.15904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13038e+02   -2.10881e+02   -1.19953e+01    5.51483e-06

           Step           Time
       29220000    58440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18423e+04    6.01346e+04    4.10212e+04    3.70814e+03   -9.46035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83317e+04    3.78255e+05    9.47067e+05   -5.81084e+04   -7.29806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13440e+04   -5.85392e+06    1.18192e+06   -4.67200e+06   -4.15896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12751e+02   -2.10724e+02    2.82365e+01    5.58667e-06

           Step           Time
       29225000    58450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20780e+04    5.97729e+04    4.10858e+04    3.57423e+03   -9.59205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84056e+04    3.77900e+05    9.46064e+05   -5.81293e+04   -7.30121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13317e+04   -5.85872e+06    1.18468e+06   -4.67404e+06   -4.15891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13482e+02   -2.10876e+02   -3.50846e+00    5.44949e-06

           Step           Time
       29230000    58460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15748e+04    5.99881e+04    4.12605e+04    3.70362e+03   -9.50368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81655e+04    3.77671e+05    9.45960e+05   -5.81227e+04   -7.30113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07599e+04   -5.85968e+06    1.18266e+06   -4.67701e+06   -4.15884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.10828e+02   -2.48509e+01    5.57156e-06

           Step           Time
       29235000    58470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16904e+04    5.97095e+04    4.09045e+04    3.62489e+03   -9.48798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81911e+04    3.78251e+05    9.48895e+05   -5.80905e+04   -7.30973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10065e+04   -5.86504e+06    1.18396e+06   -4.68108e+06   -4.15879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.10595e+02   -4.09817e+01    5.46862e-06

           Step           Time
       29240000    58480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19366e+04    5.99664e+04    4.14003e+04    3.74396e+03   -9.61495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84475e+04    3.78431e+05    9.48661e+05   -5.82610e+04   -7.30283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13500e+04   -5.85677e+06    1.18082e+06   -4.67595e+06   -4.15852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12459e+02   -2.11831e+02    1.16889e+02    5.57448e-06

           Step           Time
       29245000    58490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17164e+04    6.06162e+04    4.10513e+04    3.74160e+03   -9.63805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78606e+04    3.77245e+05    9.50014e+05   -5.81916e+04   -7.30810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07944e+04   -5.86288e+06    1.18480e+06   -4.67808e+06   -4.15855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13513e+02   -2.11328e+02    1.82715e+01    5.44996e-06

           Step           Time
       29250000    58500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13782e+04    6.05299e+04    4.10772e+04    3.59539e+03   -9.52948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81644e+04    3.77604e+05    9.51295e+05   -5.81949e+04   -7.30923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10239e+04   -5.86229e+06    1.18231e+06   -4.67997e+06   -4.15847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12855e+02   -2.11351e+02    3.66393e+01    5.54652e-06

           Step           Time
       29255000    58510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16206e+04    6.08116e+04    4.12178e+04    3.59921e+03   -9.72379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81407e+04    3.78276e+05    9.46690e+05   -5.80620e+04   -7.30466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10596e+04   -5.86103e+06    1.18277e+06   -4.67826e+06   -4.15828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.10388e+02   -4.99961e-01    5.58121e-06

           Step           Time
       29260000    58520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17830e+04    6.04164e+04    4.13808e+04    3.66208e+03   -9.48384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84123e+04    3.77894e+05    9.47534e+05   -5.81521e+04   -7.30722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11383e+04   -5.86263e+06    1.18254e+06   -4.68009e+06   -4.15822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.11041e+02    1.33555e+01    5.53283e-06

           Step           Time
       29265000    58530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14126e+04    5.98623e+04    4.10538e+04    3.71274e+03   -9.42642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84571e+04    3.78621e+05    9.45213e+05   -5.81129e+04   -7.29852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10661e+04   -5.85666e+06    1.18470e+06   -4.67196e+06   -4.15821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13488e+02   -2.10757e+02    2.06537e+01    5.61009e-06

           Step           Time
       29270000    58540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13070e+04    6.04837e+04    4.13315e+04    3.63160e+03   -9.49293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82065e+04    3.78536e+05    9.51177e+05   -5.81964e+04   -7.31030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07442e+04   -5.86258e+06    1.18357e+06   -4.67901e+06   -4.15808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.11362e+02    3.72844e+01    5.57974e-06

           Step           Time
       29275000    58550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10436e+04    5.93616e+04    4.11484e+04    3.72397e+03   -9.42428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84881e+04    3.77767e+05    9.44358e+05   -5.81264e+04   -7.30564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08272e+04   -5.86647e+06    1.18575e+06   -4.68072e+06   -4.15809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13763e+02   -2.10855e+02   -7.53213e+01    5.54594e-06

           Step           Time
       29280000    58560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16838e+04    5.94410e+04    4.10410e+04    3.72241e+03   -9.36943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81715e+04    3.78019e+05    9.41902e+05   -5.81467e+04   -7.30179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08014e+04   -5.86452e+06    1.18045e+06   -4.68407e+06   -4.15789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12361e+02   -2.11002e+02   -8.77757e+01    5.62489e-06

           Step           Time
       29285000    58570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19681e+04    6.04458e+04    4.09085e+04    3.74440e+03   -9.48647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82229e+04    3.77452e+05    9.46694e+05   -5.81130e+04   -7.29804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11137e+04   -5.85509e+06    1.18380e+06   -4.67129e+06   -4.15773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.10758e+02    1.19478e+01    5.51890e-06

Writing checkpoint, step 29289600 at Wed Sep 11 20:50:34 2024


           Step           Time
       29290000    58580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14807e+04    6.08716e+04    4.09281e+04    3.71945e+03   -9.53513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80974e+04    3.77010e+05    9.47893e+05   -5.81772e+04   -7.30753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10935e+04   -5.86415e+06    1.18315e+06   -4.68100e+06   -4.15762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.11223e+02   -2.47418e+01    5.57120e-06

           Step           Time
       29295000    58590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13855e+04    6.00523e+04    4.08406e+04    3.62378e+03   -9.44826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83710e+04    3.78129e+05    9.50466e+05   -5.82041e+04   -7.30612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09747e+04   -5.85993e+06    1.18418e+06   -4.67575e+06   -4.15759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13348e+02   -2.11418e+02    6.74925e+01    5.40980e-06

           Step           Time
       29300000    58600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15934e+04    6.01871e+04    4.09216e+04    3.62114e+03   -9.44446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81439e+04    3.77415e+05    9.49606e+05   -5.81570e+04   -7.30826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13524e+04   -5.86302e+06    1.18146e+06   -4.68156e+06   -4.15742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12630e+02   -2.11077e+02    8.33024e+00    5.55234e-06

           Step           Time
       29305000    58610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19368e+04    6.00056e+04    4.10184e+04    3.84468e+03   -9.51101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80540e+04    3.77204e+05    9.48384e+05   -5.80897e+04   -7.30440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09596e+04   -5.86059e+06    1.18255e+06   -4.67804e+06   -4.15737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12919e+02   -2.10589e+02   -1.70742e+01    5.63374e-06

           Step           Time
       29310000    58620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17299e+04    6.02367e+04    4.11242e+04    3.75476e+03   -9.46179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81994e+04    3.77564e+05    9.49034e+05   -5.81537e+04   -7.30322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09585e+04   -5.85824e+06    1.18407e+06   -4.67416e+06   -4.15733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13321e+02   -2.11052e+02    1.17858e+01    5.63033e-06

           Step           Time
       29315000    58630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17843e+04    6.01704e+04    4.11053e+04    3.65425e+03   -9.54355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80673e+04    3.77347e+05    9.46671e+05   -5.81475e+04   -7.30461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09029e+04   -5.86260e+06    1.18151e+06   -4.68110e+06   -4.15725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12641e+02   -2.11008e+02   -3.53444e+01    5.60204e-06

           Step           Time
       29320000    58640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17397e+04    5.97486e+04    4.10983e+04    3.61902e+03   -9.33161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81842e+04    3.77421e+05    9.44366e+05   -5.81403e+04   -7.30078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08211e+04   -5.86125e+06    1.18252e+06   -4.67873e+06   -4.15706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.10956e+02   -4.19484e+01    5.64096e-06

           Step           Time
       29325000    58650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15341e+04    6.04114e+04    4.12523e+04    3.76791e+03   -9.51889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82648e+04    3.77966e+05    9.44657e+05   -5.81413e+04   -7.30294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07623e+04   -5.86199e+06    1.18446e+06   -4.67753e+06   -4.15696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13423e+02   -2.10962e+02   -6.65071e+01    5.62376e-06

           Step           Time
       29330000    58660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19503e+04    6.06795e+04    4.11696e+04    3.73540e+03   -9.55693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83408e+04    3.77213e+05    9.48992e+05   -5.81341e+04   -7.30403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11179e+04   -5.85852e+06    1.18357e+06   -4.67495e+06   -4.15684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.10910e+02   -4.94134e+00    5.56443e-06

           Step           Time
       29335000    58670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17504e+04    6.02087e+04    4.06747e+04    3.64012e+03   -9.76995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83503e+04    3.77977e+05    9.48630e+05   -5.81855e+04   -7.30796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08304e+04   -5.86385e+06    1.18072e+06   -4.68314e+06   -4.15677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12432e+02   -2.11283e+02   -1.93277e+01    5.63107e-06

           Step           Time
       29340000    58680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11632e+04    5.99901e+04    4.08469e+04    3.57296e+03   -9.37778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81564e+04    3.78103e+05    9.45735e+05   -5.81147e+04   -7.30368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08992e+04   -5.86271e+06    1.18124e+06   -4.68147e+06   -4.15681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12571e+02   -2.10770e+02   -3.00665e+01    5.54664e-06

           Step           Time
       29345000    58690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13484e+04    6.01311e+04    4.09645e+04    3.68597e+03   -9.53123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80515e+04    3.78338e+05    9.49262e+05   -5.80732e+04   -7.30853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10336e+04   -5.86332e+06    1.18162e+06   -4.68170e+06   -4.15668e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12672e+02   -2.10469e+02   -1.78871e+01    5.64169e-06

           Step           Time
       29350000    58700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19840e+04    6.04962e+04    4.10045e+04    3.60770e+03   -9.53984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79710e+04    3.78353e+05    9.45584e+05   -5.81964e+04   -7.30300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08086e+04   -5.86093e+06    1.18281e+06   -4.67812e+06   -4.15654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.11362e+02   -2.38949e+01    5.58425e-06

           Step           Time
       29355000    58710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16072e+04    5.98927e+04    4.10853e+04    3.64247e+03   -9.34969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82280e+04    3.77846e+05    9.45060e+05   -5.81240e+04   -7.30016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12133e+04   -5.85906e+06    1.18206e+06   -4.67700e+06   -4.15652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.10837e+02   -3.90572e+01    5.59447e-06

           Step           Time
       29360000    58720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20822e+04    6.02143e+04    4.10958e+04    3.78823e+03   -9.55289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82350e+04    3.76868e+05    9.46324e+05   -5.81018e+04   -7.30209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09719e+04   -5.86017e+06    1.18359e+06   -4.67658e+06   -4.15636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.10676e+02   -9.67740e+00    5.65899e-06

           Step           Time
       29365000    58730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13648e+04    6.04298e+04    4.10611e+04    3.64579e+03   -9.44780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81377e+04    3.78124e+05    9.52539e+05   -5.81904e+04   -7.31105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08502e+04   -5.86253e+06    1.18185e+06   -4.68068e+06   -4.15619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12732e+02   -2.11319e+02    4.67836e+01    5.56549e-06

           Step           Time
       29370000    58740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15025e+04    5.90285e+04    4.08665e+04    3.63903e+03   -9.39523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84504e+04    3.78136e+05    9.45838e+05   -5.81417e+04   -7.30287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12658e+04   -5.86168e+06    1.18249e+06   -4.67920e+06   -4.15629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12901e+02   -2.10965e+02    5.65841e+00    5.67498e-06

           Step           Time
       29375000    58750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14551e+04    6.05599e+04    4.06814e+04    3.60506e+03   -9.43657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83458e+04    3.77688e+05    9.46859e+05   -5.81863e+04   -7.30418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12200e+04   -5.86139e+06    1.18296e+06   -4.67843e+06   -4.15608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.11289e+02    7.03543e+00    5.52916e-06

           Step           Time
       29380000    58760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16923e+04    5.97643e+04    4.07297e+04    3.68765e+03   -9.25902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82491e+04    3.78034e+05    9.45233e+05   -5.81602e+04   -7.30519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07960e+04   -5.86442e+06    1.18159e+06   -4.68282e+06   -4.15600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12665e+02   -2.11100e+02   -5.28054e+01    5.54774e-06

           Step           Time
       29385000    58770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15725e+04    6.00398e+04    4.08906e+04    3.70668e+03   -9.38804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82548e+04    3.77760e+05    9.46402e+05   -5.81749e+04   -7.30469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10557e+04   -5.86257e+06    1.18420e+06   -4.67838e+06   -4.15598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13353e+02   -2.11207e+02    2.17227e+00    5.56467e-06

           Step           Time
       29390000    58780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14111e+04    5.99750e+04    4.11050e+04    3.68723e+03   -9.37950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83313e+04    3.78013e+05    9.40783e+05   -5.82129e+04   -7.29633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08084e+04   -5.85981e+06    1.18393e+06   -4.67588e+06   -4.15584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13283e+02   -2.11482e+02   -3.64089e+01    5.70712e-06

           Step           Time
       29395000    58790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16195e+04    5.98543e+04    4.09286e+04    3.61436e+03   -9.38501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83688e+04    3.78106e+05    9.46678e+05   -5.81321e+04   -7.30243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11317e+04   -5.85965e+06    1.18176e+06   -4.67788e+06   -4.15565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12709e+02   -2.10896e+02   -2.60299e+00    5.59600e-06

           Step           Time
       29400000    58800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15046e+04    5.98981e+04    4.10471e+04    3.64752e+03   -9.26963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81414e+04    3.77937e+05    9.47736e+05   -5.81460e+04   -7.30617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08706e+04   -5.86281e+06    1.17954e+06   -4.68327e+06   -4.15557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12120e+02   -2.10996e+02   -1.79629e+01    5.58229e-06

           Step           Time
       29405000    58810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16629e+04    5.95435e+04    4.08969e+04    3.62810e+03   -9.20625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84684e+04    3.78980e+05    9.44438e+05   -5.81608e+04   -7.30119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08155e+04   -5.86012e+06    1.18195e+06   -4.67816e+06   -4.15559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.11104e+02   -2.93904e+01    5.47136e-06

           Step           Time
       29410000    58820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14365e+04    6.00095e+04    4.10404e+04    3.70958e+03   -9.48407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81891e+04    3.78444e+05    9.47291e+05   -5.81192e+04   -7.30893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10088e+04   -5.86541e+06    1.18336e+06   -4.68205e+06   -4.15547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.10802e+02   -1.94875e+00    5.57143e-06

           Step           Time
       29415000    58830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20024e+04    5.94333e+04    4.10975e+04    3.67151e+03   -9.69147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81749e+04    3.78610e+05    9.46569e+05   -5.81774e+04   -7.30614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09771e+04   -5.86347e+06    1.18187e+06   -4.68160e+06   -4.15542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12738e+02   -2.11225e+02    2.38211e+01    5.68040e-06

           Step           Time
       29420000    58840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17127e+04    5.94512e+04    4.09571e+04    3.60080e+03   -9.54049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82927e+04    3.78757e+05    9.47310e+05   -5.81335e+04   -7.30316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10914e+04   -5.85966e+06    1.18180e+06   -4.67786e+06   -4.15528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12720e+02   -2.10906e+02    3.58828e+00    5.69585e-06

           Step           Time
       29425000    58850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13959e+04    5.99110e+04    4.12195e+04    3.69446e+03   -9.52229e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80905e+04    3.78610e+05    9.50204e+05   -5.81357e+04   -7.31090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10720e+04   -5.86436e+06    1.18348e+06   -4.68088e+06   -4.15515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.10922e+02    1.95734e+01    5.61569e-06

           Step           Time
       29430000    58860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16691e+04    6.05133e+04    4.05962e+04    3.55799e+03   -9.38884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81459e+04    3.78797e+05    9.47901e+05   -5.82041e+04   -7.30483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14073e+04   -5.85983e+06    1.18486e+06   -4.67497e+06   -4.15512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13529e+02   -2.11418e+02    2.09673e+01    5.71956e-06

           Step           Time
       29435000    58870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12886e+04    5.96758e+04    4.11725e+04    3.65747e+03   -9.44697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81030e+04    3.78908e+05    9.47896e+05   -5.81794e+04   -7.30852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11264e+04   -5.86431e+06    1.18237e+06   -4.68194e+06   -4.15510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12871e+02   -2.11239e+02   -1.99293e+00    5.63728e-06

           Step           Time
       29440000    58880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20286e+04    5.93544e+04    4.10492e+04    3.68340e+03   -9.44216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79690e+04    3.77960e+05    9.42936e+05   -5.81804e+04   -7.30172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09500e+04   -5.86341e+06    1.18199e+06   -4.68143e+06   -4.15498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.11246e+02   -1.09275e+02    5.56519e-06

           Step           Time
       29445000    58890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13816e+04    6.03072e+04    4.10109e+04    3.71313e+03   -9.41304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82940e+04    3.77764e+05    9.49002e+05   -5.82093e+04   -7.30560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12880e+04   -5.86046e+06    1.18152e+06   -4.67894e+06   -4.15478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12646e+02   -2.11456e+02    5.40461e+01    5.57092e-06

           Step           Time
       29450000    58900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15126e+04    5.93407e+04    4.08909e+04    3.69696e+03   -9.62133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83381e+04    3.79430e+05    9.53330e+05   -5.81651e+04   -7.31180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09126e+04   -5.86214e+06    1.18149e+06   -4.68064e+06   -4.15475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.11135e+02    8.25597e+01    5.60816e-06

           Step           Time
       29455000    58910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12737e+04    6.00589e+04    4.06555e+04    3.61611e+03   -9.35546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81750e+04    3.78508e+05    9.44210e+05   -5.81843e+04   -7.30166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08928e+04   -5.86181e+06    1.18571e+06   -4.67610e+06   -4.15470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13753e+02   -2.11274e+02   -2.71038e+01    5.59763e-06

Writing checkpoint, step 29458000 at Wed Sep 11 21:05:33 2024


           Step           Time
       29460000    58920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12443e+04    6.00270e+04    4.09876e+04    3.71281e+03   -9.38833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83127e+04    3.78933e+05    9.48328e+05   -5.81869e+04   -7.30500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08260e+04   -5.86020e+06    1.17999e+06   -4.68022e+06   -4.15453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12239e+02   -2.11294e+02    2.72313e+01    5.61334e-06

           Step           Time
       29465000    58930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21696e+04    6.04417e+04    4.10816e+04    3.68921e+03   -9.52304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82465e+04    3.78932e+05    9.46961e+05   -5.81353e+04   -7.30274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11539e+04   -5.85772e+06    1.18447e+06   -4.67325e+06   -4.15446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.10919e+02   -4.16576e+00    5.61434e-06

           Step           Time
       29470000    58940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10451e+04    6.03143e+04    4.11107e+04    3.68738e+03   -9.58043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84217e+04    3.77754e+05    9.48883e+05   -5.80874e+04   -7.30451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09756e+04   -5.85999e+06    1.17868e+06   -4.68131e+06   -4.15436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11893e+02   -2.10572e+02    2.67246e+01    5.49043e-06

           Step           Time
       29475000    58950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11603e+04    5.91295e+04    4.05834e+04    3.54351e+03   -9.40289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84289e+04    3.78126e+05    9.48531e+05   -5.81136e+04   -7.30839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09678e+04   -5.86544e+06    1.18021e+06   -4.68523e+06   -4.15439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12298e+02   -2.10762e+02    9.69589e+00    5.50849e-06

           Step           Time
       29480000    58960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17229e+04    5.93502e+04    4.11622e+04    3.75478e+03   -9.57288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82418e+04    3.77539e+05    9.50297e+05   -5.82125e+04   -7.30914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10888e+04   -5.86377e+06    1.18086e+06   -4.68291e+06   -4.15423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12471e+02   -2.11479e+02    4.23726e+01    5.54830e-06

           Step           Time
       29485000    58970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15395e+04    6.00903e+04    4.09388e+04    3.60491e+03   -9.41821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84848e+04    3.78549e+05    9.49321e+05   -5.80556e+04   -7.30676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10185e+04   -5.86068e+06    1.18206e+06   -4.67862e+06   -4.15412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.10342e+02    1.52740e+01    5.55845e-06

           Step           Time
       29490000    58980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24803e+04    5.99829e+04    4.10297e+04    3.49925e+03   -9.42830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.77813e+04    3.77231e+05    9.48318e+05   -5.81085e+04   -7.30556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13007e+04   -5.86147e+06    1.18125e+06   -4.68022e+06   -4.15393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12574e+02   -2.10725e+02   -6.07202e+01    5.57603e-06

           Step           Time
       29495000    58990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20220e+04    6.01398e+04    4.12169e+04    3.69583e+03   -9.41072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81241e+04    3.76975e+05    9.43410e+05   -5.81619e+04   -7.30170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12976e+04   -5.86239e+06    1.18326e+06   -4.67913e+06   -4.15393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13107e+02   -2.11112e+02   -6.65720e+01    5.53025e-06

           Step           Time
       29500000    59000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14653e+04    5.98267e+04    4.12464e+04    3.75315e+03   -9.56762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82726e+04    3.77244e+05    9.47523e+05   -5.81458e+04   -7.30778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09659e+04   -5.86520e+06    1.18051e+06   -4.68468e+06   -4.15385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12378e+02   -2.10995e+02   -5.61297e+01    5.50997e-06

           Step           Time
       29505000    59010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15767e+04    6.05052e+04    4.10146e+04    3.79343e+03   -9.49320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83541e+04    3.77997e+05    9.43808e+05   -5.80807e+04   -7.29954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11674e+04   -5.85890e+06    1.18756e+06   -4.67134e+06   -4.15373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14243e+02   -2.10524e+02   -2.59485e+01    5.62288e-06

           Step           Time
       29510000    59020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14630e+04    6.05870e+04    4.12567e+04    3.74578e+03   -9.39585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81019e+04    3.78646e+05    9.48783e+05   -5.81208e+04   -7.30490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13888e+04   -5.85845e+06    1.18625e+06   -4.67220e+06   -4.15360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13898e+02   -2.10814e+02    3.02385e+01    5.51012e-06

           Step           Time
       29515000    59030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15549e+04    6.09141e+04    4.08607e+04    3.78336e+03   -9.59365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83923e+04    3.78069e+05    9.47503e+05   -5.81751e+04   -7.30221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13592e+04   -5.85754e+06    1.18108e+06   -4.67646e+06   -4.15352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12528e+02   -2.11208e+02    2.68273e+01    5.58483e-06

           Step           Time
       29520000    59040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16272e+04    6.01329e+04    4.10538e+04    3.52360e+03   -9.31171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81731e+04    3.78113e+05    9.42929e+05   -5.81366e+04   -7.30007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11925e+04   -5.86077e+06    1.18227e+06   -4.67850e+06   -4.15342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12844e+02   -2.10929e+02   -1.96993e+01    5.52392e-06

           Step           Time
       29525000    59050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18296e+04    5.97724e+04    4.12477e+04    3.62488e+03   -9.43493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80261e+04    3.78354e+05    9.49766e+05   -5.81705e+04   -7.30870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10560e+04   -5.86263e+06    1.18108e+06   -4.68155e+06   -4.15331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12529e+02   -2.11174e+02   -8.66310e+00    5.44575e-06

           Step           Time
       29530000    59060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13270e+04    5.98497e+04    4.11937e+04    3.72515e+03   -9.36388e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82753e+04    3.78055e+05    9.47671e+05   -5.81696e+04   -7.30733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08113e+04   -5.86396e+06    1.18372e+06   -4.68024e+06   -4.15326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13227e+02   -2.11168e+02    1.50666e+01    5.52678e-06

           Step           Time
       29535000    59070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15013e+04    6.00081e+04    4.13080e+04    3.60923e+03   -9.54678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83877e+04    3.78251e+05    9.52258e+05   -5.80954e+04   -7.31196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10144e+04   -5.86326e+06    1.18063e+06   -4.68263e+06   -4.15313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12410e+02   -2.10630e+02    3.50768e+01    5.51051e-06

           Step           Time
       29540000    59080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14493e+04    5.98006e+04    4.10489e+04    3.74334e+03   -9.40717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83334e+04    3.78786e+05    9.49355e+05   -5.81153e+04   -7.30506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09717e+04   -5.85909e+06    1.18118e+06   -4.67792e+06   -4.15305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.10775e+02    5.13621e+01    5.52094e-06

           Step           Time
       29545000    59090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16046e+04    5.98821e+04    4.10716e+04    3.49326e+03   -9.45182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81793e+04    3.78129e+05    9.48272e+05   -5.81616e+04   -7.30813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07148e+04   -5.86439e+06    1.18401e+06   -4.68039e+06   -4.15296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13303e+02   -2.11110e+02   -1.12742e+01    5.64207e-06

           Step           Time
       29550000    59100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15632e+04    5.98270e+04    4.08742e+04    3.62327e+03   -9.48738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80911e+04    3.77827e+05    9.43573e+05   -5.81323e+04   -7.30778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10070e+04   -5.86902e+06    1.18232e+06   -4.68670e+06   -4.15293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12857e+02   -2.10897e+02   -1.02592e+02    5.50715e-06

           Step           Time
       29555000    59110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16335e+04    5.96497e+04    4.10932e+04    3.56548e+03   -9.51577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82750e+04    3.79093e+05    9.47782e+05   -5.81445e+04   -7.30744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08450e+04   -5.86316e+06    1.17793e+06   -4.68524e+06   -4.15278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11695e+02   -2.10986e+02   -1.20212e+01    5.56346e-06

           Step           Time
       29560000    59120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15625e+04    5.94619e+04    4.12986e+04    3.69219e+03   -9.44708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82538e+04    3.78598e+05    9.48712e+05   -5.81357e+04   -7.30480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10745e+04   -5.85973e+06    1.18459e+06   -4.67514e+06   -4.15270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13456e+02   -2.10922e+02    2.79001e+01    5.60466e-06

           Step           Time
       29565000    59130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16833e+04    5.92919e+04    4.08805e+04    3.60458e+03   -9.45269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81859e+04    3.77622e+05    9.50873e+05   -5.82540e+04   -7.31532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08240e+04   -5.87006e+06    1.18103e+06   -4.68902e+06   -4.15265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12516e+02   -2.11781e+02    2.19028e+01    5.58035e-06

           Step           Time
       29570000    59140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19264e+04    6.03024e+04    4.11078e+04    3.72937e+03   -9.52840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80633e+04    3.78241e+05    9.46706e+05   -5.80994e+04   -7.30506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11170e+04   -5.86150e+06    1.18467e+06   -4.67683e+06   -4.15258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13478e+02   -2.10659e+02   -3.79548e+01    5.60625e-06

           Step           Time
       29575000    59150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12923e+04    5.98989e+04    4.10638e+04    3.75841e+03   -9.44041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82949e+04    3.77754e+05    9.49017e+05   -5.81755e+04   -7.30530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08552e+04   -5.86098e+06    1.18328e+06   -4.67771e+06   -4.15250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.11211e+02    2.96941e+01    5.58869e-06

           Step           Time
       29580000    59160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15072e+04    6.02491e+04    4.08550e+04    3.69395e+03   -9.40870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85375e+04    3.77849e+05    9.49554e+05   -5.81214e+04   -7.30084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11959e+04   -5.85492e+06    1.18066e+06   -4.67426e+06   -4.15235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12418e+02   -2.10819e+02    6.21134e+01    5.47747e-06

           Step           Time
       29585000    59170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18149e+04    6.08617e+04    4.12829e+04    3.75271e+03   -9.56798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81116e+04    3.77713e+05    9.48915e+05   -5.80687e+04   -7.30454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12837e+04   -5.85844e+06    1.18615e+06   -4.67229e+06   -4.15227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13871e+02   -2.10437e+02   -1.17113e+01    5.48952e-06

           Step           Time
       29590000    59180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15175e+04    5.97024e+04    4.08375e+04    3.75957e+03   -9.35503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81477e+04    3.78570e+05    9.44124e+05   -5.81829e+04   -7.29767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10383e+04   -5.85751e+06    1.17950e+06   -4.67801e+06   -4.15230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12110e+02   -2.11264e+02   -1.17167e+01    5.57363e-06

           Step           Time
       29595000    59190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19112e+04    6.05063e+04    4.09995e+04    3.64968e+03   -9.27015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82177e+04    3.77562e+05    9.49027e+05   -5.82100e+04   -7.30313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12450e+04   -5.85749e+06    1.18610e+06   -4.67139e+06   -4.15215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13856e+02   -2.11461e+02    5.19649e+01    5.58318e-06

           Step           Time
       29600000    59200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16781e+04    5.97354e+04    4.13713e+04    3.56296e+03   -9.48342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81901e+04    3.78547e+05    9.46824e+05   -5.81111e+04   -7.30640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10099e+04   -5.86307e+06    1.18294e+06   -4.68014e+06   -4.15211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.10744e+02   -5.69290e+01    5.58726e-06

           Step           Time
       29605000    59210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15456e+04    5.96284e+04    4.10936e+04    3.64903e+03   -9.71722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80318e+04    3.77559e+05    9.48657e+05   -5.81713e+04   -7.31055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06798e+04   -5.86759e+06    1.17941e+06   -4.68819e+06   -4.15198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12086e+02   -2.11181e+02   -3.27471e+01    5.64311e-06

           Step           Time
       29610000    59220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14764e+04    5.93499e+04    4.11913e+04    3.65941e+03   -9.58933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82797e+04    3.78006e+05    9.45867e+05   -5.81305e+04   -7.30548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09897e+04   -5.86438e+06    1.18144e+06   -4.68295e+06   -4.15192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12623e+02   -2.10885e+02   -3.90597e+01    5.56028e-06

           Step           Time
       29615000    59230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19636e+04    6.04699e+04    4.07514e+04    3.68811e+03   -9.51744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81267e+04    3.77903e+05    9.47673e+05   -5.81851e+04   -7.30574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10279e+04   -5.86184e+06    1.18148e+06   -4.68035e+06   -4.15181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.11281e+02   -4.26135e+00    5.58843e-06

           Step           Time
       29620000    59240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11625e+04    6.01910e+04    4.09900e+04    3.74621e+03   -9.48204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85253e+04    3.77379e+05    9.42643e+05   -5.81308e+04   -7.29967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09511e+04   -5.86170e+06    1.17947e+06   -4.68223e+06   -4.15172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12102e+02   -2.10887e+02   -3.61913e+01    5.53503e-06

           Step           Time
       29625000    59250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18425e+04    5.92386e+04    4.11646e+04    3.75695e+03   -9.42216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80609e+04    3.77596e+05    9.47101e+05   -5.81366e+04   -7.30404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08904e+04   -5.86195e+06    1.18177e+06   -4.68018e+06   -4.15170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12710e+02   -2.10929e+02   -4.14359e+01    5.55283e-06

Writing checkpoint, step 29626700 at Wed Sep 11 21:20:34 2024


           Step           Time
       29630000    59260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18590e+04    5.97432e+04    4.09148e+04    3.79444e+03   -9.45186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82081e+04    3.79001e+05    9.39883e+05   -5.81801e+04   -7.29457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13095e+04   -5.85749e+06    1.17850e+06   -4.67900e+06   -4.15145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11845e+02   -2.11244e+02   -8.90354e+01    5.60241e-06

           Step           Time
       29635000    59270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15995e+04    5.98509e+04    4.08996e+04    3.71696e+03   -9.35528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81878e+04    3.78013e+05    9.47074e+05   -5.82198e+04   -7.30482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11465e+04   -5.86191e+06    1.18273e+06   -4.67918e+06   -4.15146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12965e+02   -2.11532e+02   -3.64304e+00    5.57050e-06

           Step           Time
       29640000    59280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18641e+04    5.95660e+04    4.09841e+04    3.52936e+03   -9.52365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82210e+04    3.78201e+05    9.49204e+05   -5.81506e+04   -7.30853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10277e+04   -5.86360e+06    1.18353e+06   -4.68007e+06   -4.15141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.11030e+02    5.87434e+00    5.62504e-06

           Step           Time
       29645000    59290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16844e+04    5.97154e+04    4.13685e+04    3.52013e+03   -9.52187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80757e+04    3.77497e+05    9.45876e+05   -5.80663e+04   -7.30340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08803e+04   -5.86237e+06    1.18228e+06   -4.68009e+06   -4.15124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.10420e+02   -5.24967e+01    5.67046e-06

           Step           Time
       29650000    59300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17667e+04    6.01540e+04    4.13621e+04    3.62739e+03   -9.41976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84946e+04    3.77574e+05    9.49157e+05   -5.82300e+04   -7.30906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09553e+04   -5.86362e+06    1.18669e+06   -4.67693e+06   -4.15110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14012e+02   -2.11606e+02    6.05865e+01    5.52604e-06

           Step           Time
       29655000    59310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15509e+04    5.99230e+04    4.07228e+04    3.52391e+03   -9.49047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82755e+04    3.78136e+05    9.47797e+05   -5.81774e+04   -7.30668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07773e+04   -5.86364e+06    1.17977e+06   -4.68387e+06   -4.15108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12182e+02   -2.11224e+02   -2.75989e+00    5.54885e-06

           Step           Time
       29660000    59320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21340e+04    6.06273e+04    4.10303e+04    3.67996e+03   -9.44832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82717e+04    3.77709e+05    9.41555e+05   -5.81045e+04   -7.29384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11177e+04   -5.85527e+06    1.18581e+06   -4.66946e+06   -4.15093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13779e+02   -2.10696e+02   -6.96092e+01    5.67833e-06

           Step           Time
       29665000    59330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19069e+04    6.00089e+04    4.12597e+04    3.69753e+03   -9.39775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81672e+04    3.77639e+05    9.46592e+05   -5.81943e+04   -7.30224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11638e+04   -5.85940e+06    1.18457e+06   -4.67483e+06   -4.15086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13452e+02   -2.11347e+02   -1.42261e+01    5.66023e-06

           Step           Time
       29670000    59340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16703e+04    5.95596e+04    4.12259e+04    3.75138e+03   -9.52589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82530e+04    3.77479e+05    9.44154e+05   -5.81427e+04   -7.30114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10158e+04   -5.86170e+06    1.18261e+06   -4.67909e+06   -4.15080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12934e+02   -2.10973e+02   -7.18125e+01    5.54621e-06

           Step           Time
       29675000    59350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15006e+04    5.96244e+04    4.10370e+04    3.52258e+03   -9.45357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85420e+04    3.77839e+05    9.48387e+05   -5.81442e+04   -7.30473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10571e+04   -5.86082e+06    1.18118e+06   -4.67964e+06   -4.15071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12555e+02   -2.10984e+02    3.42682e+01    5.60588e-06

           Step           Time
       29680000    59360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14721e+04    6.00498e+04    4.13084e+04    3.76483e+03   -9.37489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82547e+04    3.78194e+05    9.47387e+05   -5.82274e+04   -7.30493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12187e+04   -5.86088e+06    1.18239e+06   -4.67849e+06   -4.15060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12876e+02   -2.11587e+02    2.48143e+01    5.53543e-06

           Step           Time
       29685000    59370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15897e+04    6.05825e+04    4.11004e+04    3.82207e+03   -9.75496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82787e+04    3.77271e+05    9.50666e+05   -5.80963e+04   -7.30685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10481e+04   -5.86035e+06    1.18475e+06   -4.67560e+06   -4.15050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13500e+02   -2.10637e+02   -3.56237e-01    5.62983e-06

           Step           Time
       29690000    59380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13446e+04    6.00261e+04    4.11255e+04    3.75272e+03   -9.44953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85001e+04    3.77726e+05    9.43929e+05   -5.82001e+04   -7.30062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10161e+04   -5.86085e+06    1.18347e+06   -4.67738e+06   -4.15042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13160e+02   -2.11389e+02   -1.57685e+01    5.59610e-06

           Step           Time
       29695000    59390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16373e+04    6.01598e+04    4.10682e+04    3.62330e+03   -9.52615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83534e+04    3.77231e+05    9.47855e+05   -5.81543e+04   -7.30523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08111e+04   -5.86217e+06    1.18669e+06   -4.67548e+06   -4.15038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14013e+02   -2.11057e+02    1.36341e+01    5.54504e-06

           Step           Time
       29700000    59400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17525e+04    5.96588e+04    4.10066e+04    3.61778e+03   -9.53980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81107e+04    3.77611e+05    9.45990e+05   -5.81558e+04   -7.30281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07689e+04   -5.86199e+06    1.18010e+06   -4.68190e+06   -4.15028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12268e+02   -2.11067e+02   -2.00533e+00    5.60625e-06

           Step           Time
       29705000    59410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14452e+04    5.94728e+04    4.11549e+04    3.68321e+03   -9.40996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82531e+04    3.77281e+05    9.46930e+05   -5.80814e+04   -7.30031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11076e+04   -5.85848e+06    1.18253e+06   -4.67594e+06   -4.15018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.10529e+02    1.43640e+01    5.60359e-06

           Step           Time
       29710000    59420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16711e+04    5.96767e+04    4.13054e+04    3.63101e+03   -9.50702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81843e+04    3.76913e+05    9.46601e+05   -5.81003e+04   -7.30286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10923e+04   -5.86139e+06    1.18119e+06   -4.68020e+06   -4.15013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12557e+02   -2.10665e+02   -1.61871e+01    5.65185e-06

           Step           Time
       29715000    59430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20824e+04    5.96753e+04    4.09685e+04    3.65919e+03   -9.46835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84115e+04    3.77443e+05    9.42453e+05   -5.81205e+04   -7.29855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11606e+04   -5.86029e+06    1.18557e+06   -4.67471e+06   -4.15000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13717e+02   -2.10812e+02   -6.31862e+01    5.61681e-06

           Step           Time
       29720000    59440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15737e+04    6.02763e+04    4.14940e+04    3.71840e+03   -9.37876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84387e+04    3.76203e+05    9.48034e+05   -5.81181e+04   -7.30158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10002e+04   -5.85834e+06    1.18331e+06   -4.67503e+06   -4.14993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.10795e+02    4.75209e+01    5.58174e-06

           Step           Time
       29725000    59450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18859e+04    6.01557e+04    4.14991e+04    3.85226e+03   -9.63038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83232e+04    3.77036e+05    9.50279e+05   -5.81193e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07576e+04   -5.85939e+06    1.18049e+06   -4.67890e+06   -4.14981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12372e+02   -2.10803e+02    2.39201e+01    5.60857e-06

           Step           Time
       29730000    59460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14701e+04    5.97704e+04    4.09921e+04    3.73379e+03   -9.65043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81432e+04    3.77786e+05    9.49403e+05   -5.81305e+04   -7.30765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11880e+04   -5.86295e+06    1.18112e+06   -4.68182e+06   -4.14982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12540e+02   -2.10885e+02   -5.63717e+00    5.58711e-06

           Step           Time
       29735000    59470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23967e+04    6.04352e+04    4.14305e+04    3.62251e+03   -9.47417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83628e+04    3.77599e+05    9.49084e+05   -5.81182e+04   -7.30256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08756e+04   -5.85635e+06    1.18335e+06   -4.67300e+06   -4.14965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.10795e+02    1.97342e+01    5.65669e-06

           Step           Time
       29740000    59480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17046e+04    5.98977e+04    4.11799e+04    3.73646e+03   -9.56974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82204e+04    3.77426e+05    9.49658e+05   -5.81462e+04   -7.31105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09096e+04   -5.86604e+06    1.18339e+06   -4.68265e+06   -4.14958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13139e+02   -2.10998e+02   -2.06435e+00    5.58102e-06

           Step           Time
       29745000    59490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16921e+04    5.96941e+04    4.08818e+04    4.00278e+03   -9.56375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80799e+04    3.76660e+05    9.48866e+05   -5.81326e+04   -7.30742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10456e+04   -5.86419e+06    1.18037e+06   -4.68382e+06   -4.14946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12340e+02   -2.10899e+02   -1.59782e+01    5.51992e-06

           Step           Time
       29750000    59500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11745e+04    6.00907e+04    4.12607e+04    3.71609e+03   -9.47616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83063e+04    3.77219e+05    9.51020e+05   -5.82460e+04   -7.30818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10872e+04   -5.86203e+06    1.18607e+06   -4.67596e+06   -4.14944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13849e+02   -2.11723e+02    9.55812e+01    5.65693e-06

           Step           Time
       29755000    59510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16353e+04    6.03671e+04    4.12251e+04    3.66113e+03   -9.53539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83963e+04    3.78040e+05    9.46103e+05   -5.81327e+04   -7.30085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12180e+04   -5.85787e+06    1.18466e+06   -4.67321e+06   -4.14938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13475e+02   -2.10901e+02    3.25102e+00    5.56738e-06

           Step           Time
       29760000    59520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18360e+04    5.98020e+04    4.10790e+04    3.72496e+03   -9.49224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82467e+04    3.77338e+05    9.47683e+05   -5.81278e+04   -7.30705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10327e+04   -5.86393e+06    1.18288e+06   -4.68105e+06   -4.14919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.10865e+02   -3.08153e+01    5.61428e-06

           Step           Time
       29765000    59530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16059e+04    6.00339e+04    4.09453e+04    3.63854e+03   -9.43960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81578e+04    3.77476e+05    9.44613e+05   -5.81670e+04   -7.30122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10852e+04   -5.86127e+06    1.18366e+06   -4.67761e+06   -4.14915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13211e+02   -2.11149e+02   -1.80985e+01    5.55942e-06

           Step           Time
       29770000    59540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15862e+04    6.03986e+04    4.11531e+04    3.62960e+03   -9.42566e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80737e+04    3.77475e+05    9.49988e+05   -5.81798e+04   -7.30424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10705e+04   -5.85847e+06    1.18479e+06   -4.67368e+06   -4.14910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.11242e+02    3.63517e+01    5.53266e-06

           Step           Time
       29775000    59550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20964e+04    6.01038e+04    4.12799e+04    3.59636e+03   -9.62320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80522e+04    3.77809e+05    9.48290e+05   -5.81562e+04   -7.30596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11923e+04   -5.86132e+06    1.18618e+06   -4.67514e+06   -4.14896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13878e+02   -2.11071e+02   -3.51771e+01    5.52207e-06

           Step           Time
       29780000    59560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17272e+04    5.97515e+04    4.09501e+04    3.68892e+03   -9.38943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81808e+04    3.78435e+05    9.48390e+05   -5.81434e+04   -7.30675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08587e+04   -5.86230e+06    1.18467e+06   -4.67763e+06   -4.14893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13480e+02   -2.10978e+02   -8.93330e+00    5.53506e-06

           Step           Time
       29785000    59570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20208e+04    6.05066e+04    4.09595e+04    3.84992e+03   -9.39157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80187e+04    3.78490e+05    9.46135e+05   -5.80826e+04   -7.29927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15083e+04   -5.85525e+06    1.18341e+06   -4.67184e+06   -4.14876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13145e+02   -2.10537e+02   -4.60742e+01    5.56042e-06

           Step           Time
       29790000    59580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20673e+04    5.95968e+04    4.09100e+04    3.48582e+03   -9.53266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80397e+04    3.77438e+05    9.47823e+05   -5.81238e+04   -7.30511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11208e+04   -5.86229e+06    1.18195e+06   -4.68033e+06   -4.14874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12759e+02   -2.10836e+02   -4.29477e+01    5.57876e-06

           Step           Time
       29795000    59590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19577e+04    5.96470e+04    4.09754e+04    3.58170e+03   -9.60658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80248e+04    3.77592e+05    9.46528e+05   -5.81753e+04   -7.30424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11455e+04   -5.86257e+06    1.18449e+06   -4.67808e+06   -4.14862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.11209e+02   -5.42162e+01    5.52663e-06

Writing checkpoint, step 29795300 at Wed Sep 11 21:35:34 2024


           Step           Time
       29800000    59600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11178e+04    5.95239e+04    4.14366e+04    3.58794e+03   -9.52626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83633e+04    3.78129e+05    9.51929e+05   -5.81281e+04   -7.31261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11337e+04   -5.86504e+06    1.18017e+06   -4.68488e+06   -4.14857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12287e+02   -2.10867e+02    5.46091e+01    5.59809e-06

           Step           Time
       29805000    59610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18241e+04    5.97534e+04    4.09331e+04    3.66604e+03   -9.42739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82640e+04    3.78166e+05    9.46407e+05   -5.81827e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08181e+04   -5.86039e+06    1.17989e+06   -4.68050e+06   -4.14839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12214e+02   -2.11263e+02   -2.86795e+01    5.60556e-06

           Step           Time
       29810000    59620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15294e+04    5.96826e+04    4.10301e+04    3.58470e+03   -9.34658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82629e+04    3.78494e+05    9.50313e+05   -5.81352e+04   -7.30731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09515e+04   -5.86094e+06    1.18308e+06   -4.67786e+06   -4.14842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.10918e+02    1.07339e+01    5.45842e-06

           Step           Time
       29815000    59630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15040e+04    6.09463e+04    4.12164e+04    3.61571e+03   -9.47461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84486e+04    3.76870e+05    9.49981e+05   -5.81532e+04   -7.31006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10589e+04   -5.86405e+06    1.18260e+06   -4.68145e+06   -4.14824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.11049e+02    4.95098e+01    5.49139e-06

           Step           Time
       29820000    59640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12686e+04    5.97554e+04    4.09500e+04    3.72217e+03   -9.39681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85454e+04    3.78177e+05    9.46350e+05   -5.82052e+04   -7.30359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11590e+04   -5.86127e+06    1.18198e+06   -4.67929e+06   -4.14823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.11426e+02    3.07802e+01    5.51870e-06

           Step           Time
       29825000    59650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13647e+04    5.99553e+04    4.10071e+04    3.72567e+03   -9.40191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83026e+04    3.78175e+05    9.44672e+05   -5.81928e+04   -7.30120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11170e+04   -5.86047e+06    1.18420e+06   -4.67627e+06   -4.14817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13354e+02   -2.11336e+02   -8.12763e+00    5.60282e-06

           Step           Time
       29830000    59660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16324e+04    5.97544e+04    4.08827e+04    3.71623e+03   -9.68405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81226e+04    3.79096e+05    9.50607e+05   -5.81631e+04   -7.30976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09002e+04   -5.86290e+06    1.18056e+06   -4.68234e+06   -4.14796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12392e+02   -2.11121e+02    8.05482e+00    5.66544e-06

           Step           Time
       29835000    59670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19337e+04    5.99475e+04    4.12689e+04    3.79956e+03   -9.48463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82199e+04    3.77379e+05    9.47080e+05   -5.80911e+04   -7.30005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10191e+04   -5.85698e+06    1.18398e+06   -4.67301e+06   -4.14788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13295e+02   -2.10599e+02   -3.63883e+01    5.55778e-06

           Step           Time
       29840000    59680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16037e+04    5.95638e+04    4.12145e+04    3.72644e+03   -9.68596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81716e+04    3.77963e+05    9.44920e+05   -5.81462e+04   -7.30040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08519e+04   -5.86022e+06    1.18217e+06   -4.67805e+06   -4.14786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12816e+02   -2.10998e+02   -4.99913e+01    5.52495e-06

           Step           Time
       29845000    59690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12518e+04    6.04045e+04    4.10180e+04    3.85849e+03   -9.47592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83207e+04    3.78061e+05    9.47780e+05   -5.81855e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10725e+04   -5.85885e+06    1.18353e+06   -4.67532e+06   -4.14776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.11283e+02    2.96178e+01    5.49723e-06

           Step           Time
       29850000    59700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15762e+04    5.99055e+04    4.12144e+04    3.64036e+03   -9.64007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80969e+04    3.78798e+05    9.48382e+05   -5.82335e+04   -7.31027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10870e+04   -5.86544e+06    1.18158e+06   -4.68386e+06   -4.14772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.11631e+02    1.47286e+01    5.59341e-06

           Step           Time
       29855000    59710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13687e+04    5.95311e+04    4.11129e+04    3.67750e+03   -9.46204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81945e+04    3.78680e+05    9.47982e+05   -5.80699e+04   -7.30478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09661e+04   -5.86080e+06    1.18333e+06   -4.67747e+06   -4.14759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.10445e+02   -2.45545e+01    5.53667e-06

           Step           Time
       29860000    59720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15146e+04    6.00064e+04    4.08595e+04    3.65475e+03   -9.49706e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82603e+04    3.78764e+05    9.47159e+05   -5.82200e+04   -7.30710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09201e+04   -5.86368e+06    1.18139e+06   -4.68229e+06   -4.14747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12611e+02   -2.11534e+02    1.12877e+01    5.48041e-06

           Step           Time
       29865000    59730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17573e+04    6.01885e+04    4.06353e+04    3.66009e+03   -9.33105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84270e+04    3.78321e+05    9.41058e+05   -5.81555e+04   -7.29539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09283e+04   -5.85791e+06    1.18388e+06   -4.67402e+06   -4.14740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13271e+02   -2.11066e+02   -4.91331e+01    5.56004e-06

           Step           Time
       29870000    59740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22107e+04    6.04230e+04    4.09505e+04    3.65908e+03   -9.49554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82158e+04    3.78231e+05    9.46139e+05   -5.81475e+04   -7.30392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12190e+04   -5.86052e+06    1.18335e+06   -4.67717e+06   -4.14725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.11008e+02   -4.44799e+01    5.46744e-06

           Step           Time
       29875000    59750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15618e+04    6.07066e+04    4.10760e+04    3.68951e+03   -9.48741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81466e+04    3.78221e+05    9.48235e+05   -5.82174e+04   -7.30628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08038e+04   -5.86155e+06    1.18581e+06   -4.67574e+06   -4.14722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13780e+02   -2.11515e+02    1.61994e+00    5.53980e-06

           Step           Time
       29880000    59760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13000e+04    5.98979e+04    4.09921e+04    3.65670e+03   -9.23762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83516e+04    3.79662e+05    9.46156e+05   -5.81540e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11015e+04   -5.86059e+06    1.18338e+06   -4.67722e+06   -4.14711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13136e+02   -2.11055e+02    2.79790e+01    5.61854e-06

           Step           Time
       29885000    59770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15923e+04    6.02406e+04    4.12188e+04    3.59851e+03   -9.61324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82346e+04    3.78191e+05    9.51635e+05   -5.81049e+04   -7.31292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12521e+04   -5.86467e+06    1.18003e+06   -4.68464e+06   -4.14705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12250e+02   -2.10699e+02    7.43832e+00    5.58981e-06

           Step           Time
       29890000    59780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13598e+04    5.95626e+04    4.07800e+04    3.67563e+03   -9.32107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84422e+04    3.79175e+05    9.43092e+05   -5.81602e+04   -7.30249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12822e+04   -5.86260e+06    1.18259e+06   -4.68001e+06   -4.14694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12928e+02   -2.11100e+02   -3.75076e+01    5.53777e-06

           Step           Time
       29895000    59790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21560e+04    6.01862e+04    4.07869e+04    3.78372e+03   -9.49240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79742e+04    3.78392e+05    9.44319e+05   -5.80998e+04   -7.29765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12661e+04   -5.85638e+06    1.18397e+06   -4.67241e+06   -4.14682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13294e+02   -2.10662e+02   -6.93832e+01    5.59109e-06

           Step           Time
       29900000    59800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14186e+04    6.01235e+04    4.07272e+04    3.67330e+03   -9.51648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81563e+04    3.78924e+05    9.50465e+05   -5.82279e+04   -7.31276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08422e+04   -5.86617e+06    1.18331e+06   -4.68287e+06   -4.14676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.11591e+02    4.82526e+01    5.49783e-06

           Step           Time
       29905000    59810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14759e+04    6.01772e+04    4.10149e+04    3.52267e+03   -9.47553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80991e+04    3.78160e+05    9.49197e+05   -5.80974e+04   -7.30917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09932e+04   -5.86410e+06    1.18175e+06   -4.68235e+06   -4.14663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12707e+02   -2.10644e+02   -1.39951e+01    5.59129e-06

           Step           Time
       29910000    59820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16084e+04    5.94632e+04    4.12102e+04    3.70512e+03   -9.53139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84436e+04    3.79188e+05    9.43853e+05   -5.80812e+04   -7.30421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09637e+04   -5.86339e+06    1.18307e+06   -4.68032e+06   -4.14646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13054e+02   -2.10527e+02   -5.40275e+01    5.55448e-06

           Step           Time
       29915000    59830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16626e+04    5.96158e+04    4.11006e+04    3.75646e+03   -9.56585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80280e+04    3.78787e+05    9.49760e+05   -5.81798e+04   -7.31028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10427e+04   -5.86427e+06    1.18345e+06   -4.68082e+06   -4.14647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13155e+02   -2.11242e+02    1.74805e+01    5.57052e-06

           Step           Time
       29920000    59840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19854e+04    5.96816e+04    4.12368e+04    3.66128e+03   -9.54054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81428e+04    3.79035e+05    9.45101e+05   -5.82402e+04   -7.30715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10370e+04   -5.86505e+06    1.18452e+06   -4.68053e+06   -4.14643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13438e+02   -2.11680e+02   -2.58953e+01    5.52541e-06

           Step           Time
       29925000    59850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13659e+04    5.96698e+04    4.08755e+04    3.64983e+03   -9.27494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81726e+04    3.79101e+05    9.46460e+05   -5.81823e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09811e+04   -5.86492e+06    1.18091e+06   -4.68401e+06   -4.14633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12484e+02   -2.11260e+02   -1.29531e+01    5.62833e-06

           Step           Time
       29930000    59860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19260e+04    6.02912e+04    4.09449e+04    3.63972e+03   -9.45255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83084e+04    3.78798e+05    9.46028e+05   -5.81239e+04   -7.30219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12492e+04   -5.85859e+06    1.18478e+06   -4.67381e+06   -4.14616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13507e+02   -2.10836e+02    3.69607e+00    5.57673e-06

           Step           Time
       29935000    59870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15786e+04    5.98103e+04    4.10416e+04    3.67805e+03   -9.50568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84079e+04    3.78364e+05    9.49735e+05   -5.81593e+04   -7.30979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08302e+04   -5.86401e+06    1.17881e+06   -4.68520e+06   -4.14605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11927e+02   -2.11093e+02    4.46420e+01    5.61292e-06

           Step           Time
       29940000    59880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15889e+04    5.99626e+04    4.12180e+04    3.59913e+03   -9.35855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84681e+04    3.78988e+05    9.45119e+05   -5.81460e+04   -7.30158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11398e+04   -5.85900e+06    1.18690e+06   -4.67210e+06   -4.14599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14068e+02   -2.10997e+02   -1.69623e+01    5.49569e-06

           Step           Time
       29945000    59890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14106e+04    5.98202e+04    4.12217e+04    3.81147e+03   -9.46184e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81276e+04    3.77665e+05    9.44670e+05   -5.81080e+04   -7.30027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10833e+04   -5.86003e+06    1.18015e+06   -4.67988e+06   -4.14594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12282e+02   -2.10721e+02   -3.73926e+01    5.53593e-06

           Step           Time
       29950000    59900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18619e+04    6.00960e+04    4.13087e+04    3.80593e+03   -9.33292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80824e+04    3.79130e+05    9.43805e+05   -5.81423e+04   -7.29979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09027e+04   -5.85828e+06    1.18311e+06   -4.67517e+06   -4.14582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.10970e+02   -5.54278e+01    5.47070e-06

           Step           Time
       29955000    59910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17363e+04    5.99687e+04    4.08678e+04    3.63174e+03   -9.38217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82141e+04    3.77849e+05    9.49587e+05   -5.81747e+04   -7.30786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12325e+04   -5.86233e+06    1.18206e+06   -4.68027e+06   -4.14571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.11205e+02    1.88261e+01    5.57506e-06

           Step           Time
       29960000    59920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16370e+04    6.02308e+04    4.12958e+04    3.55001e+03   -9.28958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79885e+04    3.78090e+05    9.47326e+05   -5.80874e+04   -7.30798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10384e+04   -5.86420e+06    1.18517e+06   -4.67902e+06   -4.14567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13611e+02   -2.10572e+02   -2.10852e+01    5.67954e-06

Writing checkpoint, step 29963700 at Wed Sep 11 21:50:33 2024


           Step           Time
       29965000    59930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17653e+04    6.00254e+04    4.10957e+04    3.48141e+03   -9.34022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80740e+04    3.78313e+05    9.48108e+05   -5.81209e+04   -7.30466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11110e+04   -5.86015e+06    1.18114e+06   -4.67900e+06   -4.14552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12546e+02   -2.10815e+02   -3.87696e+01    5.63243e-06

           Step           Time
       29970000    59940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18392e+04    5.99218e+04    4.09656e+04    3.71984e+03   -9.21885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78984e+04    3.77729e+05    9.50805e+05   -5.81646e+04   -7.30827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08729e+04   -5.86190e+06    1.18089e+06   -4.68100e+06   -4.14540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12479e+02   -2.11131e+02   -1.54567e+01    5.59773e-06

           Step           Time
       29975000    59950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21493e+04    6.05018e+04    4.10054e+04    3.75304e+03   -9.42210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82055e+04    3.77774e+05    9.48127e+05   -5.80930e+04   -7.29984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07522e+04   -5.85509e+06    1.18356e+06   -4.67153e+06   -4.14531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13184e+02   -2.10613e+02    8.53178e+00    5.52329e-06

           Step           Time
       29980000    59960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18484e+04    6.02476e+04    4.11402e+04    3.73505e+03   -9.47022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84946e+04    3.78181e+05    9.49261e+05   -5.81335e+04   -7.30641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13686e+04   -5.85974e+06    1.18404e+06   -4.67570e+06   -4.14525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13311e+02   -2.10906e+02    5.84129e+01    5.58537e-06

           Step           Time
       29985000    59970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12762e+04    6.01658e+04    4.11189e+04    3.71885e+03   -9.53405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83502e+04    3.77629e+05    9.46982e+05   -5.82356e+04   -7.30142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06951e+04   -5.85925e+06    1.18275e+06   -4.67650e+06   -4.14519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.11647e+02    5.38505e+01    5.55371e-06

           Step           Time
       29990000    59980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14088e+04    5.99438e+04    4.12308e+04    3.74273e+03   -9.53486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81847e+04    3.77961e+05    9.44222e+05   -5.81772e+04   -7.29945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09669e+04   -5.85950e+06    1.18508e+06   -4.67442e+06   -4.14519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13587e+02   -2.11223e+02   -5.22037e+00    5.65356e-06

           Step           Time
       29995000    59990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09103e+04    6.03909e+04    4.08374e+04    3.69784e+03   -9.55811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83148e+04    3.78133e+05    9.45477e+05   -5.81306e+04   -7.30278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10313e+04   -5.86168e+06    1.18300e+06   -4.67868e+06   -4.14505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.10885e+02    1.84628e+01    5.57755e-06

           Step           Time
       30000000    60000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17403e+04    6.00379e+04    4.08848e+04    3.61811e+03   -9.32057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81046e+04    3.77641e+05    9.46600e+05   -5.80732e+04   -7.30576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12469e+04   -5.86328e+06    1.18204e+06   -4.68124e+06   -4.14494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12783e+02   -2.10470e+02   -4.90004e+01    5.55133e-06

           Step           Time
       30005000    60010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19938e+04    6.03142e+04    4.10959e+04    3.47640e+03   -9.40539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82036e+04    3.78013e+05    9.43036e+05   -5.81285e+04   -7.29683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09184e+04   -5.85731e+06    1.18254e+06   -4.67477e+06   -4.14486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.10870e+02   -2.74532e+01    5.57332e-06

           Step           Time
       30010000    60020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15779e+04    5.98675e+04    4.08017e+04    3.44370e+03   -9.41021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84358e+04    3.78302e+05    9.46835e+05   -5.81219e+04   -7.30811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11436e+04   -5.86524e+06    1.18287e+06   -4.68236e+06   -4.14493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13003e+02   -2.10822e+02   -3.87055e+01    5.58175e-06

           Step           Time
       30015000    60030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16999e+04    6.03402e+04    4.09264e+04    3.71705e+03   -9.40081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81204e+04    3.78158e+05    9.47339e+05   -5.81754e+04   -7.30772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13128e+04   -5.86368e+06    1.17987e+06   -4.68381e+06   -4.14466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12209e+02   -2.11210e+02   -3.10526e+01    5.42487e-06

           Step           Time
       30020000    60040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17087e+04    6.01985e+04    4.09166e+04    3.74979e+03   -9.45469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80213e+04    3.78560e+05    9.48667e+05   -5.81672e+04   -7.31049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13872e+04   -5.86491e+06    1.18466e+06   -4.68025e+06   -4.14468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13476e+02   -2.11150e+02    7.37770e+00    5.54517e-06

           Step           Time
       30025000    60050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11920e+04    6.05255e+04    4.07648e+04    3.75564e+03   -9.50563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83604e+04    3.78349e+05    9.42475e+05   -5.81489e+04   -7.29393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11981e+04   -5.85497e+06    1.18314e+06   -4.67183e+06   -4.14463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.11018e+02   -5.13636e+00    5.56174e-06

           Step           Time
       30030000    60060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15589e+04    6.05417e+04    4.10308e+04    3.71426e+03   -9.45011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.77732e+04    3.77904e+05    9.48571e+05   -5.82089e+04   -7.31081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11206e+04   -5.86625e+06    1.18183e+06   -4.68442e+06   -4.14448e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12727e+02   -2.11453e+02   -6.41054e+00    5.60653e-06

           Step           Time
       30035000    60070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13312e+04    5.99207e+04    4.12048e+04    3.78032e+03   -9.38024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82344e+04    3.77934e+05    9.49583e+05   -5.82578e+04   -7.30907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09389e+04   -5.86378e+06    1.18480e+06   -4.67899e+06   -4.14438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13512e+02   -2.11808e+02    5.35336e+01    5.44122e-06

           Step           Time
       30040000    60080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17535e+04    6.05016e+04    4.12529e+04    3.73591e+03   -9.38869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81480e+04    3.78036e+05    9.45729e+05   -5.81686e+04   -7.30175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09887e+04   -5.85917e+06    1.18515e+06   -4.67402e+06   -4.14435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13605e+02   -2.11160e+02   -4.29310e+01    5.55986e-06

           Step           Time
       30045000    60090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15741e+04    5.95146e+04    4.14945e+04    3.67810e+03   -9.45776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84204e+04    3.78013e+05    9.46707e+05   -5.81562e+04   -7.30580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09337e+04   -5.86308e+06    1.18474e+06   -4.67834e+06   -4.14422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13497e+02   -2.11071e+02   -5.21993e-01    5.68789e-06

           Step           Time
       30050000    60100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13124e+04    5.99824e+04    4.09618e+04    3.64819e+03   -9.43347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84855e+04    3.78542e+05    9.48867e+05   -5.81934e+04   -7.30997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09610e+04   -5.86483e+06    1.18465e+06   -4.68018e+06   -4.14413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.11341e+02    6.00094e+01    5.67610e-06

           Step           Time
       30055000    60110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19745e+04    6.04209e+04    4.10953e+04    3.59546e+03   -9.54744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83308e+04    3.77893e+05    9.43514e+05   -5.81258e+04   -7.29573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13899e+04   -5.85519e+06    1.18609e+06   -4.66909e+06   -4.14408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13855e+02   -2.10850e+02   -4.08396e+01    5.54192e-06

           Step           Time
       30060000    60120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16732e+04    5.93166e+04    4.10480e+04    3.79453e+03   -9.58924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81957e+04    3.79126e+05    9.47791e+05   -5.81133e+04   -7.30583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10667e+04   -5.86152e+06    1.18260e+06   -4.67892e+06   -4.14403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.10760e+02   -2.20238e+01    5.67745e-06

           Step           Time
       30065000    60130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21114e+04    5.98902e+04    4.10967e+04    3.59363e+03   -9.48206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81153e+04    3.78577e+05    9.43428e+05   -5.81400e+04   -7.29707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11909e+04   -5.85669e+06    1.18239e+06   -4.67430e+06   -4.14392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.10954e+02   -5.62037e+01    5.68663e-06

           Step           Time
       30070000    60140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17480e+04    6.02321e+04    4.15939e+04    3.54699e+03   -9.59689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81994e+04    3.78050e+05    9.44778e+05   -5.81627e+04   -7.30464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06837e+04   -5.86356e+06    1.18495e+06   -4.67861e+06   -4.14389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13554e+02   -2.11118e+02   -1.49550e+01    5.54306e-06

           Step           Time
       30075000    60150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14847e+04    5.98344e+04    4.10144e+04    3.60900e+03   -9.48760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84900e+04    3.78757e+05    9.42841e+05   -5.81720e+04   -7.29964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10657e+04   -5.86020e+06    1.18172e+06   -4.67848e+06   -4.14378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12698e+02   -2.11185e+02   -7.34575e+00    5.60571e-06

           Step           Time
       30080000    60160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17320e+04    5.93918e+04    4.12546e+04    3.65480e+03   -9.40490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83135e+04    3.79103e+05    9.46573e+05   -5.81311e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09479e+04   -5.86193e+06    1.18319e+06   -4.67873e+06   -4.14367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.10889e+02   -3.15580e+01    5.62201e-06

           Step           Time
       30085000    60170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18456e+04    5.99582e+04    4.10470e+04    3.90777e+03   -9.39066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81595e+04    3.78271e+05    9.47888e+05   -5.81049e+04   -7.30317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10823e+04   -5.85850e+06    1.18612e+06   -4.67239e+06   -4.14360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13861e+02   -2.10699e+02    2.74071e+01    5.68251e-06

           Step           Time
       30090000    60180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12406e+04    5.95796e+04    4.10662e+04    3.68991e+03   -9.24333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82672e+04    3.78823e+05    9.44951e+05   -5.81311e+04   -7.30184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10304e+04   -5.86057e+06    1.17915e+06   -4.68142e+06   -4.14351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12018e+02   -2.10889e+02   -2.21207e+01    5.50819e-06

           Step           Time
       30095000    60190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14513e+04    6.02310e+04    4.09585e+04    3.66429e+03   -9.37655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82025e+04    3.77476e+05    9.46348e+05   -5.81601e+04   -7.30241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11265e+04   -5.86049e+06    1.18174e+06   -4.67875e+06   -4.14344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.11099e+02   -3.32717e+00    5.69662e-06

           Step           Time
       30100000    60200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15190e+04    6.06112e+04    4.13637e+04    3.63076e+03   -9.53703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84001e+04    3.77922e+05    9.45547e+05   -5.81045e+04   -7.30137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11208e+04   -5.85890e+06    1.18648e+06   -4.67242e+06   -4.14338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13956e+02   -2.10696e+02    7.29016e+00    5.56635e-06

           Step           Time
       30105000    60210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11612e+04    5.99371e+04    4.11734e+04    3.76064e+03   -9.31993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82060e+04    3.78371e+05    9.45598e+05   -5.80916e+04   -7.30398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06212e+04   -5.86257e+06    1.18341e+06   -4.67915e+06   -4.14326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13146e+02   -2.10603e+02   -4.23527e+01    5.53169e-06

           Step           Time
       30110000    60220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17310e+04    5.95304e+04    4.08219e+04    3.80453e+03   -9.41867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80644e+04    3.78676e+05    9.53952e+05   -5.81615e+04   -7.31445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10546e+04   -5.86439e+06    1.18109e+06   -4.68330e+06   -4.14309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12532e+02   -2.11109e+02    6.29939e+01    5.64607e-06

           Step           Time
       30115000    60230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17102e+04    6.05239e+04    4.09147e+04    3.77898e+03   -9.40371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84196e+04    3.78234e+05    9.43888e+05   -5.81618e+04   -7.30500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09600e+04   -5.86413e+06    1.18325e+06   -4.68089e+06   -4.14309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13102e+02   -2.11111e+02   -3.44064e+01    5.50093e-06

           Step           Time
       30120000    60240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17139e+04    6.01193e+04    4.13709e+04    3.74926e+03   -9.40974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83396e+04    3.78564e+05    9.50841e+05   -5.82033e+04   -7.30927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11999e+04   -5.86099e+06    1.18242e+06   -4.67857e+06   -4.14295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.11412e+02    4.70666e+01    5.53221e-06

           Step           Time
       30125000    60250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14576e+04    5.96713e+04    4.10743e+04    3.59806e+03   -9.59281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84471e+04    3.78546e+05    9.48958e+05   -5.82016e+04   -7.30815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10265e+04   -5.86316e+06    1.18112e+06   -4.68204e+06   -4.14293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12540e+02   -2.11400e+02    3.91623e+01    5.55046e-06

           Step           Time
       30130000    60260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18470e+04    6.05899e+04    4.13642e+04    3.69603e+03   -9.50114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79961e+04    3.78081e+05    9.50566e+05   -5.81263e+04   -7.30623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11348e+04   -5.85859e+06    1.18309e+06   -4.67549e+06   -4.14283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.10854e+02    1.82716e+00    5.50983e-06

Writing checkpoint, step 30132300 at Wed Sep 11 22:05:34 2024


           Step           Time
       30135000    60270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14035e+04    5.99380e+04    4.13077e+04    3.75167e+03   -9.46949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81228e+04    3.78489e+05    9.48846e+05   -5.81716e+04   -7.30995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08944e+04   -5.86484e+06    1.18203e+06   -4.68281e+06   -4.14285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12781e+02   -2.11182e+02    1.49848e+00    5.43048e-06

           Step           Time
       30140000    60280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15429e+04    6.03836e+04    4.10700e+04    3.75474e+03   -9.58673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83092e+04    3.78210e+05    9.46784e+05   -5.81787e+04   -7.30388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09936e+04   -5.86060e+06    1.18373e+06   -4.67687e+06   -4.14272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.11234e+02    6.92209e+00    5.59897e-06

           Step           Time
       30145000    60290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20503e+04    5.95180e+04    4.10442e+04    3.68075e+03   -9.51426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82932e+04    3.78491e+05    9.46115e+05   -5.81428e+04   -7.30515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11025e+04   -5.86251e+06    1.18194e+06   -4.68057e+06   -4.14263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12757e+02   -2.10974e+02   -4.62572e+01    5.50031e-06

           Step           Time
       30150000    60300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17059e+04    6.01481e+04    4.10974e+04    3.70440e+03   -9.39728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82488e+04    3.77971e+05    9.46768e+05   -5.80505e+04   -7.30206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14248e+04   -5.85844e+06    1.18280e+06   -4.67564e+06   -4.14252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12985e+02   -2.10305e+02   -1.23122e+01    5.53658e-06

           Step           Time
       30155000    60310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16797e+04    6.01513e+04    4.08360e+04    3.59595e+03   -9.66883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84120e+04    3.78124e+05    9.48873e+05   -5.81671e+04   -7.30634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09007e+04   -5.86160e+06    1.18233e+06   -4.67928e+06   -4.14248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.11150e+02    1.04635e+01    5.47287e-06

           Step           Time
       30160000    60320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19141e+04    6.01077e+04    4.13239e+04    3.53654e+03   -9.53797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79981e+04    3.77809e+05    9.50093e+05   -5.81489e+04   -7.30823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10730e+04   -5.86207e+06    1.18326e+06   -4.67881e+06   -4.14240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.11018e+02    5.69913e+00    5.50794e-06

           Step           Time
       30165000    60330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18438e+04    5.98798e+04    4.10252e+04    3.65937e+03   -9.39547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82723e+04    3.77886e+05    9.45922e+05   -5.81332e+04   -7.30037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08547e+04   -5.85856e+06    1.18300e+06   -4.67556e+06   -4.14226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.10904e+02   -2.26408e+01    5.56666e-06

           Step           Time
       30170000    60340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19036e+04    5.94185e+04    4.07965e+04    3.76157e+03   -9.44413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80749e+04    3.77744e+05    9.50942e+05   -5.81172e+04   -7.31072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10556e+04   -5.86458e+06    1.18171e+06   -4.68288e+06   -4.14218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12694e+02   -2.10788e+02   -3.14102e+00    5.56140e-06

           Step           Time
       30175000    60350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16228e+04    5.97400e+04    4.10363e+04    3.78260e+03   -9.42134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82065e+04    3.78605e+05    9.48352e+05   -5.81455e+04   -7.30548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15179e+04   -5.86018e+06    1.18348e+06   -4.67670e+06   -4.14209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.10993e+02   -1.31904e+01    5.51184e-06

           Step           Time
       30180000    60360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17703e+04    5.97504e+04    4.09096e+04    3.45947e+03   -9.29199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81616e+04    3.79057e+05    9.46974e+05   -5.81289e+04   -7.30322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09175e+04   -5.85964e+06    1.18319e+06   -4.67646e+06   -4.14205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.10873e+02   -3.19379e+01    5.51092e-06

           Step           Time
       30185000    60370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15131e+04    6.01168e+04    4.10780e+04    3.61940e+03   -9.51916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81237e+04    3.78505e+05    9.49692e+05   -5.81347e+04   -7.30859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12970e+04   -5.86230e+06    1.18491e+06   -4.67738e+06   -4.14196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13543e+02   -2.10915e+02    4.10947e+00    5.56509e-06

           Step           Time
       30190000    60380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18982e+04    5.99204e+04    4.10221e+04    3.67116e+03   -9.43704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81924e+04    3.78531e+05    9.50673e+05   -5.81632e+04   -7.30810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11703e+04   -5.86062e+06    1.18113e+06   -4.67949e+06   -4.14180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12541e+02   -2.11122e+02   -5.07100e+00    5.47564e-06

           Step           Time
       30195000    60390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18463e+04    5.98547e+04    4.13888e+04    3.62484e+03   -9.36333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81792e+04    3.78622e+05    9.46464e+05   -5.81381e+04   -7.31070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10034e+04   -5.86722e+06    1.18439e+06   -4.68282e+06   -4.14176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13405e+02   -2.10940e+02   -4.48603e+01    5.50656e-06

           Step           Time
       30200000    60400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18429e+04    6.00275e+04    4.08259e+04    3.68219e+03   -9.46803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82459e+04    3.78148e+05    9.46377e+05   -5.81355e+04   -7.30048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12782e+04   -5.85765e+06    1.18332e+06   -4.67434e+06   -4.14167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13121e+02   -2.10921e+02   -1.78326e+01    5.48120e-06

           Step           Time
       30205000    60410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10246e+04    6.01429e+04    4.11115e+04    3.69714e+03   -9.37113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84434e+04    3.78271e+05    9.49894e+05   -5.81590e+04   -7.30929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10320e+04   -5.86321e+06    1.18292e+06   -4.68028e+06   -4.14160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.11091e+02    3.34823e+01    5.57640e-06

           Step           Time
       30210000    60420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11809e+04    6.00011e+04    4.10557e+04    3.59663e+03   -9.38418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82789e+04    3.78393e+05    9.42981e+05   -5.81679e+04   -7.30189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09023e+04   -5.86305e+06    1.18159e+06   -4.68146e+06   -4.14154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12664e+02   -2.11156e+02   -5.69375e+01    5.48410e-06

           Step           Time
       30215000    60430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19974e+04    6.01115e+04    4.08441e+04    3.70216e+03   -9.36753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80030e+04    3.78228e+05    9.50988e+05   -5.82035e+04   -7.31150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08476e+04   -5.86435e+06    1.18160e+06   -4.68275e+06   -4.14134e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.11414e+02    6.38932e+00    5.47312e-06

           Step           Time
       30220000    60440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16507e+04    5.94243e+04    4.09519e+04    3.80681e+03   -9.42185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82194e+04    3.78815e+05    9.49594e+05   -5.81634e+04   -7.31179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10672e+04   -5.86584e+06    1.18540e+06   -4.68044e+06   -4.14135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13673e+02   -2.11123e+02    3.37488e+01    5.54947e-06

           Step           Time
       30225000    60450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16737e+04    5.99675e+04    4.10535e+04    3.72374e+03   -9.45424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84098e+04    3.78877e+05    9.46842e+05   -5.81015e+04   -7.30157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11752e+04   -5.85740e+06    1.18667e+06   -4.67073e+06   -4.14132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14008e+02   -2.10674e+02    3.17973e+01    5.62116e-06

           Step           Time
       30230000    60460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19026e+04    5.95057e+04    4.10325e+04    3.77189e+03   -9.50623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83538e+04    3.78048e+05    9.46058e+05   -5.80332e+04   -7.29905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13593e+04   -5.85655e+06    1.18462e+06   -4.67193e+06   -4.14123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.10180e+02   -4.05614e+01    5.56115e-06

           Step           Time
       30235000    60470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16359e+04    6.06780e+04    4.07748e+04    3.62478e+03   -9.35274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81778e+04    3.78011e+05    9.47512e+05   -5.81621e+04   -7.30491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11597e+04   -5.86085e+06    1.18462e+06   -4.67623e+06   -4.14103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.11114e+02   -1.83646e+01    5.51447e-06

           Step           Time
       30240000    60480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15177e+04    6.03762e+04    4.08274e+04    3.67952e+03   -9.54208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80898e+04    3.79063e+05    9.48286e+05   -5.81438e+04   -7.30936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10211e+04   -5.86418e+06    1.18063e+06   -4.68355e+06   -4.14091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12409e+02   -2.10981e+02   -3.59977e+01    5.53168e-06

           Step           Time
       30245000    60490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17491e+04    6.02333e+04    4.11490e+04    3.60949e+03   -9.54679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82475e+04    3.77900e+05    9.52820e+05   -5.81735e+04   -7.30810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13034e+04   -5.85880e+06    1.18358e+06   -4.67522e+06   -4.14084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.11196e+02    8.99016e+01    5.62647e-06

           Step           Time
       30250000    60500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14317e+04    5.97435e+04    4.10379e+04    3.61739e+03   -9.42025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81230e+04    3.79549e+05    9.50928e+05   -5.81678e+04   -7.31523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12333e+04   -5.86715e+06    1.18026e+06   -4.68689e+06   -4.14072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12312e+02   -2.11155e+02    2.21891e+01    5.45843e-06

           Step           Time
       30255000    60510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18118e+04    6.00331e+04    4.12024e+04    3.71590e+03   -9.73343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81827e+04    3.77960e+05    9.48403e+05   -5.82207e+04   -7.30433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10311e+04   -5.85994e+06    1.18453e+06   -4.67541e+06   -4.14076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13441e+02   -2.11539e+02    4.03324e+01    5.50618e-06

           Step           Time
       30260000    60520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18075e+04    6.00343e+04    4.11369e+04    3.67988e+03   -9.44610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82044e+04    3.78678e+05    9.48612e+05   -5.81478e+04   -7.30514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09503e+04   -5.85963e+06    1.18228e+06   -4.67734e+06   -4.14068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.11010e+02    2.87689e-01    5.43851e-06

           Step           Time
       30265000    60530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15491e+04    5.99141e+04    4.10737e+04    3.65776e+03   -9.36990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82962e+04    3.79053e+05    9.49703e+05   -5.82208e+04   -7.30740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09433e+04   -5.86080e+06    1.18261e+06   -4.67819e+06   -4.14062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12933e+02   -2.11539e+02    6.68179e+01    5.66446e-06

           Step           Time
       30270000    60540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17362e+04    6.02100e+04    4.11452e+04    3.66655e+03   -9.47693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82028e+04    3.77325e+05    9.47767e+05   -5.82542e+04   -7.30724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08799e+04   -5.86404e+06    1.18409e+06   -4.67995e+06   -4.14057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13324e+02   -2.11781e+02    2.09240e+01    5.54520e-06

           Step           Time
       30275000    60550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18462e+04    6.00542e+04    4.09799e+04    3.67651e+03   -9.42923e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79939e+04    3.77372e+05    9.46867e+05   -5.81525e+04   -7.30295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08057e+04   -5.86094e+06    1.18113e+06   -4.67980e+06   -4.14044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12542e+02   -2.11044e+02   -3.94099e+01    5.46702e-06

           Step           Time
       30280000    60560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17882e+04    5.98905e+04    4.12705e+04    3.72900e+03   -9.47101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82350e+04    3.77356e+05    9.48864e+05   -5.81115e+04   -7.30356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10464e+04   -5.85896e+06    1.18251e+06   -4.67646e+06   -4.14036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12907e+02   -2.10747e+02    2.09421e+01    5.56393e-06

           Step           Time
       30285000    60570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19292e+04    6.01975e+04    4.13019e+04    3.64513e+03   -9.53521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82211e+04    3.77918e+05    9.47388e+05   -5.81570e+04   -7.30093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10464e+04   -5.85697e+06    1.18359e+06   -4.67339e+06   -4.14026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13192e+02   -2.11076e+02    1.48653e+01    5.56299e-06

           Step           Time
       30290000    60580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16323e+04    6.03106e+04    4.10166e+04    3.68161e+03   -9.51801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81882e+04    3.77154e+05    9.47356e+05   -5.81496e+04   -7.30629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10579e+04   -5.86356e+06    1.18221e+06   -4.68135e+06   -4.14022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12828e+02   -2.11023e+02    1.21133e+01    5.53070e-06

           Step           Time
       30295000    60590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17871e+04    6.03173e+04    4.14529e+04    3.76044e+03   -9.48245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81045e+04    3.78384e+05    9.46151e+05   -5.81291e+04   -7.30429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09593e+04   -5.86098e+06    1.18523e+06   -4.67576e+06   -4.14019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13626e+02   -2.10875e+02   -3.04060e+01    5.42059e-06

           Step           Time
       30300000    60600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21017e+04    6.07705e+04    4.08758e+04    3.58154e+03   -9.39048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82868e+04    3.78305e+05    9.46694e+05   -5.81213e+04   -7.30097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13331e+04   -5.85654e+06    1.18550e+06   -4.67104e+06   -4.14004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13698e+02   -2.10818e+02   -1.29611e+01    5.54465e-06

Writing checkpoint, step 30300900 at Wed Sep 11 22:20:34 2024


           Step           Time
       30305000    60610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17964e+04    5.96523e+04    4.10264e+04    3.70398e+03   -9.47259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82916e+04    3.78152e+05    9.50813e+05   -5.81560e+04   -7.30713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08271e+04   -5.86050e+06    1.18397e+06   -4.67653e+06   -4.14000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13293e+02   -2.11069e+02    2.06772e-01    5.50499e-06

           Step           Time
       30310000    60620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15158e+04    5.96805e+04    4.10396e+04    3.68457e+03   -9.39129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83519e+04    3.78779e+05    9.48374e+05   -5.81766e+04   -7.30815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08430e+04   -5.86345e+06    1.17942e+06   -4.68403e+06   -4.13988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12090e+02   -2.11219e+02    2.97899e+01    5.48830e-06

           Step           Time
       30315000    60630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17655e+04    5.96244e+04    4.09771e+04    3.71506e+03   -9.61427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81039e+04    3.77789e+05    9.46723e+05   -5.81547e+04   -7.30733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06944e+04   -5.86570e+06    1.17786e+06   -4.68785e+06   -4.13979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11676e+02   -2.11059e+02   -4.71546e+01    5.54570e-06

           Step           Time
       30320000    60640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19857e+04    5.91611e+04    4.09970e+04    3.54126e+03   -9.37321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80759e+04    3.78001e+05    9.46097e+05   -5.81610e+04   -7.30151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12826e+04   -5.85990e+06    1.17999e+06   -4.67991e+06   -4.13968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12239e+02   -2.11105e+02   -2.69693e+01    5.44713e-06

           Step           Time
       30325000    60650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14707e+04    5.99505e+04    4.13593e+04    3.52686e+03   -9.45059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82742e+04    3.77875e+05    9.48817e+05   -5.81243e+04   -7.30624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06360e+04   -5.86190e+06    1.18397e+06   -4.67793e+06   -4.13968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13294e+02   -2.10839e+02    1.57654e+01    5.53448e-06

           Step           Time
       30330000    60660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18529e+04    5.94882e+04    4.12801e+04    3.57316e+03   -9.65552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82723e+04    3.78821e+05    9.50456e+05   -5.81473e+04   -7.30926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08551e+04   -5.86247e+06    1.18345e+06   -4.67902e+06   -4.13967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13156e+02   -2.11006e+02    2.58503e+01    5.47982e-06

           Step           Time
       30335000    60670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14787e+04    6.01361e+04    4.12268e+04    3.64728e+03   -9.68530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85616e+04    3.78245e+05    9.47694e+05   -5.81651e+04   -7.29977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10322e+04   -5.85560e+06    1.17949e+06   -4.67611e+06   -4.13939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12107e+02   -2.11135e+02    5.96339e+01    5.51784e-06

           Step           Time
       30340000    60680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18805e+04    5.93120e+04    4.11901e+04    3.69475e+03   -9.65709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82624e+04    3.78356e+05    9.48339e+05   -5.81051e+04   -7.30195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13512e+04   -5.85733e+06    1.18150e+06   -4.67582e+06   -4.13941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12640e+02   -2.10700e+02   -6.76741e+00    5.50043e-06

           Step           Time
       30345000    60690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12699e+04    6.03242e+04    4.08764e+04    3.57339e+03   -9.44209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83181e+04    3.78665e+05    9.50329e+05   -5.80916e+04   -7.30721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08851e+04   -5.86051e+06    1.18133e+06   -4.67917e+06   -4.13931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12596e+02   -2.10603e+02    2.99646e+01    5.47545e-06

           Step           Time
       30350000    60700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16365e+04    5.96323e+04    4.09680e+04    3.58003e+03   -9.42792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82960e+04    3.78550e+05    9.44539e+05   -5.81063e+04   -7.30175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10340e+04   -5.86105e+06    1.18411e+06   -4.67694e+06   -4.13932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13331e+02   -2.10709e+02   -5.72092e+00    5.61253e-06

           Step           Time
       30355000    60710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20343e+04    5.96677e+04    4.11936e+04    3.61282e+03   -9.66401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82360e+04    3.78171e+05    9.43513e+05   -5.80442e+04   -7.29837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09886e+04   -5.85866e+06    1.18467e+06   -4.67400e+06   -4.13916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13478e+02   -2.10259e+02   -4.04001e+01    5.43696e-06

           Step           Time
       30360000    60720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17849e+04    6.02343e+04    4.07924e+04    3.58631e+03   -9.55661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83228e+04    3.78198e+05    9.48246e+05   -5.81001e+04   -7.30003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12725e+04   -5.85525e+06    1.17869e+06   -4.67656e+06   -4.13902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11897e+02   -2.10664e+02    1.16692e+01    5.45878e-06

           Step           Time
       30365000    60730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12763e+04    6.01609e+04    4.08882e+04    3.78429e+03   -9.58055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83393e+04    3.78554e+05    9.43216e+05   -5.81290e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13540e+04   -5.86384e+06    1.18339e+06   -4.68044e+06   -4.13904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13141e+02   -2.10874e+02   -5.43651e+01    5.53956e-06

           Step           Time
       30370000    60740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19416e+04    6.01125e+04    4.10189e+04    3.78845e+03   -9.51459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80856e+04    3.78276e+05    9.47474e+05   -5.81418e+04   -7.30390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11964e+04   -5.85966e+06    1.18173e+06   -4.67793e+06   -4.13890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12700e+02   -2.10966e+02   -2.05944e+01    5.48016e-06

           Step           Time
       30375000    60750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17381e+04    6.01579e+04    4.11257e+04    3.61186e+03   -9.51144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83523e+04    3.77741e+05    9.51184e+05   -5.82497e+04   -7.30846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09246e+04   -5.86138e+06    1.18442e+06   -4.67696e+06   -4.13890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13412e+02   -2.11749e+02    7.33641e+01    5.42162e-06

           Step           Time
       30380000    60760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13149e+04    6.04474e+04    4.12064e+04    3.69524e+03   -9.53796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81756e+04    3.78790e+05    9.45065e+05   -5.82069e+04   -7.30154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10751e+04   -5.85952e+06    1.18256e+06   -4.67695e+06   -4.13882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.11438e+02   -3.30460e-01    5.40315e-06

           Step           Time
       30385000    60770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11028e+04    5.99714e+04    4.13959e+04    3.67019e+03   -9.42133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83386e+04    3.78965e+05    9.47190e+05   -5.81061e+04   -7.30811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07868e+04   -5.86422e+06    1.18395e+06   -4.68026e+06   -4.13882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13288e+02   -2.10708e+02    2.38829e+01    5.53584e-06

           Step           Time
       30390000    60780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15348e+04    5.99471e+04    4.11430e+04    3.62468e+03   -9.68087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84675e+04    3.78979e+05    9.52372e+05   -5.81140e+04   -7.30512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11938e+04   -5.85565e+06    1.18231e+06   -4.67334e+06   -4.13874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.10765e+02    9.84430e+01    5.45986e-06

           Step           Time
       30395000    60790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20175e+04    5.99427e+04    4.15296e+04    3.69725e+03   -9.51699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81003e+04    3.78830e+05    9.49164e+05   -5.82081e+04   -7.31310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06868e+04   -5.86685e+06    1.18667e+06   -4.68018e+06   -4.13867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14008e+02   -2.11447e+02   -2.45794e+00    5.47071e-06

           Step           Time
       30400000    60800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15028e+04    5.92682e+04    4.13978e+04    3.53733e+03   -9.56921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81726e+04    3.78933e+05    9.47272e+05   -5.82400e+04   -7.30142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14652e+04   -5.85768e+06    1.18134e+06   -4.67634e+06   -4.13866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12599e+02   -2.11679e+02    4.83845e+01    5.53991e-06

           Step           Time
       30405000    60810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16532e+04    5.99061e+04    4.10951e+04    3.54835e+03   -9.43053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84148e+04    3.78264e+05    9.50307e+05   -5.81134e+04   -7.30832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09210e+04   -5.86175e+06    1.18092e+06   -4.68083e+06   -4.13856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12487e+02   -2.10760e+02    5.26176e+01    5.51747e-06

           Step           Time
       30410000    60820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11769e+04    6.03527e+04    4.12314e+04    3.60241e+03   -9.51447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81095e+04    3.78173e+05    9.51240e+05   -5.82073e+04   -7.31024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10928e+04   -5.86299e+06    1.17991e+06   -4.68308e+06   -4.13843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12219e+02   -2.11441e+02    4.69860e+01    5.45820e-06

           Step           Time
       30415000    60830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13576e+04    6.01121e+04    4.10518e+04    3.76043e+03   -9.50532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82127e+04    3.79517e+05    9.48996e+05   -5.81811e+04   -7.30994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08471e+04   -5.86377e+06    1.18277e+06   -4.68100e+06   -4.13829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.11251e+02    3.78515e+01    5.44869e-06

           Step           Time
       30420000    60840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18978e+04    5.99346e+04    4.12586e+04    3.70269e+03   -9.43477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82164e+04    3.78231e+05    9.42988e+05   -5.80859e+04   -7.29384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10178e+04   -5.85411e+06    1.18467e+06   -4.66944e+06   -4.13831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13479e+02   -2.10562e+02   -4.99673e+01    5.56849e-06

           Step           Time
       30425000    60850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17394e+04    6.01487e+04    4.13507e+04    3.56529e+03   -9.58918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82742e+04    3.78563e+05    9.46034e+05   -5.81034e+04   -7.30164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10109e+04   -5.85865e+06    1.18439e+06   -4.67426e+06   -4.13819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13405e+02   -2.10688e+02   -3.23597e+01    5.55976e-06

           Step           Time
       30430000    60860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14439e+04    6.02492e+04    4.09268e+04    3.64015e+03   -9.30355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84026e+04    3.78364e+05    9.48148e+05   -5.82000e+04   -7.30312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10024e+04   -5.85845e+06    1.18179e+06   -4.67666e+06   -4.13803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.11388e+02    4.00331e+01    5.50543e-06

           Step           Time
       30435000    60870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13514e+04    5.97815e+04    4.08901e+04    3.66109e+03   -9.38470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85605e+04    3.78636e+05    9.51323e+05   -5.81564e+04   -7.30726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10273e+04   -5.85957e+06    1.18124e+06   -4.67833e+06   -4.13798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12570e+02   -2.11072e+02    4.67449e+01    5.48003e-06

           Step           Time
       30440000    60880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22419e+04    6.01812e+04    4.09755e+04    3.74918e+03   -9.43228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80577e+04    3.78877e+05    9.43912e+05   -5.81693e+04   -7.30007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13112e+04   -5.85837e+06    1.18112e+06   -4.67725e+06   -4.13785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12539e+02   -2.11166e+02   -5.95544e+01    5.48533e-06

           Step           Time
       30445000    60890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19651e+04    5.97883e+04    4.11788e+04    3.71940e+03   -9.43689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81112e+04    3.78258e+05    9.46717e+05   -5.81639e+04   -7.30278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08836e+04   -5.85976e+06    1.18198e+06   -4.67778e+06   -4.13783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.11126e+02   -1.19556e+00    5.49027e-06

           Step           Time
       30450000    60900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14768e+04    5.95419e+04    4.10163e+04    3.62843e+03   -9.39490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83386e+04    3.78766e+05    9.46380e+05   -5.81282e+04   -7.30772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10822e+04   -5.86501e+06    1.18346e+06   -4.68155e+06   -4.13776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13158e+02   -2.10867e+02   -3.19401e+01    5.50672e-06

           Step           Time
       30455000    60910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15342e+04    5.94533e+04    4.14234e+04    3.64301e+03   -9.51567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82064e+04    3.77420e+05    9.44430e+05   -5.82202e+04   -7.30564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09516e+04   -5.86632e+06    1.18136e+06   -4.68496e+06   -4.13771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12602e+02   -2.11535e+02   -3.31364e+01    5.43899e-06

           Step           Time
       30460000    60920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11905e+04    5.94937e+04    4.10824e+04    3.60870e+03   -9.49206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83032e+04    3.78205e+05    9.47477e+05   -5.81958e+04   -7.30660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10181e+04   -5.86391e+06    1.18204e+06   -4.68186e+06   -4.13766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12783e+02   -2.11358e+02   -1.19298e+01    5.50436e-06

           Step           Time
       30465000    60930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17775e+04    5.96689e+04    4.08817e+04    3.54376e+03   -9.29693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81400e+04    3.77427e+05    9.45803e+05   -5.81099e+04   -7.30175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12082e+04   -5.86070e+06    1.18207e+06   -4.67863e+06   -4.13752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.10735e+02   -2.46606e+01    5.52608e-06

Writing checkpoint, step 30469500 at Wed Sep 11 22:35:34 2024


           Step           Time
       30470000    60940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17626e+04    5.96999e+04    4.12650e+04    3.64692e+03   -9.34697e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81956e+04    3.78699e+05    9.52712e+05   -5.81137e+04   -7.31080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10782e+04   -5.86120e+06    1.18221e+06   -4.67898e+06   -4.13740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12828e+02   -2.10762e+02    6.47274e+01    5.50389e-06

           Step           Time
       30475000    60950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19985e+04    6.02087e+04    4.13911e+04    3.70460e+03   -9.53693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80496e+04    3.77982e+05    9.43666e+05   -5.81587e+04   -7.30103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11932e+04   -5.86054e+06    1.18223e+06   -4.67830e+06   -4.13729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12834e+02   -2.11089e+02   -4.25747e+01    5.40048e-06

           Step           Time
       30480000    60960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16453e+04    5.97647e+04    4.13604e+04    3.54474e+03   -9.31041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80852e+04    3.78603e+05    9.45631e+05   -5.80817e+04   -7.29939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10399e+04   -5.85711e+06    1.18100e+06   -4.67611e+06   -4.13728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12507e+02   -2.10531e+02   -5.10431e+01    5.52493e-06

           Step           Time
       30485000    60970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14277e+04    5.98080e+04    4.09474e+04    3.67396e+03   -9.39605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82032e+04    3.78763e+05    9.47516e+05   -5.81624e+04   -7.30405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11626e+04   -5.86011e+06    1.18234e+06   -4.67777e+06   -4.13720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12861e+02   -2.11116e+02    4.45861e+01    5.44918e-06

           Step           Time
       30490000    60980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14116e+04    6.01936e+04    4.09811e+04    3.64281e+03   -9.50763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84453e+04    3.78071e+05    9.46919e+05   -5.82340e+04   -7.30717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08641e+04   -5.86439e+06    1.18393e+06   -4.68046e+06   -4.13710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.11635e+02    1.50985e+01    5.48221e-06

           Step           Time
       30495000    60990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17625e+04    6.02326e+04    4.11639e+04    3.75291e+03   -9.44558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79464e+04    3.78353e+05    9.50102e+05   -5.81162e+04   -7.31133e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08010e+04   -5.86478e+06    1.18187e+06   -4.68291e+06   -4.13692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12737e+02   -2.10781e+02   -3.42305e+01    5.47866e-06

           Step           Time
       30500000    61000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15056e+04    5.98942e+04    4.10101e+04    3.75849e+03   -9.55260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81126e+04    3.78986e+05    9.48766e+05   -5.81253e+04   -7.31174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10833e+04   -5.86630e+06    1.18337e+06   -4.68294e+06   -4.13689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13134e+02   -2.10847e+02   -2.66520e+01    5.50318e-06

           Step           Time
       30505000    61010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18366e+04    5.98717e+04    4.10207e+04    3.57717e+03   -9.64004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81404e+04    3.78770e+05    9.48844e+05   -5.81688e+04   -7.30940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06356e+04   -5.86451e+06    1.18298e+06   -4.68153e+06   -4.13692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.11162e+02   -5.16621e+00    5.53224e-06

           Step           Time
       30510000    61020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18390e+04    6.02097e+04    4.07626e+04    3.62920e+03   -9.45448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82629e+04    3.78926e+05    9.48537e+05   -5.82098e+04   -7.31226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07835e+04   -5.86697e+06    1.18561e+06   -4.68136e+06   -4.13678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13728e+02   -2.11459e+02   -7.15966e+00    5.60098e-06

           Step           Time
       30515000    61030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15757e+04    6.01492e+04    4.09993e+04    3.57902e+03   -9.60483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82554e+04    3.78342e+05    9.50864e+05   -5.82050e+04   -7.31077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11498e+04   -5.86367e+06    1.18475e+06   -4.67891e+06   -4.13666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13501e+02   -2.11425e+02    5.91881e+01    5.53009e-06

           Step           Time
       30520000    61040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13751e+04    5.93781e+04    4.14346e+04    3.64860e+03   -9.50754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81430e+04    3.78410e+05    9.43746e+05   -5.81947e+04   -7.30613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08382e+04   -5.86686e+06    1.18265e+06   -4.68422e+06   -4.13664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12943e+02   -2.11350e+02   -7.40764e+01    5.55771e-06

           Step           Time
       30525000    61050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15730e+04    6.05273e+04    4.10986e+04    3.50408e+03   -9.80729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81828e+04    3.78768e+05    9.45642e+05   -5.81736e+04   -7.30197e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08770e+04   -5.85978e+06    1.18510e+06   -4.67469e+06   -4.13648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13591e+02   -2.11197e+02   -2.17423e+01    5.64981e-06

           Step           Time
       30530000    61060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15354e+04    6.04693e+04    4.09638e+04    3.80235e+03   -9.69318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81825e+04    3.77467e+05    9.50597e+05   -5.81258e+04   -7.30653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12122e+04   -5.86012e+06    1.18173e+06   -4.67839e+06   -4.13641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12700e+02   -2.10851e+02    1.40893e+01    5.42860e-06

           Step           Time
       30535000    61070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18973e+04    5.99834e+04    4.09187e+04    3.68520e+03   -9.54915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84169e+04    3.78563e+05    9.48780e+05   -5.81925e+04   -7.30773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10510e+04   -5.86217e+06    1.18645e+06   -4.67573e+06   -4.13637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13948e+02   -2.11334e+02    5.05308e+00    5.51305e-06

           Step           Time
       30540000    61080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18183e+04    5.97992e+04    4.10785e+04    3.46879e+03   -9.51091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82264e+04    3.78295e+05    9.45585e+05   -5.81168e+04   -7.30214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10837e+04   -5.86041e+06    1.18248e+06   -4.67793e+06   -4.13632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.10785e+02   -4.34902e+01    5.48295e-06

           Step           Time
       30545000    61090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16278e+04    5.95674e+04    4.12729e+04    3.70438e+03   -9.41721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82181e+04    3.78225e+05    9.49787e+05   -5.81896e+04   -7.30598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11775e+04   -5.86001e+06    1.17952e+06   -4.68049e+06   -4.13618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12115e+02   -2.11313e+02    4.22017e+01    5.51297e-06

           Step           Time
       30550000    61100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16170e+04    5.98949e+04    4.11787e+04    3.59353e+03   -9.27863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81829e+04    3.77852e+05    9.47997e+05   -5.81850e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12666e+04   -5.86124e+06    1.18102e+06   -4.68022e+06   -4.13611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12513e+02   -2.11280e+02    1.19859e+01    5.53566e-06

           Step           Time
       30555000    61110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14316e+04    6.05980e+04    4.12351e+04    3.75530e+03   -9.44390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85268e+04    3.77673e+05    9.47710e+05   -5.81595e+04   -7.30311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11642e+04   -5.85862e+06    1.18346e+06   -4.67515e+06   -4.13601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13159e+02   -2.11095e+02    2.09158e+01    5.52818e-06

           Step           Time
       30560000    61120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16819e+04    5.94842e+04    4.07834e+04    3.66506e+03   -9.49063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80317e+04    3.79142e+05    9.51291e+05   -5.81310e+04   -7.30807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11781e+04   -5.86044e+06    1.18462e+06   -4.67581e+06   -4.13609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.10888e+02    1.94712e+01    5.47937e-06

           Step           Time
       30565000    61130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15740e+04    5.99892e+04    4.11873e+04    3.69925e+03   -9.53011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83181e+04    3.78435e+05    9.54776e+05   -5.82514e+04   -7.31485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09339e+04   -5.86372e+06    1.18246e+06   -4.68127e+06   -4.13583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12892e+02   -2.11761e+02    1.11170e+02    5.52579e-06

           Step           Time
       30570000    61140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14098e+04    6.00450e+04    4.11202e+04    3.92483e+03   -9.55488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81944e+04    3.78860e+05    9.47569e+05   -5.81663e+04   -7.30484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07370e+04   -5.86070e+06    1.18239e+06   -4.67831e+06   -4.13590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.11144e+02    2.38575e+01    5.48968e-06

           Step           Time
       30575000    61150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09344e+04    6.05632e+04    4.11516e+04    3.65583e+03   -9.66190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84474e+04    3.78235e+05    9.48758e+05   -5.81760e+04   -7.30611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10308e+04   -5.86117e+06    1.18267e+06   -4.67850e+06   -4.13578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.11214e+02    5.14694e+01    5.56790e-06

           Step           Time
       30580000    61160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22737e+04    6.01625e+04    4.08747e+04    3.65337e+03   -9.64065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82040e+04    3.78791e+05    9.46331e+05   -5.81280e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12800e+04   -5.85978e+06    1.18354e+06   -4.67624e+06   -4.13567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13179e+02   -2.10867e+02   -3.42894e+01    5.50816e-06

           Step           Time
       30585000    61170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18670e+04    6.03337e+04    4.10059e+04    3.64795e+03   -9.64822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79108e+04    3.78916e+05    9.48204e+05   -5.81730e+04   -7.30595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11039e+04   -5.86078e+06    1.18252e+06   -4.67826e+06   -4.13564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.11193e+02   -1.70021e+01    5.55799e-06

           Step           Time
       30590000    61180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13300e+04    5.91764e+04    4.11334e+04    3.69903e+03   -9.65982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85125e+04    3.78887e+05    9.49451e+05   -5.81518e+04   -7.31187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06490e+04   -5.86685e+06    1.18245e+06   -4.68440e+06   -4.13559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12891e+02   -2.11039e+02   -5.62503e-01    5.43514e-06

           Step           Time
       30595000    61190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18270e+04    5.98978e+04    4.11204e+04    3.74797e+03   -9.61619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83447e+04    3.78212e+05    9.48298e+05   -5.81173e+04   -7.30242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14410e+04   -5.85726e+06    1.18143e+06   -4.67583e+06   -4.13552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12622e+02   -2.10789e+02    1.11107e+01    5.44467e-06

           Step           Time
       30600000    61200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19113e+04    5.97712e+04    4.09132e+04    3.39726e+03   -9.45694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81613e+04    3.79144e+05    9.46456e+05   -5.80977e+04   -7.30765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10824e+04   -5.86437e+06    1.18503e+06   -4.67934e+06   -4.13552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13573e+02   -2.10647e+02   -5.62830e+01    5.45172e-06

           Step           Time
       30605000    61210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15067e+04    5.89575e+04    4.11825e+04    3.58588e+03   -9.50128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82495e+04    3.79247e+05    9.46252e+05   -5.81531e+04   -7.30442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13276e+04   -5.86177e+06    1.18145e+06   -4.68032e+06   -4.13549e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12626e+02   -2.11048e+02   -1.59620e+01    5.51515e-06

           Step           Time
       30610000    61220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16831e+04    5.93644e+04    4.11437e+04    3.74691e+03   -9.64357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82087e+04    3.78477e+05    9.51227e+05   -5.82445e+04   -7.31255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07747e+04   -5.86582e+06    1.18497e+06   -4.68085e+06   -4.13538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13557e+02   -2.11711e+02    2.66670e+01    5.50231e-06

           Step           Time
       30615000    61230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13840e+04    5.99035e+04    4.12073e+04    3.68853e+03   -9.66634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80831e+04    3.78908e+05    9.50352e+05   -5.81304e+04   -7.31165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11283e+04   -5.86479e+06    1.18308e+06   -4.68171e+06   -4.13528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.10883e+02    2.61372e+01    5.52309e-06

           Step           Time
       30620000    61240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11771e+04    6.02508e+04    4.10909e+04    3.68318e+03   -9.54514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84144e+04    3.78247e+05    9.46872e+05   -5.81366e+04   -7.30353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08147e+04   -5.86066e+06    1.18253e+06   -4.67813e+06   -4.13514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.10929e+02    2.70230e+01    5.54692e-06

           Step           Time
       30625000    61250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16502e+04    6.00661e+04    4.09628e+04    3.62274e+03   -9.65305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82327e+04    3.78108e+05    9.51182e+05   -5.80926e+04   -7.30644e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10530e+04   -5.85930e+06    1.18085e+06   -4.67846e+06   -4.13508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.10610e+02    3.20250e+01    5.50145e-06

           Step           Time
       30630000    61260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18041e+04    6.01344e+04    4.07798e+04    3.72488e+03   -9.71880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82280e+04    3.79289e+05    9.49525e+05   -5.81445e+04   -7.30401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11374e+04   -5.85725e+06    1.18470e+06   -4.67255e+06   -4.13506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13486e+02   -2.10986e+02    1.05678e+01    5.53406e-06

           Step           Time
       30635000    61270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19047e+04    6.04206e+04    4.07632e+04    3.73529e+03   -9.33579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81842e+04    3.78685e+05    9.46403e+05   -5.81228e+04   -7.30192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08363e+04   -5.85844e+06    1.18198e+06   -4.67646e+06   -4.13496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.10829e+02   -1.24400e+01    5.51017e-06

Writing checkpoint, step 30638300 at Wed Sep 11 22:50:34 2024


           Step           Time
       30640000    61280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13276e+04    6.00449e+04    4.09418e+04    3.64902e+03   -9.43655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83898e+04    3.79401e+05    9.47616e+05   -5.81500e+04   -7.30693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11947e+04   -5.86195e+06    1.18409e+06   -4.67785e+06   -4.13485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13326e+02   -2.11026e+02    1.85462e+01    5.42071e-06

           Step           Time
       30645000    61290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20950e+04    6.04713e+04    4.12372e+04    3.70824e+03   -9.48967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81047e+04    3.78629e+05    9.46701e+05   -5.81894e+04   -7.30275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09384e+04   -5.85854e+06    1.18393e+06   -4.67461e+06   -4.13471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13283e+02   -2.11312e+02   -8.89147e+00    5.55852e-06

           Step           Time
       30650000    61300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18743e+04    5.94847e+04    4.11414e+04    3.69247e+03   -9.49430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82961e+04    3.79029e+05    9.46191e+05   -5.81678e+04   -7.30711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12185e+04   -5.86384e+06    1.18516e+06   -4.67868e+06   -4.13470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13609e+02   -2.11154e+02   -9.04490e+00    5.52123e-06

           Step           Time
       30655000    61310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18046e+04    6.08785e+04    4.09918e+04    3.68336e+03   -9.47767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81454e+04    3.77940e+05    9.50370e+05   -5.81757e+04   -7.30578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12573e+04   -5.85836e+06    1.18450e+06   -4.67387e+06   -4.13466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.11212e+02    4.01088e+01    5.54977e-06

           Step           Time
       30660000    61320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15633e+04    5.97093e+04    4.10310e+04    3.75340e+03   -9.60913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81013e+04    3.78405e+05    9.48028e+05   -5.82626e+04   -7.30898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08662e+04   -5.86540e+06    1.18049e+06   -4.68491e+06   -4.13458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12373e+02   -2.11843e+02    3.22864e+01    5.54327e-06

           Step           Time
       30665000    61330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12819e+04    6.00641e+04    4.13856e+04    3.55410e+03   -9.51761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83055e+04    3.78680e+05    9.47212e+05   -5.81792e+04   -7.30611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08770e+04   -5.86245e+06    1.18250e+06   -4.67995e+06   -4.13452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.11237e+02   -9.63724e+00    5.57944e-06

           Step           Time
       30670000    61340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16559e+04    6.03578e+04    4.10119e+04    3.68958e+03   -9.33992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82721e+04    3.78684e+05    9.45513e+05   -5.82379e+04   -7.30454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14109e+04   -5.86152e+06    1.18400e+06   -4.67752e+06   -4.13437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13301e+02   -2.11663e+02    4.87369e+00    5.54879e-06

           Step           Time
       30675000    61350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19020e+04    6.01434e+04    4.12586e+04    3.68811e+03   -9.45445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81330e+04    3.78519e+05    9.47690e+05   -5.81597e+04   -7.30407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11293e+04   -5.85922e+06    1.18222e+06   -4.67700e+06   -4.13436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12831e+02   -2.11096e+02   -8.23546e+00    5.54128e-06

           Step           Time
       30680000    61360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14620e+04    6.02892e+04    4.09740e+04    3.71087e+03   -9.43102e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84677e+04    3.78823e+05    9.47716e+05   -5.81222e+04   -7.30471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08865e+04   -5.85994e+06    1.18359e+06   -4.67635e+06   -4.13423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13192e+02   -2.10824e+02    2.34599e+01    5.48602e-06

           Step           Time
       30685000    61370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15694e+04    5.97759e+04    4.10795e+04    3.62647e+03   -9.63291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82534e+04    3.78785e+05    9.48783e+05   -5.82228e+04   -7.30952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11731e+04   -5.86433e+06    1.17945e+06   -4.68488e+06   -4.13414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12097e+02   -2.11554e+02    5.00316e+00    5.34115e-06

           Step           Time
       30690000    61380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17641e+04    6.02786e+04    4.10455e+04    3.65232e+03   -9.55327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80662e+04    3.77646e+05    9.42764e+05   -5.82056e+04   -7.29908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10142e+04   -5.86061e+06    1.18403e+06   -4.67658e+06   -4.13416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13310e+02   -2.11429e+02   -6.17773e+01    5.47677e-06

           Step           Time
       30695000    61390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15009e+04    5.98348e+04    4.11545e+04    3.64037e+03   -9.47921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81146e+04    3.78007e+05    9.44958e+05   -5.80668e+04   -7.30523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07853e+04   -5.86478e+06    1.18404e+06   -4.68073e+06   -4.13403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13313e+02   -2.10423e+02   -7.45056e+01    5.54556e-06

           Step           Time
       30700000    61400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15195e+04    5.93982e+04    4.08593e+04    3.67643e+03   -9.50404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82712e+04    3.78304e+05    9.41724e+05   -5.82003e+04   -7.29689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10265e+04   -5.85982e+06    1.18149e+06   -4.67833e+06   -4.13398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12637e+02   -2.11390e+02   -1.15829e+01    5.52496e-06

           Step           Time
       30705000    61410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14517e+04    6.04985e+04    4.08551e+04    3.59126e+03   -9.50887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82779e+04    3.78184e+05    9.47102e+05   -5.80465e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11742e+04   -5.86416e+06    1.18313e+06   -4.68104e+06   -4.13385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.10276e+02   -1.12288e+01    5.50313e-06

           Step           Time
       30710000    61420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15475e+04    6.03525e+04    4.08894e+04    3.69473e+03   -9.57008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82404e+04    3.78051e+05    9.50552e+05   -5.81603e+04   -7.30925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09525e+04   -5.86271e+06    1.18338e+06   -4.67933e+06   -4.13381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.11100e+02    4.97703e+01    5.43326e-06

           Step           Time
       30715000    61430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12873e+04    5.95462e+04    4.08423e+04    3.59398e+03   -9.61506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83577e+04    3.78702e+05    9.47033e+05   -5.81991e+04   -7.30727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10200e+04   -5.86470e+06    1.18417e+06   -4.68053e+06   -4.13369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13346e+02   -2.11382e+02   -2.35976e+00    5.44312e-06

           Step           Time
       30720000    61440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14736e+04    6.00114e+04    4.09180e+04    3.61565e+03   -9.79761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83877e+04    3.78723e+05    9.50036e+05   -5.81645e+04   -7.31255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09672e+04   -5.86638e+06    1.18384e+06   -4.68254e+06   -4.13367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13259e+02   -2.11131e+02    2.06606e+00    5.44712e-06

           Step           Time
       30725000    61450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17893e+04    6.03650e+04    4.07935e+04    3.66115e+03   -9.44596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80802e+04    3.78328e+05    9.43805e+05   -5.81848e+04   -7.30243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12046e+04   -5.86204e+06    1.18172e+06   -4.68032e+06   -4.13348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12697e+02   -2.11278e+02   -4.19613e+01    5.50778e-06

           Step           Time
       30730000    61460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16570e+04    5.97215e+04    4.06568e+04    3.62021e+03   -9.47752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84272e+04    3.79590e+05    9.43355e+05   -5.82005e+04   -7.30101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11939e+04   -5.86046e+06    1.18103e+06   -4.67944e+06   -4.13345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12515e+02   -2.11392e+02   -4.78653e+01    5.42737e-06

           Step           Time
       30735000    61470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12665e+04    5.98206e+04    4.09260e+04    3.56202e+03   -9.55276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83364e+04    3.80244e+05    9.52433e+05   -5.81383e+04   -7.30978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11153e+04   -5.85976e+06    1.18385e+06   -4.67591e+06   -4.13343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13263e+02   -2.10941e+02    7.07315e+01    5.56106e-06

           Step           Time
       30740000    61480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18258e+04    5.96647e+04    4.13234e+04    3.59600e+03   -9.66541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81776e+04    3.78941e+05    9.47170e+05   -5.81493e+04   -7.30547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10930e+04   -5.86149e+06    1.18176e+06   -4.67973e+06   -4.13335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12709e+02   -2.11020e+02   -1.46248e+01    5.43913e-06

           Step           Time
       30745000    61490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18364e+04    5.97148e+04    4.08223e+04    3.52025e+03   -9.31801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81989e+04    3.78899e+05    9.46238e+05   -5.81956e+04   -7.30778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10271e+04   -5.86504e+06    1.18419e+06   -4.68084e+06   -4.13331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13352e+02   -2.11356e+02   -2.24184e+01    5.46322e-06

           Step           Time
       30750000    61500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15154e+04    5.95836e+04    4.13820e+04    3.74942e+03   -9.44844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82940e+04    3.79398e+05    9.50818e+05   -5.81034e+04   -7.31158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06585e+04   -5.86374e+06    1.18215e+06   -4.68159e+06   -4.13317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12811e+02   -2.10688e+02   -1.17389e+01    5.45782e-06

           Step           Time
       30755000    61510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16882e+04    5.97161e+04    4.09781e+04    3.62557e+03   -9.57556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82009e+04    3.79389e+05    9.45732e+05   -5.81412e+04   -7.30364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15808e+04   -5.86045e+06    1.18411e+06   -4.67634e+06   -4.13319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13329e+02   -2.10962e+02   -1.69189e+00    5.48551e-06

           Step           Time
       30760000    61520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19894e+04    6.03684e+04    4.13162e+04    3.71899e+03   -9.50827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81350e+04    3.79080e+05    9.47261e+05   -5.81414e+04   -7.30470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10667e+04   -5.85941e+06    1.18300e+06   -4.67641e+06   -4.13296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.10963e+02    7.65273e+00    5.47148e-06

           Step           Time
       30765000    61530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16102e+04    5.98260e+04    4.11054e+04    3.73256e+03   -9.65183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84366e+04    3.79072e+05    9.49827e+05   -5.81418e+04   -7.30868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08173e+04   -5.86205e+06    1.18233e+06   -4.67972e+06   -4.13295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12860e+02   -2.10966e+02    4.13186e+01    5.50377e-06

           Step           Time
       30770000    61540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17920e+04    5.99108e+04    4.12511e+04    3.71787e+03   -9.45413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81647e+04    3.79551e+05    9.45211e+05   -5.82195e+04   -7.30382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07003e+04   -5.86120e+06    1.18153e+06   -4.67967e+06   -4.13282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12647e+02   -2.11530e+02   -2.49676e+01    5.46563e-06

           Step           Time
       30775000    61550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18198e+04    6.02863e+04    4.08194e+04    3.55330e+03   -9.70979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81418e+04    3.78640e+05    9.47310e+05   -5.81447e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09508e+04   -5.86176e+06    1.18449e+06   -4.67728e+06   -4.13278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.10987e+02   -2.85000e+00    5.46920e-06

           Step           Time
       30780000    61560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17603e+04    6.02104e+04    4.14643e+04    3.63565e+03   -9.58258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82395e+04    3.77914e+05    9.45663e+05   -5.82093e+04   -7.30249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09352e+04   -5.86046e+06    1.18703e+06   -4.67343e+06   -4.13274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14103e+02   -2.11456e+02   -2.32309e+01    5.47386e-06

           Step           Time
       30785000    61570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15937e+04    5.98374e+04    4.13146e+04    3.77963e+03   -9.47328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82171e+04    3.77832e+05    9.45044e+05   -5.81760e+04   -7.30168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11568e+04   -5.86056e+06    1.17972e+06   -4.68083e+06   -4.13258e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12170e+02   -2.11214e+02   -3.39916e+01    5.54633e-06

           Step           Time
       30790000    61580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18992e+04    6.02346e+04    4.07781e+04    3.43644e+03   -9.47557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83799e+04    3.78132e+05    9.45692e+05   -5.82187e+04   -7.29963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13330e+04   -5.85744e+06    1.18395e+06   -4.67348e+06   -4.13246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.11524e+02    1.80550e+01    5.53136e-06

           Step           Time
       30795000    61590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16051e+04    6.05320e+04    4.12127e+04    3.85041e+03   -9.58503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81254e+04    3.78493e+05    9.48541e+05   -5.82019e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13158e+04   -5.85843e+06    1.18158e+06   -4.67685e+06   -4.13241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.11402e+02    4.61435e+01    5.57020e-06

           Step           Time
       30800000    61600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12224e+04    5.96270e+04    4.11452e+04    3.64390e+03   -9.64392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83728e+04    3.78446e+05    9.47479e+05   -5.81853e+04   -7.30533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12549e+04   -5.86197e+06    1.17866e+06   -4.68331e+06   -4.13226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11888e+02   -2.11282e+02    4.94751e+01    5.51179e-06

           Step           Time
       30805000    61610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11904e+04    6.02003e+04    4.08461e+04    3.67405e+03   -9.66283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80961e+04    3.78762e+05    9.46427e+05   -5.81460e+04   -7.30527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06563e+04   -5.86322e+06    1.18188e+06   -4.68134e+06   -4.13216e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12741e+02   -2.10997e+02   -2.09450e+01    5.43306e-06

Writing checkpoint, step 30806700 at Wed Sep 11 23:05:33 2024


           Step           Time
       30810000    61620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20735e+04    6.01434e+04    4.11493e+04    3.75314e+03   -9.52333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81528e+04    3.78598e+05    9.43352e+05   -5.80878e+04   -7.30019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12056e+04   -5.85937e+06    1.18422e+06   -4.67515e+06   -4.13213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13360e+02   -2.10575e+02   -8.30529e+01    5.42195e-06

           Step           Time
       30815000    61630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.08119e+04    5.95912e+04    4.11191e+04    3.68355e+03   -9.53230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84800e+04    3.79538e+05    9.48120e+05   -5.81650e+04   -7.30952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11682e+04   -5.86470e+06    1.18111e+06   -4.68359e+06   -4.13205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12537e+02   -2.11134e+02    2.48645e+01    5.51653e-06

           Step           Time
       30820000    61640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16551e+04    5.99161e+04    4.09868e+04    3.66354e+03   -9.63476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83418e+04    3.78259e+05    9.48618e+05   -5.80817e+04   -7.30486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09413e+04   -5.86019e+06    1.18322e+06   -4.67697e+06   -4.13206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13094e+02   -2.10531e+02    3.41133e+01    5.43002e-06

           Step           Time
       30825000    61650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18769e+04    6.01612e+04    4.09978e+04    3.57599e+03   -9.55231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82199e+04    3.77970e+05    9.44112e+05   -5.80783e+04   -7.29749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12630e+04   -5.85694e+06    1.18197e+06   -4.67498e+06   -4.13191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12763e+02   -2.10506e+02   -5.97342e+01    5.46756e-06

           Step           Time
       30830000    61660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20185e+04    6.05233e+04    4.08525e+04    3.53302e+03   -9.63829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81398e+04    3.78057e+05    9.48632e+05   -5.80904e+04   -7.30300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09194e+04   -5.85805e+06    1.18283e+06   -4.67522e+06   -4.13178e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12993e+02   -2.10594e+02   -1.38460e+01    5.50937e-06

           Step           Time
       30835000    61670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20991e+04    5.97682e+04    4.11730e+04    3.69386e+03   -9.55162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84172e+04    3.77090e+05    9.48293e+05   -5.81305e+04   -7.30619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10184e+04   -5.86232e+06    1.18154e+06   -4.68079e+06   -4.13173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12649e+02   -2.10884e+02    2.54877e+01    5.54921e-06

           Step           Time
       30840000    61680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15790e+04    6.06317e+04    4.09623e+04    3.60473e+03   -9.69641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82720e+04    3.78425e+05    9.48675e+05   -5.82118e+04   -7.30661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11098e+04   -5.86126e+06    1.18512e+06   -4.67614e+06   -4.13158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13598e+02   -2.11474e+02    1.17760e+01    5.63799e-06

           Step           Time
       30845000    61690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20916e+04    5.91251e+04    4.11353e+04    3.48295e+03   -9.37825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79715e+04    3.78174e+05    9.48056e+05   -5.81765e+04   -7.30907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08846e+04   -5.86571e+06    1.18062e+06   -4.68509e+06   -4.13161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12407e+02   -2.11218e+02   -4.77155e+01    5.53791e-06

           Step           Time
       30850000    61700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14588e+04    5.99693e+04    4.09413e+04    3.66279e+03   -9.40975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83721e+04    3.78332e+05    9.41058e+05   -5.81028e+04   -7.29684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11647e+04   -5.85939e+06    1.18685e+06   -4.67254e+06   -4.13153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14056e+02   -2.10684e+02   -5.42992e+01    5.52989e-06

           Step           Time
       30855000    61710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15408e+04    6.02879e+04    4.09479e+04    3.73881e+03   -9.44926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82897e+04    3.78206e+05    9.45084e+05   -5.81663e+04   -7.30109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12575e+04   -5.85936e+06    1.18589e+06   -4.67347e+06   -4.13148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13801e+02   -2.11144e+02   -3.78318e+01    5.54240e-06

           Step           Time
       30860000    61720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18628e+04    5.99138e+04    4.07316e+04    3.44635e+03   -9.52853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83852e+04    3.78851e+05    9.49630e+05   -5.82708e+04   -7.31184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09967e+04   -5.86582e+06    1.18563e+06   -4.68019e+06   -4.13129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13732e+02   -2.11902e+02    1.34936e+01    5.50831e-06

           Step           Time
       30865000    61730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19758e+04    5.99739e+04    4.11110e+04    3.64594e+03   -9.46266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81239e+04    3.78554e+05    9.46796e+05   -5.81549e+04   -7.30318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10681e+04   -5.85955e+06    1.18385e+06   -4.67570e+06   -4.13114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.11061e+02   -2.17372e+01    5.49076e-06

           Step           Time
       30870000    61740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17281e+04    6.02119e+04    4.07637e+04    3.59537e+03   -9.47293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80492e+04    3.77705e+05    9.47266e+05   -5.81455e+04   -7.30927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09996e+04   -5.86657e+06    1.18235e+06   -4.68422e+06   -4.13115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12864e+02   -2.10993e+02   -2.99784e+01    5.46888e-06

           Step           Time
       30875000    61750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17539e+04    6.11057e+04    4.13144e+04    3.71519e+03   -9.43496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81488e+04    3.78418e+05    9.48471e+05   -5.81971e+04   -7.30199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08909e+04   -5.85580e+06    1.18281e+06   -4.67300e+06   -4.13099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.11367e+02    4.65108e+01    5.44846e-06

           Step           Time
       30880000    61760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19536e+04    6.05742e+04    4.13113e+04    3.66499e+03   -9.57960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81938e+04    3.78167e+05    9.52135e+05   -5.82005e+04   -7.31324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10999e+04   -5.86392e+06    1.18169e+06   -4.68223e+06   -4.13088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12689e+02   -2.11392e+02    7.46997e+00    5.55035e-06

           Step           Time
       30885000    61770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18753e+04    5.99648e+04    4.13168e+04    3.66353e+03   -9.52711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80479e+04    3.78481e+05    9.51235e+05   -5.81849e+04   -7.30855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11066e+04   -5.86057e+06    1.18218e+06   -4.67839e+06   -4.13084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12821e+02   -2.11279e+02    9.61990e-01    5.44078e-06

           Step           Time
       30890000    61780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19779e+04    5.98363e+04    4.11051e+04    3.61394e+03   -9.34576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81691e+04    3.77868e+05    9.54467e+05   -5.82520e+04   -7.31568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10427e+04   -5.86520e+06    1.18508e+06   -4.68013e+06   -4.13079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13586e+02   -2.11766e+02    6.16124e+01    5.49480e-06

           Step           Time
       30895000    61790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14141e+04    5.97846e+04    4.12599e+04    3.56346e+03   -9.55662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82351e+04    3.77859e+05    9.45274e+05   -5.80538e+04   -7.30048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10623e+04   -5.85964e+06    1.18281e+06   -4.67683e+06   -4.13067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.10329e+02   -2.69298e+01    5.47643e-06

           Step           Time
       30900000    61800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19442e+04    5.99460e+04    4.11284e+04    3.71672e+03   -9.41665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83144e+04    3.78462e+05    9.46951e+05   -5.81316e+04   -7.30147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08901e+04   -5.85767e+06    1.18422e+06   -4.67345e+06   -4.13061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13360e+02   -2.10892e+02    1.29638e+01    5.43552e-06

           Step           Time
       30905000    61810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14130e+04    5.92301e+04    4.10991e+04    3.62276e+03   -9.60742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81652e+04    3.78569e+05    9.49158e+05   -5.81209e+04   -7.30726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09511e+04   -5.86278e+06    1.18252e+06   -4.68026e+06   -4.13061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.10815e+02   -3.88534e+01    5.51571e-06

           Step           Time
       30910000    61820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22982e+04    6.05869e+04    4.09607e+04    3.69517e+03   -9.67940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79721e+04    3.76912e+05    9.45759e+05   -5.81287e+04   -7.30082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10946e+04   -5.85935e+06    1.18355e+06   -4.67579e+06   -4.13039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.10872e+02   -4.54160e+01    5.50250e-06

           Step           Time
       30915000    61830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19623e+04    5.95222e+04    4.08231e+04    3.71496e+03   -9.29365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81423e+04    3.77948e+05    9.55212e+05   -5.81978e+04   -7.31585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08649e+04   -5.86515e+06    1.18119e+06   -4.68396e+06   -4.13025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12558e+02   -2.11372e+02    6.86231e+01    5.43689e-06

           Step           Time
       30920000    61840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16054e+04    5.88171e+04    4.11151e+04    3.71775e+03   -9.54707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83635e+04    3.78632e+05    9.45516e+05   -5.82299e+04   -7.30556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11413e+04   -5.86443e+06    1.18364e+06   -4.68079e+06   -4.13031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13205e+02   -2.11605e+02    4.57623e-01    5.39566e-06

           Step           Time
       30925000    61850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13336e+04    6.05013e+04    4.10403e+04    3.77092e+03   -9.45643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84441e+04    3.78177e+05    9.46486e+05   -5.81177e+04   -7.30092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09477e+04   -5.85779e+06    1.18594e+06   -4.67185e+06   -4.13013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13816e+02   -2.10792e+02    3.37506e+01    5.59103e-06

           Step           Time
       30930000    61860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14971e+04    5.98203e+04    4.10082e+04    3.67344e+03   -9.61477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83271e+04    3.78308e+05    9.51549e+05   -5.81707e+04   -7.31239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10404e+04   -5.86495e+06    1.18022e+06   -4.68474e+06   -4.12998e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.11176e+02    3.44776e+01    5.53469e-06

           Step           Time
       30935000    61870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15813e+04    6.02597e+04    4.10297e+04    3.58502e+03   -9.47081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82798e+04    3.78411e+05    9.43485e+05   -5.81100e+04   -7.29730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11669e+04   -5.85709e+06    1.18184e+06   -4.67525e+06   -4.12984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12730e+02   -2.10736e+02   -6.40885e+01    5.51446e-06

           Step           Time
       30940000    61880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11806e+04    6.09440e+04    4.10897e+04    3.61812e+03   -9.48207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80803e+04    3.78508e+05    9.48770e+05   -5.81706e+04   -7.30610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07403e+04   -5.86083e+06    1.18549e+06   -4.67534e+06   -4.12983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13695e+02   -2.11175e+02    5.16727e+00    5.48826e-06

           Step           Time
       30945000    61890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14667e+04    5.99278e+04    4.10203e+04    3.63934e+03   -9.57296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84201e+04    3.78303e+05    9.48809e+05   -5.80773e+04   -7.30444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11750e+04   -5.85933e+06    1.18038e+06   -4.67895e+06   -4.12971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12344e+02   -2.10499e+02    1.18908e+01    5.51740e-06

           Step           Time
       30950000    61900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14925e+04    6.03368e+04    4.10523e+04    3.65515e+03   -9.41869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83467e+04    3.77903e+05    9.43228e+05   -5.81245e+04   -7.29719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12184e+04   -5.85750e+06    1.18304e+06   -4.67446e+06   -4.12961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13047e+02   -2.10841e+02   -1.43636e+00    5.44561e-06

           Step           Time
       30955000    61910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16846e+04    6.02049e+04    4.08569e+04    3.55766e+03   -9.55556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81833e+04    3.78058e+05    9.48618e+05   -5.81926e+04   -7.30890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14181e+04   -5.86407e+06    1.18217e+06   -4.68190e+06   -4.12946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12818e+02   -2.11334e+02   -9.65623e+00    5.43061e-06

           Step           Time
       30960000    61920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20276e+04    6.02395e+04    4.08287e+04    3.72046e+03   -9.46111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83764e+04    3.77714e+05    9.47154e+05   -5.80125e+04   -7.29758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09565e+04   -5.85404e+06    1.18289e+06   -4.67115e+06   -4.12942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13007e+02   -2.10030e+02   -5.05683e+00    5.47104e-06

           Step           Time
       30965000    61930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18553e+04    5.98493e+04    4.10176e+04    3.67416e+03   -9.62653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83098e+04    3.77324e+05    9.46537e+05   -5.81200e+04   -7.30141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10312e+04   -5.85956e+06    1.18327e+06   -4.67629e+06   -4.12933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13108e+02   -2.10809e+02    9.27424e+00    5.37910e-06

           Step           Time
       30970000    61940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16684e+04    5.97843e+04    4.14561e+04    3.64955e+03   -9.52343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85565e+04    3.77800e+05    9.49562e+05   -5.81885e+04   -7.30586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09031e+04   -5.86019e+06    1.18420e+06   -4.67599e+06   -4.12918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13355e+02   -2.11305e+02    4.67434e+01    5.54591e-06

           Step           Time
       30975000    61950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16135e+04    5.93671e+04    4.14885e+04    3.61533e+03   -9.57964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84911e+04    3.78185e+05    9.48478e+05   -5.81993e+04   -7.30620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12989e+04   -5.86144e+06    1.17995e+06   -4.68150e+06   -4.12910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12228e+02   -2.11383e+02    4.12941e+01    5.46358e-06

Writing checkpoint, step 30975500 at Wed Sep 11 23:20:33 2024


           Step           Time
       30980000    61960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18862e+04    5.98871e+04    4.12875e+04    3.75260e+03   -9.49434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83212e+04    3.77596e+05    9.50044e+05   -5.81977e+04   -7.30656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09887e+04   -5.86049e+06    1.18462e+06   -4.67587e+06   -4.12898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.11372e+02    4.70121e+01    5.54431e-06

           Step           Time
       30985000    61970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13078e+04    5.97703e+04    4.09731e+04    3.74755e+03   -9.70696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81838e+04    3.78084e+05    9.44877e+05   -5.81077e+04   -7.30500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11957e+04   -5.86468e+06    1.18238e+06   -4.68230e+06   -4.12895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.10719e+02   -5.42561e+01    5.46346e-06

           Step           Time
       30990000    61980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14201e+04    5.93621e+04    4.10602e+04    3.56140e+03   -9.48428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83487e+04    3.78010e+05    9.50368e+05   -5.80788e+04   -7.30328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12771e+04   -5.85744e+06    1.18266e+06   -4.67478e+06   -4.12887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12945e+02   -2.10510e+02    6.14273e+01    5.53613e-06

           Step           Time
       30995000    61990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16423e+04    5.94170e+04    4.12096e+04    3.68988e+03   -9.50360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84514e+04    3.78294e+05    9.46314e+05   -5.81115e+04   -7.30398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09017e+04   -5.86167e+06    1.18473e+06   -4.67695e+06   -4.12873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13493e+02   -2.10747e+02   -2.22524e+01    5.50155e-06

           Step           Time
       31000000    62000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17233e+04    5.99891e+04    4.09601e+04    3.72768e+03   -9.60535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82976e+04    3.77522e+05    9.40997e+05   -5.81974e+04   -7.29806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07003e+04   -5.86194e+06    1.17961e+06   -4.68233e+06   -4.12866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12140e+02   -2.11370e+02   -6.81668e+01    5.44794e-06

           Step           Time
       31005000    62010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21348e+04    6.04871e+04    4.06709e+04    3.63824e+03   -9.57840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81619e+04    3.78399e+05    9.48356e+05   -5.81628e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11096e+04   -5.85849e+06    1.18292e+06   -4.67557e+06   -4.12854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.11119e+02    4.46946e+00    5.46668e-06

           Step           Time
       31010000    62020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17925e+04    5.99550e+04    4.08336e+04    3.65441e+03   -9.55020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82089e+04    3.77829e+05    9.46203e+05   -5.81937e+04   -7.30487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16158e+04   -5.86252e+06    1.18381e+06   -4.67872e+06   -4.12847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13250e+02   -2.11343e+02   -3.36059e+01    5.45607e-06

           Step           Time
       31015000    62030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14159e+04    6.01616e+04    4.09608e+04    3.61548e+03   -9.35927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83515e+04    3.77882e+05    9.43194e+05   -5.82126e+04   -7.30424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11311e+04   -5.86510e+06    1.18452e+06   -4.68058e+06   -4.12841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13439e+02   -2.11480e+02   -4.67282e+01    5.57666e-06

           Step           Time
       31020000    62040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15012e+04    5.96182e+04    4.07160e+04    3.47621e+03   -9.46138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82375e+04    3.78253e+05    9.52579e+05   -5.81784e+04   -7.31752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10726e+04   -5.86971e+06    1.18461e+06   -4.68510e+06   -4.12822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13463e+02   -2.11232e+02    3.44262e+01    5.44035e-06

           Step           Time
       31025000    62050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10698e+04    6.03538e+04    4.12372e+04    3.60445e+03   -9.56054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83925e+04    3.78492e+05    9.43349e+05   -5.81489e+04   -7.30142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09046e+04   -5.86172e+06    1.18185e+06   -4.67987e+06   -4.12820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12733e+02   -2.11018e+02   -1.25237e+01    5.47032e-06

           Step           Time
       31030000    62060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16684e+04    6.01094e+04    4.09936e+04    3.78024e+03   -9.42180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83898e+04    3.78147e+05    9.44812e+05   -5.81466e+04   -7.29900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13299e+04   -5.85733e+06    1.18517e+06   -4.67216e+06   -4.12810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13612e+02   -2.11001e+02   -1.61206e+01    5.39237e-06

           Step           Time
       31035000    62070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15428e+04    5.95324e+04    4.12454e+04    3.62904e+03   -9.46569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81238e+04    3.77819e+05    9.49620e+05   -5.81651e+04   -7.30568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12387e+04   -5.86056e+06    1.18222e+06   -4.67834e+06   -4.12806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12831e+02   -2.11135e+02    3.71488e+01    5.57819e-06

           Step           Time
       31040000    62080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18849e+04    6.01168e+04    4.10073e+04    3.63003e+03   -9.44254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81697e+04    3.77774e+05    9.46448e+05   -5.81205e+04   -7.30640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09873e+04   -5.86395e+06    1.18170e+06   -4.68225e+06   -4.12799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.10812e+02   -3.81731e+01    5.50637e-06

           Step           Time
       31045000    62090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15798e+04    5.99178e+04    4.13387e+04    3.75513e+03   -9.62350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82618e+04    3.78450e+05    9.47829e+05   -5.81769e+04   -7.31061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07132e+04   -5.86657e+06    1.18152e+06   -4.68505e+06   -4.12779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12645e+02   -2.11221e+02    5.85569e+00    5.52214e-06

           Step           Time
       31050000    62100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14494e+04    5.99760e+04    4.11662e+04    3.77403e+03   -9.60929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81589e+04    3.76962e+05    9.48759e+05   -5.81594e+04   -7.30924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11870e+04   -5.86558e+06    1.18140e+06   -4.68418e+06   -4.12778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12612e+02   -2.11094e+02   -1.74739e+01    5.44113e-06

           Step           Time
       31055000    62110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18535e+04    6.00659e+04    4.11252e+04    3.65040e+03   -9.51549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81547e+04    3.77668e+05    9.47848e+05   -5.81430e+04   -7.30844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11930e+04   -5.86454e+06    1.18277e+06   -4.68177e+06   -4.12767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.10975e+02   -2.66009e+01    5.54834e-06

           Step           Time
       31060000    62120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17181e+04    5.95028e+04    4.15806e+04    3.75602e+03   -9.45891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82495e+04    3.77476e+05    9.48331e+05   -5.81257e+04   -7.30609e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13783e+04   -5.86169e+06    1.18197e+06   -4.67972e+06   -4.12761e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12763e+02   -2.10850e+02   -1.06656e+01    5.36929e-06

           Step           Time
       31065000    62130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18716e+04    5.95643e+04    4.12304e+04    3.66044e+03   -9.36606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81778e+04    3.77398e+05    9.50765e+05   -5.81929e+04   -7.30927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12755e+04   -5.86289e+06    1.18098e+06   -4.68192e+06   -4.12747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12501e+02   -2.11337e+02    4.96697e+01    5.43419e-06

           Step           Time
       31070000    62140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16633e+04    6.00287e+04    4.13003e+04    3.70071e+03   -9.54586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84659e+04    3.77795e+05    9.47201e+05   -5.81886e+04   -7.30244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10902e+04   -5.85893e+06    1.18204e+06   -4.67688e+06   -4.12745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12784e+02   -2.11306e+02    3.29449e+01    5.57077e-06

           Step           Time
       31075000    62150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12197e+04    6.00178e+04    4.12640e+04    3.72651e+03   -9.50624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83420e+04    3.78306e+05    9.50050e+05   -5.81640e+04   -7.30703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14715e+04   -5.86030e+06    1.18373e+06   -4.67658e+06   -4.12739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13229e+02   -2.11127e+02    3.86967e+01    5.49899e-06

           Step           Time
       31080000    62160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20088e+04    6.05735e+04    4.10050e+04    3.69074e+03   -9.58985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78921e+04    3.77087e+05    9.50098e+05   -5.81518e+04   -7.30674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13244e+04   -5.86080e+06    1.18258e+06   -4.67822e+06   -4.12727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12925e+02   -2.11039e+02   -1.17434e+01    5.49638e-06

           Step           Time
       31085000    62170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14585e+04    6.04658e+04    4.10387e+04    3.57876e+03   -9.39832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83609e+04    3.77845e+05    9.48461e+05   -5.81370e+04   -7.30523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13178e+04   -5.86024e+06    1.18241e+06   -4.67782e+06   -4.12716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12881e+02   -2.10932e+02    3.01230e+01    5.53375e-06

           Step           Time
       31090000    62180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17319e+04    5.96729e+04    4.08958e+04    3.81890e+03   -9.54567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83560e+04    3.78394e+05    9.49469e+05   -5.81651e+04   -7.30555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11156e+04   -5.85980e+06    1.18407e+06   -4.67574e+06   -4.12711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13319e+02   -2.11135e+02    2.81418e+01    5.61284e-06

           Step           Time
       31095000    62190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13169e+04    6.02483e+04    4.12192e+04    3.81667e+03   -9.38294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84117e+04    3.78319e+05    9.47740e+05   -5.81180e+04   -7.30387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09330e+04   -5.85936e+06    1.18274e+06   -4.67662e+06   -4.12695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.10794e+02    2.30941e+01    5.51956e-06

           Step           Time
       31100000    62200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15571e+04    6.03588e+04    4.09185e+04    3.74828e+03   -9.55046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82868e+04    3.77994e+05    9.45979e+05   -5.81849e+04   -7.30118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07990e+04   -5.85927e+06    1.18113e+06   -4.67814e+06   -4.12688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12542e+02   -2.11279e+02    1.72639e+01    5.48810e-06

           Step           Time
       31105000    62210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16535e+04    6.02579e+04    4.12311e+04    3.90380e+03   -9.83729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82753e+04    3.77075e+05    9.52856e+05   -5.81242e+04   -7.30824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10420e+04   -5.85990e+06    1.18266e+06   -4.67724e+06   -4.12672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12946e+02   -2.10838e+02    8.41610e+01    5.55053e-06

           Step           Time
       31110000    62220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16076e+04    6.02012e+04    4.11600e+04    3.49560e+03   -9.39244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84903e+04    3.77514e+05    9.45416e+05   -5.81119e+04   -7.29963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07769e+04   -5.85847e+06    1.18434e+06   -4.67413e+06   -4.12673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13392e+02   -2.10750e+02    2.77128e+00    5.51449e-06

           Step           Time
       31115000    62230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18286e+04    5.98252e+04    4.09507e+04    3.57387e+03   -9.42490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82152e+04    3.78190e+05    9.49634e+05   -5.81779e+04   -7.30723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09835e+04   -5.86163e+06    1.18137e+06   -4.68026e+06   -4.12660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12605e+02   -2.11228e+02    2.71887e+01    5.55644e-06

           Step           Time
       31120000    62240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16041e+04    6.05055e+04    4.09877e+04    3.79155e+03   -9.65032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82131e+04    3.78520e+05    9.46767e+05   -5.81499e+04   -7.30911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11610e+04   -5.86536e+06    1.18260e+06   -4.68276e+06   -4.12656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12930e+02   -2.11025e+02   -3.86115e+01    5.59834e-06

           Step           Time
       31125000    62250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15800e+04    5.96894e+04    4.09747e+04    3.64983e+03   -9.47704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84571e+04    3.77529e+05    9.48632e+05   -5.81322e+04   -7.30561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11042e+04   -5.86161e+06    1.18158e+06   -4.68003e+06   -4.12636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.10897e+02    3.48863e+01    5.57207e-06

           Step           Time
       31130000    62260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13043e+04    6.02200e+04    4.11670e+04    3.76583e+03   -9.63068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83247e+04    3.78107e+05    9.47462e+05   -5.80646e+04   -7.30519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12493e+04   -5.86128e+06    1.18161e+06   -4.67967e+06   -4.12635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.10407e+02    3.17737e+01    5.55584e-06

           Step           Time
       31135000    62270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12901e+04    6.02714e+04    4.12664e+04    3.59593e+03   -9.63563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82212e+04    3.77424e+05    9.50159e+05   -5.80952e+04   -7.31047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09802e+04   -5.86499e+06    1.18433e+06   -4.68067e+06   -4.12635e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.10629e+02   -4.70410e+00    5.53453e-06

           Step           Time
       31140000    62280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14130e+04    6.01104e+04    4.08543e+04    3.64610e+03   -9.44785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83534e+04    3.77081e+05    9.47735e+05   -5.81979e+04   -7.30692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08253e+04   -5.86454e+06    1.18112e+06   -4.68343e+06   -4.12620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12538e+02   -2.11373e+02   -6.38160e+00    5.46118e-06

Writing checkpoint, step 31144100 at Wed Sep 11 23:35:34 2024


           Step           Time
       31145000    62290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21350e+04    6.02659e+04    4.12182e+04    3.65697e+03   -9.45847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81195e+04    3.78041e+05    9.47410e+05   -5.80754e+04   -7.30306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11410e+04   -5.85860e+06    1.18390e+06   -4.67470e+06   -4.12607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13275e+02   -2.10485e+02   -2.07356e+01    5.50660e-06

           Step           Time
       31150000    62300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17872e+04    5.99097e+04    4.10460e+04    3.78800e+03   -9.54125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82687e+04    3.78226e+05    9.50645e+05   -5.81039e+04   -7.30814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10336e+04   -5.86108e+06    1.18132e+06   -4.67976e+06   -4.12597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12591e+02   -2.10692e+02    1.62481e+01    5.52029e-06

           Step           Time
       31155000    62310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15187e+04    5.92803e+04    4.09941e+04    3.65289e+03   -9.32961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82709e+04    3.78424e+05    9.48162e+05   -5.81317e+04   -7.30544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14469e+04   -5.86115e+06    1.18095e+06   -4.68020e+06   -4.12586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12494e+02   -2.10893e+02   -1.98374e+01    5.51189e-06

           Step           Time
       31160000    62320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15320e+04    6.03694e+04    4.11484e+04    3.57187e+03   -9.45792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84105e+04    3.78010e+05    9.49299e+05   -5.81447e+04   -7.30992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09867e+04   -5.86419e+06    1.18368e+06   -4.68051e+06   -4.12577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.10987e+02    3.26248e+01    5.50101e-06

           Step           Time
       31165000    62330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14138e+04    6.05824e+04    4.12385e+04    3.62314e+03   -9.46486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84016e+04    3.78099e+05    9.49807e+05   -5.80981e+04   -7.30650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14208e+04   -5.85948e+06    1.18609e+06   -4.67339e+06   -4.12569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13855e+02   -2.10650e+02    5.05544e+01    5.57373e-06

           Step           Time
       31170000    62340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16650e+04    5.96759e+04    4.10699e+04    3.73436e+03   -9.48357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83378e+04    3.78039e+05    9.47131e+05   -5.82775e+04   -7.30440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08657e+04   -5.86164e+06    1.17995e+06   -4.68169e+06   -4.12564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12229e+02   -2.11951e+02    2.29420e+01    5.59506e-06

           Step           Time
       31175000    62350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17815e+04    6.00809e+04    4.08943e+04    3.71765e+03   -9.43226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83064e+04    3.77956e+05    9.49296e+05   -5.81700e+04   -7.30725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08792e+04   -5.86194e+06    1.18540e+06   -4.67654e+06   -4.12558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13672e+02   -2.11171e+02    2.67887e+01    5.54883e-06

           Step           Time
       31180000    62360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18053e+04    5.99188e+04    4.10006e+04    3.68672e+03   -9.57656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82935e+04    3.79020e+05    9.46273e+05   -5.80950e+04   -7.30479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09511e+04   -5.86151e+06    1.17724e+06   -4.68428e+06   -4.12545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11512e+02   -2.10627e+02   -5.69060e+01    5.49109e-06

           Step           Time
       31185000    62370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15917e+04    6.03308e+04    4.11337e+04    3.62841e+03   -9.41938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82388e+04    3.78218e+05    9.48552e+05   -5.81589e+04   -7.30382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07880e+04   -5.85891e+06    1.18120e+06   -4.67771e+06   -4.12540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.11090e+02    2.15668e+01    5.51677e-06

           Step           Time
       31190000    62380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16557e+04    6.05260e+04    4.09938e+04    3.62190e+03   -9.50866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82433e+04    3.78656e+05    9.48033e+05   -5.81623e+04   -7.30720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08025e+04   -5.86233e+06    1.18343e+06   -4.67890e+06   -4.12531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13150e+02   -2.11115e+02   -8.49685e-01    5.49493e-06

           Step           Time
       31195000    62390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16762e+04    5.98612e+04    4.12312e+04    3.66970e+03   -9.47220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84335e+04    3.78398e+05    9.51412e+05   -5.82170e+04   -7.30957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07092e+04   -5.86187e+06    1.18489e+06   -4.67698e+06   -4.12520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13537e+02   -2.11512e+02    7.04613e+01    5.60207e-06

           Step           Time
       31200000    62400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13196e+04    5.99490e+04    4.11022e+04    3.54567e+03   -9.53100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82633e+04    3.78589e+05    9.45950e+05   -5.81580e+04   -7.30734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09854e+04   -5.86532e+06    1.18337e+06   -4.68195e+06   -4.12517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13134e+02   -2.11084e+02   -2.01954e+00    5.56075e-06

           Step           Time
       31205000    62410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11069e+04    5.94938e+04    4.09220e+04    3.78259e+03   -9.42717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83809e+04    3.79478e+05    9.49632e+05   -5.81912e+04   -7.31060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09599e+04   -5.86447e+06    1.18434e+06   -4.68013e+06   -4.12511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13390e+02   -2.11324e+02    1.72015e+01    5.60621e-06

           Step           Time
       31210000    62420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17900e+04    6.03308e+04    4.11171e+04    3.65191e+03   -9.78629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82692e+04    3.78148e+05    9.51621e+05   -5.81908e+04   -7.30912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11292e+04   -5.86104e+06    1.18407e+06   -4.67697e+06   -4.12498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13321e+02   -2.11322e+02    6.50455e+01    5.56361e-06

           Step           Time
       31215000    62430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13892e+04    6.02444e+04    4.13040e+04    3.66507e+03   -9.64662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83886e+04    3.78759e+05    9.44434e+05   -5.81311e+04   -7.30215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11467e+04   -5.86060e+06    1.18427e+06   -4.67633e+06   -4.12498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.10889e+02   -5.87645e+00    5.55580e-06

           Step           Time
       31220000    62440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15533e+04    6.04688e+04    4.09240e+04    3.71493e+03   -9.49637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80355e+04    3.78389e+05    9.46261e+05   -5.81545e+04   -7.30434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12540e+04   -5.86139e+06    1.18263e+06   -4.67876e+06   -4.12480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.11059e+02   -6.43716e+01    5.59629e-06

           Step           Time
       31225000    62450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18874e+04    6.04479e+04    4.08508e+04    3.77129e+03   -9.43195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81509e+04    3.77526e+05    9.47399e+05   -5.81728e+04   -7.30498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09861e+04   -5.86156e+06    1.18323e+06   -4.67834e+06   -4.12479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13096e+02   -2.11191e+02    7.12164e+00    5.51774e-06

           Step           Time
       31230000    62460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15172e+04    5.98809e+04    4.10731e+04    3.70652e+03   -9.66668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83231e+04    3.78376e+05    9.47083e+05   -5.81381e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11336e+04   -5.86203e+06    1.18193e+06   -4.68010e+06   -4.12472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12753e+02   -2.10940e+02    1.64047e+01    5.53903e-06

           Step           Time
       31235000    62470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15450e+04    6.09254e+04    4.08951e+04    3.71415e+03   -9.43075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80256e+04    3.77986e+05    9.48406e+05   -5.81223e+04   -7.30038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09349e+04   -5.85550e+06    1.18154e+06   -4.67396e+06   -4.12459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12651e+02   -2.10825e+02    1.22214e+01    5.51106e-06

           Step           Time
       31240000    62480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15481e+04    6.02796e+04    4.08782e+04    3.63378e+03   -9.45355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81756e+04    3.78332e+05    9.47300e+05   -5.81478e+04   -7.30601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10337e+04   -5.86243e+06    1.18136e+06   -4.68107e+06   -4.12446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.11010e+02   -4.40428e+00    5.48576e-06

           Step           Time
       31245000    62490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14549e+04    5.99160e+04    4.10720e+04    3.60847e+03   -9.67558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82839e+04    3.78247e+05    9.49376e+05   -5.81266e+04   -7.30520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07062e+04   -5.86034e+06    1.17877e+06   -4.68157e+06   -4.12438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11919e+02   -2.10856e+02    1.50337e+01    5.53521e-06

           Step           Time
       31250000    62500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20277e+04    6.04057e+04    4.11924e+04    3.71613e+03   -9.61984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82354e+04    3.78091e+05    9.48322e+05   -5.81190e+04   -7.30272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13231e+04   -5.85714e+06    1.18523e+06   -4.67192e+06   -4.12435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13626e+02   -2.10801e+02    1.47714e+01    5.52502e-06

           Step           Time
       31255000    62510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14832e+04    5.99930e+04    4.07786e+04    3.75423e+03   -9.48240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82631e+04    3.78609e+05    9.50025e+05   -5.81544e+04   -7.30842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09552e+04   -5.86220e+06    1.18319e+06   -4.67901e+06   -4.12422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.11058e+02    3.65807e+01    5.48163e-06

           Step           Time
       31260000    62520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18522e+04    5.94854e+04    4.09894e+04    3.58010e+03   -9.69296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81219e+04    3.78560e+05    9.50866e+05   -5.82420e+04   -7.31138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11212e+04   -5.86474e+06    1.18360e+06   -4.68114e+06   -4.12416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13194e+02   -2.11693e+02    1.58945e+01    5.54701e-06

           Step           Time
       31265000    62530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18788e+04    6.03830e+04    4.12840e+04    3.62231e+03   -9.53555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81535e+04    3.77305e+05    9.47630e+05   -5.81821e+04   -7.30407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10466e+04   -5.86049e+06    1.18371e+06   -4.67678e+06   -4.12414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13224e+02   -2.11259e+02    1.90648e+01    5.56409e-06

           Step           Time
       31270000    62540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13980e+04    6.04728e+04    4.11591e+04    3.67523e+03   -9.72426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82543e+04    3.78518e+05    9.46015e+05   -5.81450e+04   -7.30611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10738e+04   -5.86342e+06    1.18168e+06   -4.68173e+06   -4.12400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12688e+02   -2.10989e+02   -1.96544e+01    5.57981e-06

           Step           Time
       31275000    62550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15273e+04    6.04978e+04    4.08832e+04    3.51851e+03   -9.55773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82157e+04    3.77869e+05    9.50840e+05   -5.81620e+04   -7.30516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11209e+04   -5.85841e+06    1.18123e+06   -4.67718e+06   -4.12388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12567e+02   -2.11112e+02    8.08220e+01    5.56808e-06

           Step           Time
       31280000    62560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14006e+04    5.98159e+04    4.09874e+04    3.64819e+03   -9.58486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82589e+04    3.78888e+05    9.50649e+05   -5.81605e+04   -7.30962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08161e+04   -5.86290e+06    1.18359e+06   -4.67931e+06   -4.12379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.11102e+02    3.72827e+01    5.59996e-06

           Step           Time
       31285000    62570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15296e+04    6.00454e+04    4.11382e+04    3.75363e+03   -9.86588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81708e+04    3.79333e+05    9.50411e+05   -5.81662e+04   -7.30404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10994e+04   -5.85659e+06    1.18324e+06   -4.67336e+06   -4.12372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13099e+02   -2.11143e+02    7.60034e+01    5.52359e-06

           Step           Time
       31290000    62580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18037e+04    6.04778e+04    4.09380e+04    3.73286e+03   -9.54088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81684e+04    3.78035e+05    9.40045e+05   -5.80878e+04   -7.29600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15247e+04   -5.85890e+06    1.18398e+06   -4.67492e+06   -4.12365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13296e+02   -2.10575e+02   -6.68491e+01    5.54449e-06

           Step           Time
       31295000    62590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21240e+04    6.01185e+04    4.11639e+04    3.53934e+03   -9.51082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81675e+04    3.78678e+05    9.43956e+05   -5.81391e+04   -7.30100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12737e+04   -5.85963e+06    1.18298e+06   -4.67665e+06   -4.12351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.10947e+02   -6.53384e+01    5.55995e-06

           Step           Time
       31300000    62600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15845e+04    6.01794e+04    4.10878e+04    3.58055e+03   -9.62314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83565e+04    3.77731e+05    9.52124e+05   -5.81677e+04   -7.31287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08587e+04   -5.86516e+06    1.18518e+06   -4.67998e+06   -4.12350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13613e+02   -2.11154e+02    5.04685e+01    5.51732e-06

           Step           Time
       31305000    62610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14910e+04    6.08886e+04    4.07917e+04    3.65475e+03   -9.51950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79758e+04    3.78106e+05    9.45987e+05   -5.81346e+04   -7.30020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12616e+04   -5.85770e+06    1.18023e+06   -4.67746e+06   -4.12342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12304e+02   -2.10914e+02   -1.60118e+00    5.59983e-06

           Step           Time
       31310000    62620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17319e+04    5.99906e+04    4.11055e+04    3.76735e+03   -9.52671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84405e+04    3.78429e+05    9.49899e+05   -5.82024e+04   -7.30830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12894e+04   -5.86138e+06    1.18122e+06   -4.68016e+06   -4.12328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12565e+02   -2.11406e+02    4.56434e+01    5.44161e-06

Writing checkpoint, step 31312700 at Wed Sep 11 23:50:34 2024


           Step           Time
       31315000    62630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19287e+04    5.97404e+04    4.09439e+04    3.62232e+03   -9.52883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85257e+04    3.78897e+05    9.47071e+05   -5.81327e+04   -7.30217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10700e+04   -5.85803e+06    1.18009e+06   -4.67795e+06   -4.12324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12265e+02   -2.10900e+02    3.79129e+01    5.65734e-06

           Step           Time
       31320000    62640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18480e+04    5.98927e+04    4.11501e+04    3.51483e+03   -9.44291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83470e+04    3.77623e+05    9.45474e+05   -5.80676e+04   -7.30158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11589e+04   -5.86008e+06    1.18596e+06   -4.67412e+06   -4.12330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13820e+02   -2.10429e+02   -3.87614e+01    5.56665e-06

           Step           Time
       31325000    62650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12335e+04    6.04198e+04    4.09051e+04    3.75109e+03   -9.70070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81181e+04    3.78083e+05    9.44534e+05   -5.81850e+04   -7.30382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07938e+04   -5.86387e+06    1.18180e+06   -4.68208e+06   -4.12313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.11279e+02   -5.16140e+01    5.52720e-06

           Step           Time
       31330000    62660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16089e+04    5.89291e+04    4.13044e+04    3.79507e+03   -9.62980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81256e+04    3.78683e+05    9.48881e+05   -5.82279e+04   -7.31219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11277e+04   -5.86760e+06    1.18194e+06   -4.68566e+06   -4.12306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12756e+02   -2.11591e+02   -3.63349e+01    5.48923e-06

           Step           Time
       31335000    62670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13752e+04    6.03856e+04    4.13797e+04    3.52312e+03   -9.56928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82862e+04    3.78547e+05    9.43565e+05   -5.81403e+04   -7.29873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12012e+04   -5.85817e+06    1.18291e+06   -4.67526e+06   -4.12298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13014e+02   -2.10955e+02   -3.86215e+01    5.49748e-06

           Step           Time
       31340000    62680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18743e+04    6.01473e+04    4.09029e+04    3.55783e+03   -9.63876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82707e+04    3.77924e+05    9.50506e+05   -5.80449e+04   -7.30659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11158e+04   -5.85997e+06    1.18376e+06   -4.67621e+06   -4.12290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13238e+02   -2.10265e+02    1.33196e+00    5.54056e-06

           Step           Time
       31345000    62690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24456e+04    6.02752e+04    4.11956e+04    3.76894e+03   -9.45023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81480e+04    3.77887e+05    9.48256e+05   -5.81674e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12635e+04   -5.85974e+06    1.18263e+06   -4.67711e+06   -4.12269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.11152e+02   -1.10159e+01    5.43963e-06

           Step           Time
       31350000    62700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16249e+04    6.04661e+04    4.08716e+04    3.70594e+03   -9.67013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81592e+04    3.77698e+05    9.49982e+05   -5.81552e+04   -7.31104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06890e+04   -5.86567e+06    1.17983e+06   -4.68584e+06   -4.12267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12199e+02   -2.11063e+02    5.82730e+00    5.45325e-06

           Step           Time
       31355000    62710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15878e+04    6.04960e+04    4.09748e+04    3.69208e+03   -9.57062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81079e+04    3.77845e+05    9.51032e+05   -5.81263e+04   -7.30985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05747e+04   -5.86323e+06    1.18487e+06   -4.67836e+06   -4.12265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13531e+02   -2.10854e+02    1.63758e+01    5.38354e-06

           Step           Time
       31360000    62720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17360e+04    6.04534e+04    4.10779e+04    3.72011e+03   -9.54469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82197e+04    3.77685e+05    9.44858e+05   -5.80581e+04   -7.30040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09946e+04   -5.85926e+06    1.18282e+06   -4.67644e+06   -4.12259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12988e+02   -2.10360e+02   -6.15202e+01    5.50106e-06

           Step           Time
       31365000    62730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17983e+04    6.02835e+04    4.10686e+04    3.64286e+03   -9.62420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82172e+04    3.77549e+05    9.45398e+05   -5.81720e+04   -7.30388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09001e+04   -5.86282e+06    1.18183e+06   -4.68099e+06   -4.12248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12727e+02   -2.11185e+02   -4.23577e+01    5.45454e-06

           Step           Time
       31370000    62740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17398e+04    6.04392e+04    4.11570e+04    3.76902e+03   -9.53966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83178e+04    3.78758e+05    9.46480e+05   -5.81254e+04   -7.30274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09797e+04   -5.85876e+06    1.18038e+06   -4.67838e+06   -4.12237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12343e+02   -2.10848e+02   -6.71544e+00    5.50693e-06

           Step           Time
       31375000    62750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15886e+04    5.97780e+04    4.05456e+04    3.51656e+03   -9.36845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82531e+04    3.78059e+05    9.46377e+05   -5.81089e+04   -7.29864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07340e+04   -5.85727e+06    1.18096e+06   -4.67631e+06   -4.12237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.10728e+02    6.52519e+00    5.46524e-06

           Step           Time
       31380000    62760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16477e+04    6.01960e+04    4.12803e+04    3.66639e+03   -9.36523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81899e+04    3.78462e+05    9.45942e+05   -5.81198e+04   -7.30328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11840e+04   -5.86020e+06    1.18252e+06   -4.67768e+06   -4.12226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.10807e+02   -2.91901e+01    5.57091e-06

           Step           Time
       31385000    62770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13394e+04    6.03214e+04    4.06199e+04    3.62315e+03   -9.50942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82948e+04    3.78178e+05    9.46279e+05   -5.81096e+04   -7.30238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09125e+04   -5.86043e+06    1.18366e+06   -4.67678e+06   -4.12221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13210e+02   -2.10733e+02    8.10424e+00    5.43219e-06

           Step           Time
       31390000    62780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15754e+04    6.01882e+04    4.13012e+04    3.62468e+03   -9.63699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83420e+04    3.78152e+05    9.51047e+05   -5.81505e+04   -7.30847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14115e+04   -5.86061e+06    1.18361e+06   -4.67701e+06   -4.12211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13197e+02   -2.11030e+02    6.11627e+01    5.48276e-06

           Step           Time
       31395000    62790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17428e+04    6.07542e+04    4.07507e+04    3.60763e+03   -9.48798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80335e+04    3.77894e+05    9.47191e+05   -5.81100e+04   -7.30507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08084e+04   -5.86189e+06    1.18312e+06   -4.67876e+06   -4.12199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.10736e+02   -3.10042e+01    5.44172e-06

           Step           Time
       31400000    62800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15618e+04    6.01227e+04    4.09221e+04    3.73743e+03   -9.69333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83714e+04    3.78307e+05    9.46562e+05   -5.81950e+04   -7.30287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09630e+04   -5.86021e+06    1.18016e+06   -4.68005e+06   -4.12195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12285e+02   -2.11352e+02    2.93053e+00    5.50971e-06

           Step           Time
       31405000    62810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14855e+04    5.99586e+04    4.13338e+04    3.69331e+03   -9.69944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82327e+04    3.78206e+05    9.49560e+05   -5.81286e+04   -7.30744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06649e+04   -5.86214e+06    1.18451e+06   -4.67763e+06   -4.12186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13436e+02   -2.10870e+02    4.37893e+01    5.36166e-06

           Step           Time
       31410000    62820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19981e+04    6.03310e+04    4.09469e+04    3.70696e+03   -9.65089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82550e+04    3.77999e+05    9.46190e+05   -5.80966e+04   -7.29969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11180e+04   -5.85690e+06    1.18374e+06   -4.67315e+06   -4.12174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13233e+02   -2.10638e+02   -1.40759e+01    5.48191e-06

           Step           Time
       31415000    62830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16717e+04    5.96255e+04    4.11966e+04    3.68287e+03   -9.47838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81333e+04    3.77687e+05    9.48262e+05   -5.81857e+04   -7.30854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10116e+04   -5.86494e+06    1.18010e+06   -4.68484e+06   -4.12170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12270e+02   -2.11284e+02   -8.62206e+00    5.44585e-06

           Step           Time
       31420000    62840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12582e+04    6.03701e+04    4.09234e+04    3.55190e+03   -9.49720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81705e+04    3.77727e+05    9.50579e+05   -5.81766e+04   -7.31134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09293e+04   -5.86551e+06    1.18041e+06   -4.68510e+06   -4.12159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12351e+02   -2.11219e+02    4.89258e+01    5.51882e-06

           Step           Time
       31425000    62850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19107e+04    6.04979e+04    4.09295e+04    3.76453e+03   -9.55493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80996e+04    3.77079e+05    9.45784e+05   -5.82058e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09114e+04   -5.86233e+06    1.18338e+06   -4.67895e+06   -4.12156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.11430e+02   -2.30419e+01    5.42669e-06

           Step           Time
       31430000    62860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16034e+04    6.06227e+04    4.10952e+04    3.70269e+03   -9.56905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80995e+04    3.77694e+05    9.45709e+05   -5.81563e+04   -7.29984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11063e+04   -5.85794e+06    1.18567e+06   -4.67226e+06   -4.12143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13744e+02   -2.11071e+02    3.05183e+00    5.48578e-06

           Step           Time
       31435000    62870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20466e+04    6.06505e+04    4.12200e+04    3.73035e+03   -9.67750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82459e+04    3.78296e+05    9.50381e+05   -5.81547e+04   -7.30765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08556e+04   -5.86005e+06    1.18424e+06   -4.67582e+06   -4.12126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13364e+02   -2.11060e+02    5.38870e+01    5.52198e-06

           Step           Time
       31440000    62880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13088e+04    6.01360e+04    4.11878e+04    3.65185e+03   -9.58151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84877e+04    3.79038e+05    9.46082e+05   -5.81984e+04   -7.30713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10811e+04   -5.86394e+06    1.18374e+06   -4.68019e+06   -4.12132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13233e+02   -2.11377e+02    7.32346e+00    5.37180e-06

           Step           Time
       31445000    62890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17196e+04    5.97472e+04    4.12669e+04    3.68110e+03   -9.64971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83202e+04    3.77840e+05    9.43568e+05   -5.81610e+04   -7.30054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10133e+04   -5.86119e+06    1.18245e+06   -4.67874e+06   -4.12125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12891e+02   -2.11106e+02   -4.88622e+01    5.44964e-06

           Step           Time
       31450000    62900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13888e+04    5.96397e+04    4.11862e+04    3.61401e+03   -9.50144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83070e+04    3.77651e+05    9.48857e+05   -5.81631e+04   -7.30822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09318e+04   -5.86431e+06    1.17884e+06   -4.68547e+06   -4.12120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11936e+02   -2.11121e+02    2.96907e+01    5.46579e-06

           Step           Time
       31455000    62910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18583e+04    6.04092e+04    4.11015e+04    3.68981e+03   -9.41832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84286e+04    3.77961e+05    9.51697e+05   -5.81393e+04   -7.30729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10170e+04   -5.85868e+06    1.18230e+06   -4.67639e+06   -4.12097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12850e+02   -2.10948e+02    4.50864e+01    5.43776e-06

           Step           Time
       31460000    62920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17064e+04    6.01189e+04    4.09117e+04    3.78796e+03   -9.60318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83217e+04    3.77860e+05    9.51385e+05   -5.81916e+04   -7.31107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09172e+04   -5.86386e+06    1.17961e+06   -4.68425e+06   -4.12086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12139e+02   -2.11327e+02    6.27526e+01    5.49192e-06

           Step           Time
       31465000    62930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17685e+04    5.98724e+04    4.11201e+04    3.76422e+03   -9.40641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83678e+04    3.77881e+05    9.46346e+05   -5.81520e+04   -7.30135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09833e+04   -5.85880e+06    1.18072e+06   -4.67809e+06   -4.12082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12432e+02   -2.11040e+02   -8.55795e+00    5.44732e-06

           Step           Time
       31470000    62940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17173e+04    6.03861e+04    4.13207e+04    3.55347e+03   -9.54621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81036e+04    3.77773e+05    9.50316e+05   -5.81542e+04   -7.30584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08581e+04   -5.85951e+06    1.18458e+06   -4.67493e+06   -4.12079e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13455e+02   -2.11056e+02    5.86076e+01    5.44752e-06

           Step           Time
       31475000    62950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14032e+04    6.06397e+04    4.11885e+04    3.58433e+03   -9.57877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83217e+04    3.78052e+05    9.48553e+05   -5.80904e+04   -7.30465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16418e+04   -5.85894e+06    1.18339e+06   -4.67555e+06   -4.12068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13140e+02   -2.10594e+02    1.52968e+01    5.38833e-06

           Step           Time
       31480000    62960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15857e+04    5.96937e+04    4.09843e+04    3.67479e+03   -9.51635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81548e+04    3.78292e+05    9.48207e+05   -5.81782e+04   -7.30720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09482e+04   -5.86335e+06    1.18205e+06   -4.68130e+06   -4.12064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12786e+02   -2.11230e+02    3.23790e+01    5.45943e-06

Writing checkpoint, step 31481300 at Thu Sep 12 00:05:34 2024


           Step           Time
       31485000    62970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16645e+04    6.05990e+04    4.11190e+04    3.57360e+03   -9.48929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82008e+04    3.77387e+05    9.46936e+05   -5.81147e+04   -7.30359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07610e+04   -5.86095e+06    1.18313e+06   -4.67782e+06   -4.12059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13072e+02   -2.10770e+02   -3.49931e+01    5.42762e-06

           Step           Time
       31490000    62980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18403e+04    6.05031e+04    4.08260e+04    3.56909e+03   -9.53415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81985e+04    3.77443e+05    9.50379e+05   -5.81172e+04   -7.30689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09571e+04   -5.86083e+06    1.18355e+06   -4.67728e+06   -4.12046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.10788e+02   -1.66751e+01    5.45292e-06

           Step           Time
       31495000    62990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18074e+04    6.06185e+04    4.08185e+04    3.71780e+03   -9.41619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82147e+04    3.77928e+05    9.48794e+05   -5.81677e+04   -7.30658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11542e+04   -5.86111e+06    1.18200e+06   -4.67911e+06   -4.12040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12772e+02   -2.11154e+02    1.68406e+01    5.47762e-06

           Step           Time
       31500000    63000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16519e+04    6.00486e+04    4.10793e+04    3.62119e+03   -9.69255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83715e+04    3.78184e+05    9.45996e+05   -5.80705e+04   -7.29990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10160e+04   -5.85770e+06    1.18407e+06   -4.67363e+06   -4.12033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13319e+02   -2.10450e+02   -2.50139e+01    5.57670e-06

           Step           Time
       31505000    63010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17741e+04    5.99348e+04    4.12895e+04    3.71881e+03   -9.60654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81955e+04    3.77496e+05    9.50021e+05   -5.80831e+04   -7.30498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10973e+04   -5.85915e+06    1.18702e+06   -4.67213e+06   -4.12028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14100e+02   -2.10541e+02    3.86567e+00    5.48591e-06

           Step           Time
       31510000    63020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15952e+04    5.98464e+04    4.07306e+04    3.60174e+03   -9.61071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83196e+04    3.77805e+05    9.51233e+05   -5.81710e+04   -7.30866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11082e+04   -5.86220e+06    1.18494e+06   -4.67726e+06   -4.12019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13549e+02   -2.11178e+02    6.06367e+01    5.42489e-06

           Step           Time
       31515000    63030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15006e+04    6.03685e+04    4.12463e+04    3.59165e+03   -9.50320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83026e+04    3.77653e+05    9.44382e+05   -5.81939e+04   -7.30241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09991e+04   -5.86207e+06    1.18265e+06   -4.67941e+06   -4.12010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12945e+02   -2.11344e+02   -2.14658e+01    5.47566e-06

           Step           Time
       31520000    63040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18048e+04    5.99927e+04    4.10177e+04    3.51746e+03   -9.62126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80597e+04    3.77860e+05    9.43458e+05   -5.81178e+04   -7.29632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12973e+04   -5.85706e+06    1.17993e+06   -4.67713e+06   -4.11997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12223e+02   -2.10792e+02   -5.70685e+01    5.43099e-06

           Step           Time
       31525000    63050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17593e+04    6.00515e+04    4.10453e+04    3.69969e+03   -9.52294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82046e+04    3.78475e+05    9.46674e+05   -5.81656e+04   -7.30658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11842e+04   -5.86318e+06    1.18385e+06   -4.67933e+06   -4.11991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13263e+02   -2.11139e+02   -1.70058e+01    5.45738e-06

           Step           Time
       31530000    63060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17811e+04    6.00307e+04    4.10960e+04    3.70999e+03   -9.68249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84037e+04    3.78300e+05    9.48126e+05   -5.81262e+04   -7.30128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11184e+04   -5.85652e+06    1.18181e+06   -4.67471e+06   -4.11976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12722e+02   -2.10853e+02    7.28842e-01    5.37955e-06

           Step           Time
       31535000    63070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16610e+04    6.03195e+04    4.10353e+04    3.59982e+03   -9.76425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84126e+04    3.77178e+05    9.46897e+05   -5.80531e+04   -7.30064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14895e+04   -5.85786e+06    1.17946e+06   -4.67841e+06   -4.11970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12099e+02   -2.10324e+02    4.79500e+00    5.42851e-06

           Step           Time
       31540000    63080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18482e+04    6.00062e+04    4.09020e+04    3.63330e+03   -9.53716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83665e+04    3.77991e+05    9.51232e+05   -5.81518e+04   -7.30886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14721e+04   -5.86109e+06    1.18601e+06   -4.67509e+06   -4.11964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13832e+02   -2.11038e+02    4.59517e+01    5.53507e-06

           Step           Time
       31545000    63090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15300e+04    5.98299e+04    4.14346e+04    3.58975e+03   -9.75197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83329e+04    3.77357e+05    9.47537e+05   -5.81098e+04   -7.30324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10380e+04   -5.86045e+06    1.18231e+06   -4.67814e+06   -4.11959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12855e+02   -2.10734e+02    4.83288e+00    5.44942e-06

           Step           Time
       31550000    63100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14899e+04    6.04838e+04    4.10123e+04    3.80707e+03   -9.52030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84579e+04    3.77455e+05    9.42881e+05   -5.81851e+04   -7.29700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11107e+04   -5.85801e+06    1.18440e+06   -4.67361e+06   -4.11943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13407e+02   -2.11280e+02   -2.73827e+01    5.40945e-06

           Step           Time
       31555000    63110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12606e+04    6.06242e+04    4.08350e+04    3.70739e+03   -9.59554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85969e+04    3.77518e+05    9.49949e+05   -5.82335e+04   -7.30694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08766e+04   -5.86140e+06    1.18170e+06   -4.67970e+06   -4.11935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.11632e+02    9.08563e+01    5.51722e-06

           Step           Time
       31560000    63120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17086e+04    5.92792e+04    4.11315e+04    3.67671e+03   -9.50358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83099e+04    3.78175e+05    9.49608e+05   -5.80888e+04   -7.30246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11372e+04   -5.85703e+06    1.18159e+06   -4.67544e+06   -4.11929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12664e+02   -2.10582e+02    1.03157e+01    5.56920e-06

           Step           Time
       31565000    63130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17851e+04    5.93927e+04    4.10992e+04    3.66474e+03   -9.46425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82674e+04    3.76851e+05    9.45740e+05   -5.81902e+04   -7.30345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09866e+04   -5.86331e+06    1.17874e+06   -4.68458e+06   -4.11926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11909e+02   -2.11317e+02   -8.04890e+00    5.36258e-06

           Step           Time
       31570000    63140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15467e+04    6.06824e+04    4.12039e+04    3.64418e+03   -9.60713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84072e+04    3.78488e+05    9.45256e+05   -5.80841e+04   -7.29770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13127e+04   -5.85485e+06    1.18607e+06   -4.66878e+06   -4.11901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13848e+02   -2.10548e+02   -7.76814e-01    5.63321e-06

           Step           Time
       31575000    63150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17866e+04    6.04550e+04    4.09999e+04    3.72252e+03   -9.57354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82392e+04    3.78052e+05    9.50388e+05   -5.81675e+04   -7.31110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09535e+04   -5.86425e+06    1.18464e+06   -4.67961e+06   -4.11899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13470e+02   -2.11153e+02    2.47268e+01    5.51274e-06

           Step           Time
       31580000    63160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13594e+04    6.01424e+04    4.09951e+04    3.71611e+03   -9.52987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84413e+04    3.78428e+05    9.44676e+05   -5.82700e+04   -7.30439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11447e+04   -5.86328e+06    1.18310e+06   -4.68018e+06   -4.11885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13063e+02   -2.11896e+02   -9.45273e+00    5.41516e-06

           Step           Time
       31585000    63170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19955e+04    5.92773e+04    4.08455e+04    3.61964e+03   -9.47725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82717e+04    3.77766e+05    9.44560e+05   -5.81089e+04   -7.30539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13798e+04   -5.86526e+06    1.18502e+06   -4.68024e+06   -4.11885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13571e+02   -2.10728e+02   -6.21079e+01    5.53299e-06

           Step           Time
       31590000    63180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13680e+04    6.00977e+04    4.09656e+04    3.54963e+03   -9.45427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84033e+04    3.78269e+05    9.48211e+05   -5.82135e+04   -7.30887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09190e+04   -5.86475e+06    1.18506e+06   -4.67969e+06   -4.11876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13583e+02   -2.11486e+02    5.19919e+01    5.49583e-06

           Step           Time
       31595000    63190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16174e+04    6.05071e+04    4.10284e+04    3.70867e+03   -9.62360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83965e+04    3.78099e+05    9.44040e+05   -5.81826e+04   -7.30321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11284e+04   -5.86249e+06    1.18817e+06   -4.67432e+06   -4.11866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14404e+02   -2.11262e+02    7.22371e-01    5.45425e-06

           Step           Time
       31600000    63200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17042e+04    6.03469e+04    4.11109e+04    3.78370e+03   -9.47988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83907e+04    3.77511e+05    9.55279e+05   -5.81689e+04   -7.31031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11890e+04   -5.85864e+06    1.18716e+06   -4.67148e+06   -4.11853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14137e+02   -2.11163e+02    6.55973e+01    5.56428e-06

           Step           Time
       31605000    63210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16445e+04    6.04029e+04    4.11047e+04    3.70637e+03   -9.54661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81258e+04    3.78430e+05    9.45948e+05   -5.81832e+04   -7.30383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13478e+04   -5.86085e+06    1.18496e+06   -4.67589e+06   -4.11848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13555e+02   -2.11266e+02   -1.78235e+01    5.41069e-06

           Step           Time
       31610000    63220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14710e+04    6.04775e+04    4.11052e+04    3.65083e+03   -9.63471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83519e+04    3.77724e+05    9.49475e+05   -5.81248e+04   -7.30791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10106e+04   -5.86240e+06    1.18099e+06   -4.68141e+06   -4.11838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12505e+02   -2.10843e+02    3.30794e+01    5.50579e-06

           Step           Time
       31615000    63230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16490e+04    6.00011e+04    4.11050e+04    3.72624e+03   -9.63983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84688e+04    3.77235e+05    9.54529e+05   -5.81967e+04   -7.31392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11283e+04   -5.86391e+06    1.18568e+06   -4.67823e+06   -4.11831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13746e+02   -2.11364e+02    1.30232e+02    5.42016e-06

           Step           Time
       31620000    63240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13261e+04    6.00266e+04    4.12325e+04    3.82237e+03   -9.74548e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81747e+04    3.78089e+05    9.41814e+05   -5.81227e+04   -7.29890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11051e+04   -5.86117e+06    1.18154e+06   -4.67963e+06   -4.11827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12650e+02   -2.10828e+02   -5.26475e+01    5.43829e-06

           Step           Time
       31625000    63250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18009e+04    6.04781e+04    4.12338e+04    3.78735e+03   -9.56853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81660e+04    3.77092e+05    9.48604e+05   -5.82256e+04   -7.31260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06982e+04   -5.86854e+06    1.18113e+06   -4.68740e+06   -4.11810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12543e+02   -2.11574e+02   -1.55382e+01    5.48150e-06

           Step           Time
       31630000    63260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16561e+04    5.99290e+04    4.05425e+04    3.48387e+03   -9.38202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81562e+04    3.77788e+05    9.52462e+05   -5.81043e+04   -7.31466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08907e+04   -5.86724e+06    1.18242e+06   -4.68481e+06   -4.11811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.10694e+02    5.11107e+00    5.48201e-06

           Step           Time
       31635000    63270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15469e+04    5.97714e+04    4.12813e+04    3.54395e+03   -9.64323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83381e+04    3.77628e+05    9.56426e+05   -5.82573e+04   -7.32295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11783e+04   -5.87114e+06    1.18534e+06   -4.68579e+06   -4.11802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13657e+02   -2.11804e+02    1.11603e+02    5.50474e-06

           Step           Time
       31640000    63280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17631e+04    6.04091e+04    4.12134e+04    3.54540e+03   -9.44535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82851e+04    3.76802e+05    9.52228e+05   -5.81388e+04   -7.30611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08976e+04   -5.85855e+06    1.18472e+06   -4.67383e+06   -4.11797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13492e+02   -2.10944e+02    4.50672e+01    5.51182e-06

           Step           Time
       31645000    63290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15264e+04    6.06328e+04    4.10983e+04    3.65316e+03   -9.66534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82848e+04    3.77749e+05    9.51690e+05   -5.80722e+04   -7.30793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12597e+04   -5.85978e+06    1.18241e+06   -4.67736e+06   -4.11779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12881e+02   -2.10462e+02    2.75971e+01    5.46400e-06

           Step           Time
       31650000    63300.00000

Writing checkpoint, step 31650000 at Thu Sep 12 00:20:34 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13062e+04    6.00504e+04    4.10849e+04    3.61460e+03   -9.56378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82580e+04    3.77601e+05    9.46701e+05   -5.81221e+04   -7.30359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09974e+04   -5.86166e+06    1.18274e+06   -4.67892e+06   -4.11777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.10823e+02   -2.27490e+01    5.47800e-06

           Step           Time
       31655000    63310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11979e+04    5.99030e+04    4.10208e+04    3.71539e+03   -9.45827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82142e+04    3.78064e+05    9.51113e+05   -5.81545e+04   -7.31097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10604e+04   -5.86429e+06    1.18115e+06   -4.68314e+06   -4.11763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12548e+02   -2.11058e+02    3.43030e+01    5.47743e-06

           Step           Time
       31660000    63320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17720e+04    5.99269e+04    4.10810e+04    3.64853e+03   -9.70649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84376e+04    3.78638e+05    9.43905e+05   -5.82167e+04   -7.29657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10029e+04   -5.85608e+06    1.18062e+06   -4.67546e+06   -4.11753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12407e+02   -2.11510e+02   -5.95865e+00    5.51628e-06

           Step           Time
       31665000    63330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22618e+04    6.03213e+04    4.12878e+04    3.76611e+03   -9.57669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81945e+04    3.76994e+05    9.48253e+05   -5.81774e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11510e+04   -5.86085e+06    1.18348e+06   -4.67737e+06   -4.11744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.11225e+02   -1.05754e+01    5.50095e-06

           Step           Time
       31670000    63340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15276e+04    5.99821e+04    4.15768e+04    3.64820e+03   -9.64635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83326e+04    3.78654e+05    9.47089e+05   -5.80838e+04   -7.29945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14010e+04   -5.85497e+06    1.18080e+06   -4.67417e+06   -4.11731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12455e+02   -2.10546e+02    2.42969e+00    5.43719e-06

           Step           Time
       31675000    63350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19273e+04    5.95160e+04    4.12167e+04    3.64132e+03   -9.60950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83269e+04    3.77940e+05    9.48976e+05   -5.81759e+04   -7.30737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11231e+04   -5.86248e+06    1.18444e+06   -4.67804e+06   -4.11738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13418e+02   -2.11214e+02    2.07456e+01    5.48103e-06

           Step           Time
       31680000    63360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17545e+04    6.00333e+04    4.11333e+04    3.63694e+03   -9.47679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82659e+04    3.78242e+05    9.44037e+05   -5.81744e+04   -7.30306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07864e+04   -5.86282e+06    1.18330e+06   -4.67952e+06   -4.11718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13117e+02   -2.11203e+02   -5.43783e+01    5.41015e-06

           Step           Time
       31685000    63370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14002e+04    6.04875e+04    4.12426e+04    3.65747e+03   -9.54092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80895e+04    3.78770e+05    9.47576e+05   -5.81819e+04   -7.30686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10226e+04   -5.86234e+06    1.18433e+06   -4.67801e+06   -4.11706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.11257e+02   -5.18052e+00    5.52992e-06

           Step           Time
       31690000    63380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16983e+04    5.99544e+04    4.13119e+04    3.69079e+03   -9.68499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82608e+04    3.78310e+05    9.41782e+05   -5.81016e+04   -7.29631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12845e+04   -5.85780e+06    1.18516e+06   -4.67265e+06   -4.11708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13607e+02   -2.10675e+02   -6.18351e+01    5.51918e-06

           Step           Time
       31695000    63390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17155e+04    5.96618e+04    4.12211e+04    3.63794e+03   -9.54878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82557e+04    3.78570e+05    9.51290e+05   -5.81817e+04   -7.30806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11562e+04   -5.86028e+06    1.18365e+06   -4.67663e+06   -4.11688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13209e+02   -2.11256e+02    6.79367e+01    5.59949e-06

           Step           Time
       31700000    63400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17751e+04    5.95773e+04    4.09890e+04    3.51190e+03   -9.66789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81748e+04    3.77692e+05    9.51489e+05   -5.81580e+04   -7.31413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09950e+04   -5.86775e+06    1.18089e+06   -4.68687e+06   -4.11685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12477e+02   -2.11084e+02    1.74671e+01    5.51905e-06

           Step           Time
       31705000    63410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16668e+04    5.97020e+04    4.14993e+04    3.80376e+03   -9.62404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81919e+04    3.78250e+05    9.48417e+05   -5.81454e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08361e+04   -5.86059e+06    1.18324e+06   -4.67735e+06   -4.11675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.10993e+02    1.15022e+01    5.45913e-06

           Step           Time
       31710000    63420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17190e+04    6.02234e+04    4.11709e+04    3.76094e+03   -9.56929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81484e+04    3.77648e+05    9.46979e+05   -5.82125e+04   -7.30196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10424e+04   -5.85905e+06    1.18458e+06   -4.67447e+06   -4.11673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13454e+02   -2.11479e+02    3.42489e+01    5.40904e-06

           Step           Time
       31715000    63430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19149e+04    6.07712e+04    4.08982e+04    3.59870e+03   -9.58846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80810e+04    3.77870e+05    9.46400e+05   -5.81957e+04   -7.30263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12910e+04   -5.85959e+06    1.18672e+06   -4.67287e+06   -4.11658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14021e+02   -2.11357e+02    1.28143e+01    5.48150e-06

           Step           Time
       31720000    63440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21536e+04    5.95087e+04    4.07615e+04    3.69061e+03   -9.51418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81687e+04    3.77325e+05    9.47762e+05   -5.81333e+04   -7.30382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11636e+04   -5.86093e+06    1.18275e+06   -4.67818e+06   -4.11642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.10905e+02    5.65835e+00    5.42759e-06

           Step           Time
       31725000    63450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14876e+04    6.02483e+04    4.10107e+04    3.59542e+03   -9.66983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82737e+04    3.77762e+05    9.43715e+05   -5.82047e+04   -7.29918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11711e+04   -5.85979e+06    1.18658e+06   -4.67321e+06   -4.11649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13984e+02   -2.11422e+02   -2.62930e+01    5.54163e-06

           Step           Time
       31730000    63460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17436e+04    6.00900e+04    4.07945e+04    3.63126e+03   -9.56512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83830e+04    3.78169e+05    9.50937e+05   -5.80991e+04   -7.30610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11368e+04   -5.85888e+06    1.18190e+06   -4.67698e+06   -4.11627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12746e+02   -2.10657e+02    5.64913e+01    5.37976e-06

           Step           Time
       31735000    63470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21501e+04    5.95732e+04    4.09807e+04    3.71839e+03   -9.44687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82354e+04    3.78084e+05    9.49399e+05   -5.81673e+04   -7.30561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10704e+04   -5.86002e+06    1.18152e+06   -4.67849e+06   -4.11621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12646e+02   -2.11151e+02    9.09166e+00    5.48817e-06

           Step           Time
       31740000    63480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16540e+04    6.02669e+04    4.08331e+04    3.73905e+03   -9.53366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81386e+04    3.77069e+05    9.45412e+05   -5.82288e+04   -7.30399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11744e+04   -5.86347e+06    1.18188e+06   -4.68159e+06   -4.11620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.11597e+02   -1.72717e+01    5.45495e-06

           Step           Time
       31745000    63490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13986e+04    6.02012e+04    4.10528e+04    3.65304e+03   -9.63867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82531e+04    3.77733e+05    9.48599e+05   -5.81356e+04   -7.30669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15192e+04   -5.86206e+06    1.18325e+06   -4.67881e+06   -4.11613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13102e+02   -2.10921e+02   -1.49930e-01    5.44075e-06

           Step           Time
       31750000    63500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14754e+04    6.00583e+04    4.14815e+04    3.58705e+03   -9.77743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81379e+04    3.77139e+05    9.46937e+05   -5.81037e+04   -7.29940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13210e+04   -5.85715e+06    1.18472e+06   -4.67243e+06   -4.11605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13491e+02   -2.10690e+02    3.87010e+01    5.55121e-06

           Step           Time
       31755000    63510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13923e+04    6.00696e+04    4.14442e+04    3.54243e+03   -9.80446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81226e+04    3.77385e+05    9.44943e+05   -5.80967e+04   -7.30148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07821e+04   -5.86170e+06    1.18117e+06   -4.68053e+06   -4.11588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12552e+02   -2.10640e+02   -6.78330e+01    5.43203e-06

           Step           Time
       31760000    63520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17704e+04    6.01372e+04    4.11705e+04    3.59759e+03   -9.58944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82786e+04    3.78734e+05    9.45728e+05   -5.81792e+04   -7.30178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14853e+04   -5.85865e+06    1.18366e+06   -4.67499e+06   -4.11578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13211e+02   -2.11238e+02    2.94719e-01    5.45557e-06

           Step           Time
       31765000    63530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16301e+04    5.98408e+04    4.12026e+04    3.65989e+03   -9.66443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82787e+04    3.78102e+05    9.42665e+05   -5.80996e+04   -7.29759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15113e+04   -5.85847e+06    1.18179e+06   -4.67668e+06   -4.11568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.10661e+02   -4.25631e+01    5.46613e-06

           Step           Time
       31770000    63540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15555e+04    6.02408e+04    4.13452e+04    3.85417e+03   -9.58822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81942e+04    3.78100e+05    9.43852e+05   -5.81833e+04   -7.29938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10598e+04   -5.85895e+06    1.18443e+06   -4.67452e+06   -4.11561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.11267e+02    4.49597e+00    5.43702e-06

           Step           Time
       31775000    63550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15284e+04    5.97322e+04    4.11332e+04    3.59704e+03   -9.49888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80444e+04    3.78995e+05    9.53181e+05   -5.81252e+04   -7.31165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12343e+04   -5.86183e+06    1.18042e+06   -4.68141e+06   -4.11553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12354e+02   -2.10846e+02    2.82851e+01    5.51856e-06

           Step           Time
       31780000    63560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11943e+04    6.05840e+04    4.11360e+04    3.54712e+03   -9.77811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82545e+04    3.78110e+05    9.46383e+05   -5.82028e+04   -7.30576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06833e+04   -5.86385e+06    1.18002e+06   -4.68382e+06   -4.11546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12248e+02   -2.11409e+02   -1.17794e+01    5.51025e-06

           Step           Time
       31785000    63570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18115e+04    6.00790e+04    4.10558e+04    3.57034e+03   -9.64920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81408e+04    3.77544e+05    9.43200e+05   -5.80529e+04   -7.29521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10977e+04   -5.85641e+06    1.18332e+06   -4.67309e+06   -4.11529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13121e+02   -2.10322e+02   -6.23303e+01    5.50841e-06

           Step           Time
       31790000    63580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16979e+04    6.06637e+04    4.08820e+04    3.69095e+03   -9.69943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79739e+04    3.77981e+05    9.47377e+05   -5.80767e+04   -7.30415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09929e+04   -5.86067e+06    1.18098e+06   -4.67969e+06   -4.11523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12503e+02   -2.10494e+02   -5.95434e+01    5.38182e-06

           Step           Time
       31795000    63590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16117e+04    5.96838e+04    4.10348e+04    3.62452e+03   -9.62201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85622e+04    3.77589e+05    9.46158e+05   -5.81658e+04   -7.30475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10287e+04   -5.86324e+06    1.18514e+06   -4.67810e+06   -4.11522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13603e+02   -2.11140e+02   -2.34614e+01    5.55955e-06

           Step           Time
       31800000    63600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16551e+04    5.99382e+04    4.10284e+04    3.62779e+03   -9.63708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81395e+04    3.77836e+05    9.43280e+05   -5.81324e+04   -7.29831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08887e+04   -5.85969e+06    1.18202e+06   -4.67767e+06   -4.11519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12776e+02   -2.10898e+02   -6.29243e+01    5.46893e-06

           Step           Time
       31805000    63610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19101e+04    6.11211e+04    4.07936e+04    3.66583e+03   -9.70461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78646e+04    3.77920e+05    9.47190e+05   -5.81163e+04   -7.30360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07631e+04   -5.86019e+06    1.18215e+06   -4.67804e+06   -4.11500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12812e+02   -2.10781e+02   -5.40408e+01    5.41007e-06

           Step           Time
       31810000    63620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12723e+04    5.98903e+04    4.11551e+04    3.56014e+03   -9.48658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82637e+04    3.78615e+05    9.53054e+05   -5.81972e+04   -7.31319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07754e+04   -5.86429e+06    1.18252e+06   -4.68177e+06   -4.11494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.11368e+02    6.43758e+01    5.38362e-06

           Step           Time
       31815000    63630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15551e+04    5.98806e+04    4.12361e+04    3.59889e+03   -9.68507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83474e+04    3.77498e+05    9.45047e+05   -5.80971e+04   -7.29719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11460e+04   -5.85666e+06    1.18094e+06   -4.67572e+06   -4.11491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12492e+02   -2.10642e+02   -3.33502e+01    5.39425e-06

Writing checkpoint, step 31818500 at Thu Sep 12 00:35:33 2024


           Step           Time
       31820000    63640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15412e+04    5.96411e+04    4.13273e+04    3.56683e+03   -9.66306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81345e+04    3.77923e+05    9.46596e+05   -5.81521e+04   -7.30593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11793e+04   -5.86384e+06    1.18051e+06   -4.68332e+06   -4.11477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12378e+02   -2.11041e+02   -1.28862e+01    5.39113e-06

           Step           Time
       31825000    63650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15744e+04    6.00386e+04    4.14364e+04    3.73378e+03   -9.63804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81231e+04    3.77525e+05    9.52745e+05   -5.81299e+04   -7.31160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11081e+04   -5.86309e+06    1.18378e+06   -4.67930e+06   -4.11468e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13244e+02   -2.10880e+02    4.48415e+01    5.39557e-06

           Step           Time
       31830000    63660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14483e+04    6.02704e+04    4.10484e+04    3.71859e+03   -9.63274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81213e+04    3.78225e+05    9.47693e+05   -5.82010e+04   -7.30752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09525e+04   -5.86387e+06    1.18243e+06   -4.68144e+06   -4.11465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.11395e+02   -1.44159e+01    5.39812e-06

           Step           Time
       31835000    63670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19456e+04    6.00144e+04    4.13584e+04    3.78859e+03   -9.70556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82343e+04    3.76982e+05    9.46980e+05   -5.82348e+04   -7.30260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11543e+04   -5.86008e+06    1.18373e+06   -4.67635e+06   -4.11442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.11641e+02    2.87253e+01    5.37727e-06

           Step           Time
       31840000    63680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17105e+04    5.96045e+04    4.11584e+04    3.92183e+03   -9.48891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82004e+04    3.77240e+05    9.51058e+05   -5.80642e+04   -7.30555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13953e+04   -5.85882e+06    1.18269e+06   -4.67613e+06   -4.11441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.10404e+02   -7.84646e+00    5.42169e-06

           Step           Time
       31845000    63690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14929e+04    6.08211e+04    4.08568e+04    3.65681e+03   -9.47193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82443e+04    3.76870e+05    9.45769e+05   -5.81550e+04   -7.29995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09834e+04   -5.85888e+06    1.18440e+06   -4.67448e+06   -4.11440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13407e+02   -2.11062e+02   -2.44460e+00    5.30557e-06

           Step           Time
       31850000    63700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15267e+04    6.04168e+04    4.10647e+04    3.54777e+03   -9.47088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82950e+04    3.76745e+05    9.48716e+05   -5.82280e+04   -7.30548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08491e+04   -5.86202e+06    1.18555e+06   -4.67647e+06   -4.11431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13712e+02   -2.11592e+02    3.84432e+01    5.42660e-06

           Step           Time
       31855000    63710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16152e+04    6.07626e+04    4.09597e+04    3.54008e+03   -9.53172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82816e+04    3.77106e+05    9.49373e+05   -5.80990e+04   -7.30498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.17406e+04   -5.85923e+06    1.18195e+06   -4.67727e+06   -4.11408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.10656e+02    1.00018e+01    5.33673e-06

           Step           Time
       31860000    63720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18665e+04    6.00987e+04    4.07012e+04    3.61426e+03   -9.50537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81985e+04    3.77761e+05    9.51892e+05   -5.81634e+04   -7.31092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10755e+04   -5.86338e+06    1.18072e+06   -4.68266e+06   -4.11406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12434e+02   -2.11123e+02    6.53924e+01    5.34261e-06

           Step           Time
       31865000    63730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17993e+04    5.95427e+04    4.06474e+04    3.54962e+03   -9.29936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81960e+04    3.76535e+05    9.48376e+05   -5.80942e+04   -7.30426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11100e+04   -5.86190e+06    1.17941e+06   -4.68249e+06   -4.11400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12086e+02   -2.10621e+02   -2.94847e+01    5.37287e-06

           Step           Time
       31870000    63740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18334e+04    6.06052e+04    4.09583e+04    3.75406e+03   -9.50024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81820e+04    3.77796e+05    9.51159e+05   -5.81591e+04   -7.30636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10502e+04   -5.85868e+06    1.18500e+06   -4.67368e+06   -4.11392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13566e+02   -2.11092e+02    4.79523e+01    5.35017e-06

           Step           Time
       31875000    63750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15267e+04    5.99308e+04    4.06073e+04    3.68802e+03   -9.38494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83633e+04    3.77390e+05    9.48971e+05   -5.80809e+04   -7.30505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10442e+04   -5.86100e+06    1.18454e+06   -4.67645e+06   -4.11384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.10525e+02    4.54312e+00    5.34968e-06

           Step           Time
       31880000    63760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18929e+04    6.04506e+04    4.10438e+04    3.63235e+03   -9.42639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80847e+04    3.77165e+05    9.54278e+05   -5.80693e+04   -7.31232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10664e+04   -5.86220e+06    1.18608e+06   -4.67612e+06   -4.11375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13852e+02   -2.10441e+02    3.95429e+01    5.40297e-06

           Step           Time
       31885000    63770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13873e+04    6.01012e+04    4.13351e+04    3.75925e+03   -9.68573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81120e+04    3.77544e+05    9.47387e+05   -5.81009e+04   -7.30634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07543e+04   -5.86375e+06    1.18215e+06   -4.68160e+06   -4.11375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12811e+02   -2.10670e+02   -2.13316e+01    5.34959e-06

           Step           Time
       31890000    63780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13974e+04    5.92681e+04    4.09970e+04    3.78840e+03   -9.59360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84144e+04    3.78069e+05    9.46900e+05   -5.81651e+04   -7.30430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11127e+04   -5.86211e+06    1.18117e+06   -4.68094e+06   -4.11361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12553e+02   -2.11135e+02    1.14163e+01    5.28392e-06

           Step           Time
       31895000    63790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19551e+04    5.97623e+04    4.09772e+04    3.77318e+03   -9.50493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83289e+04    3.77660e+05    9.48836e+05   -5.81461e+04   -7.30531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10077e+04   -5.86066e+06    1.18264e+06   -4.67802e+06   -4.11352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.10997e+02    1.55537e+01    5.35822e-06

           Step           Time
       31900000    63800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16576e+04    5.99597e+04    4.10802e+04    3.63852e+03   -9.59683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82497e+04    3.77456e+05    9.47118e+05   -5.81774e+04   -7.30252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08277e+04   -5.86031e+06    1.18289e+06   -4.67741e+06   -4.11345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.11224e+02    1.03490e+01    5.31776e-06

           Step           Time
       31905000    63810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12352e+04    5.96925e+04    4.10558e+04    3.61138e+03   -9.34865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84598e+04    3.77621e+05    9.49210e+05   -5.81091e+04   -7.30708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09328e+04   -5.86271e+06    1.18090e+06   -4.68182e+06   -4.11331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12480e+02   -2.10729e+02    4.82520e+00    5.36632e-06

           Step           Time
       31910000    63820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14183e+04    6.04024e+04    4.09939e+04    3.70960e+03   -9.46547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83169e+04    3.77882e+05    9.44106e+05   -5.81415e+04   -7.30067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12919e+04   -5.86015e+06    1.18190e+06   -4.67825e+06   -4.11321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12745e+02   -2.10964e+02   -2.21234e+01    5.40542e-06

           Step           Time
       31915000    63830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14805e+04    6.01881e+04    4.11255e+04    3.69550e+03   -9.66658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81731e+04    3.78390e+05    9.48359e+05   -5.81480e+04   -7.30999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12361e+04   -5.86515e+06    1.18206e+06   -4.68310e+06   -4.11314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.11011e+02   -4.21982e+00    5.39136e-06

           Step           Time
       31920000    63840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16227e+04    6.04856e+04    4.11420e+04    3.53500e+03   -9.35161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82418e+04    3.77925e+05    9.47842e+05   -5.81242e+04   -7.30009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13396e+04   -5.85543e+06    1.18288e+06   -4.67255e+06   -4.11302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.10839e+02    2.76202e+01    5.34926e-06

           Step           Time
       31925000    63850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15958e+04    5.97429e+04    4.10470e+04    3.79412e+03   -9.56085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85218e+04    3.77461e+05    9.47066e+05   -5.81304e+04   -7.30490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11360e+04   -5.86222e+06    1.18379e+06   -4.67844e+06   -4.11299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13245e+02   -2.10883e+02    2.45025e+01    5.29393e-06

           Step           Time
       31930000    63860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12506e+04    6.01843e+04    4.08004e+04    3.67238e+03   -9.43065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84542e+04    3.77844e+05    9.43854e+05   -5.81273e+04   -7.30024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09470e+04   -5.86079e+06    1.18071e+06   -4.68007e+06   -4.11282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12432e+02   -2.10861e+02   -4.91901e+01    5.37859e-06

           Step           Time
       31935000    63870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13444e+04    6.00297e+04    4.10626e+04    3.71747e+03   -9.49823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84515e+04    3.77738e+05    9.47902e+05   -5.81202e+04   -7.30496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12505e+04   -5.86109e+06    1.18417e+06   -4.67691e+06   -4.11286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13347e+02   -2.10810e+02    3.29598e+00    5.42362e-06

           Step           Time
       31940000    63880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18962e+04    6.01734e+04    4.10147e+04    3.58850e+03   -9.62191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81968e+04    3.78326e+05    9.48454e+05   -5.81596e+04   -7.30728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11394e+04   -5.86228e+06    1.18452e+06   -4.67776e+06   -4.11272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13439e+02   -2.11095e+02    3.55099e+00    5.31890e-06

           Step           Time
       31945000    63890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17531e+04    6.00731e+04    4.11620e+04    3.75235e+03   -9.65831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82520e+04    3.77362e+05    9.49770e+05   -5.81584e+04   -7.30396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10135e+04   -5.85864e+06    1.18139e+06   -4.67724e+06   -4.11272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12611e+02   -2.11086e+02    2.90218e+01    5.36482e-06

           Step           Time
       31950000    63900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15141e+04    6.01565e+04    4.12106e+04    3.73396e+03   -9.44430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81578e+04    3.77969e+05    9.46525e+05   -5.81039e+04   -7.30008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11744e+04   -5.85719e+06    1.18161e+06   -4.67558e+06   -4.11261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.10692e+02   -1.29513e+01    5.30460e-06

           Step           Time
       31955000    63910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16239e+04    6.05560e+04    4.10035e+04    3.70487e+03   -9.52199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81734e+04    3.77161e+05    9.51155e+05   -5.81560e+04   -7.30691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10022e+04   -5.86021e+06    1.18357e+06   -4.67664e+06   -4.11246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.11069e+02    5.19153e+01    5.31953e-06

           Step           Time
       31960000    63920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14762e+04    5.97962e+04    4.12510e+04    3.68838e+03   -9.53171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83075e+04    3.77100e+05    9.50781e+05   -5.82126e+04   -7.30837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07385e+04   -5.86297e+06    1.18186e+06   -4.68111e+06   -4.11245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.11480e+02    4.76591e+01    5.38263e-06

           Step           Time
       31965000    63930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16804e+04    5.98669e+04    4.14529e+04    3.76546e+03   -9.54542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83317e+04    3.77681e+05    9.52765e+05   -5.81711e+04   -7.30884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13173e+04   -5.85970e+06    1.18543e+06   -4.67427e+06   -4.11243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13680e+02   -2.11178e+02    7.10313e+01    5.33193e-06

           Step           Time
       31970000    63940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17097e+04    5.98354e+04    4.09624e+04    3.72200e+03   -9.56542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83358e+04    3.77844e+05    9.46208e+05   -5.80765e+04   -7.30282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14313e+04   -5.86041e+06    1.18534e+06   -4.67507e+06   -4.11240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13656e+02   -2.10493e+02   -2.22903e+01    5.33325e-06

           Step           Time
       31975000    63950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15220e+04    6.03951e+04    4.11018e+04    3.57686e+03   -9.60654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82263e+04    3.77114e+05    9.50740e+05   -5.82353e+04   -7.30663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06685e+04   -5.86113e+06    1.18353e+06   -4.67759e+06   -4.11222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.11645e+02    7.50780e+01    5.39667e-06

           Step           Time
       31980000    63960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17719e+04    6.02273e+04    4.12329e+04    3.70809e+03   -9.46586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79938e+04    3.77695e+05    9.48455e+05   -5.81461e+04   -7.30797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08983e+04   -5.86360e+06    1.18517e+06   -4.67843e+06   -4.11215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13611e+02   -2.10997e+02   -2.83228e+01    5.40367e-06

           Step           Time
       31985000    63970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16095e+04    5.98286e+04    4.10987e+04    3.58924e+03   -9.67408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83132e+04    3.77600e+05    9.44183e+05   -5.81159e+04   -7.30084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12770e+04   -5.86113e+06    1.18362e+06   -4.67751e+06   -4.11204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13201e+02   -2.10779e+02   -1.99906e+01    5.35643e-06

Writing checkpoint, step 31987200 at Thu Sep 12 00:50:34 2024


           Step           Time
       31990000    63980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14330e+04    6.00341e+04    4.12582e+04    3.65845e+03   -9.37716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82775e+04    3.77757e+05    9.49165e+05   -5.80747e+04   -7.30248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13403e+04   -5.85701e+06    1.18234e+06   -4.67467e+06   -4.11203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12862e+02   -2.10480e+02    4.27050e+01    5.39884e-06

           Step           Time
       31995000    63990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15166e+04    5.96329e+04    4.07136e+04    3.76056e+03   -9.47646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83000e+04    3.77805e+05    9.48514e+05   -5.81544e+04   -7.30887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08867e+04   -5.86537e+06    1.18197e+06   -4.68340e+06   -4.11195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12765e+02   -2.11058e+02   -2.00805e+01    5.36898e-06

           Step           Time
       32000000    64000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16745e+04    5.97736e+04    4.14216e+04    3.58192e+03   -9.60595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82032e+04    3.78506e+05    9.50054e+05   -5.81428e+04   -7.30977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11360e+04   -5.86317e+06    1.18333e+06   -4.67984e+06   -4.11187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.10973e+02   -2.15366e+01    5.37321e-06

           Step           Time
       32005000    64010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13649e+04    6.06174e+04    4.11387e+04    3.66192e+03   -9.50143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83402e+04    3.77758e+05    9.48518e+05   -5.80790e+04   -7.30236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11553e+04   -5.85739e+06    1.18204e+06   -4.67535e+06   -4.11176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12782e+02   -2.10512e+02    2.50294e+01    5.35214e-06

           Step           Time
       32010000    64020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16811e+04    5.99358e+04    4.09127e+04    3.59451e+03   -9.43065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82268e+04    3.77199e+05    9.47638e+05   -5.81954e+04   -7.30837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10056e+04   -5.86580e+06    1.18242e+06   -4.68338e+06   -4.11165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.11355e+02    1.49410e+01    5.36593e-06

           Step           Time
       32015000    64030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13096e+04    6.01248e+04    4.11414e+04    3.71321e+03   -9.64852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83334e+04    3.78878e+05    9.49166e+05   -5.80723e+04   -7.30260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09983e+04   -5.85665e+06    1.18492e+06   -4.67173e+06   -4.11164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13544e+02   -2.10463e+02    4.65038e+01    5.37086e-06

           Step           Time
       32020000    64040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15745e+04    6.00172e+04    4.11191e+04    3.59956e+03   -9.73713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82898e+04    3.77950e+05    9.52112e+05   -5.81388e+04   -7.31267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08023e+04   -5.86508e+06    1.18421e+06   -4.68087e+06   -4.11156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13357e+02   -2.10945e+02    5.52202e+01    5.32623e-06

           Step           Time
       32025000    64050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18135e+04    6.11108e+04    4.10065e+04    3.72942e+03   -9.56519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82836e+04    3.77927e+05    9.47453e+05   -5.82047e+04   -7.30320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12302e+04   -5.85842e+06    1.18540e+06   -4.67302e+06   -4.11145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13671e+02   -2.11422e+02    3.83142e+01    5.31041e-06

           Step           Time
       32030000    64060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18857e+04    6.03831e+04    4.11486e+04    3.63565e+03   -9.41036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82765e+04    3.77310e+05    9.51534e+05   -5.82076e+04   -7.31098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13400e+04   -5.86309e+06    1.18227e+06   -4.68081e+06   -4.11127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.11443e+02    7.82491e+01    5.25072e-06

           Step           Time
       32035000    64070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09597e+04    5.94591e+04    4.12850e+04    3.68665e+03   -9.59423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83880e+04    3.78775e+05    9.46205e+05   -5.81672e+04   -7.30694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08233e+04   -5.86512e+06    1.18309e+06   -4.68203e+06   -4.11131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.11150e+02    1.05104e+01    5.24788e-06

           Step           Time
       32040000    64080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15448e+04    5.94145e+04    4.13791e+04    3.75184e+03   -9.71735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83748e+04    3.78492e+05    9.48034e+05   -5.81667e+04   -7.30834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08898e+04   -5.86435e+06    1.17989e+06   -4.68446e+06   -4.11116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12214e+02   -2.11147e+02    8.42460e+00    5.39548e-06

           Step           Time
       32045000    64090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21706e+04    6.03686e+04    4.13675e+04    3.68674e+03   -9.38656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80021e+04    3.77518e+05    9.45525e+05   -5.81526e+04   -7.29773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11770e+04   -5.85545e+06    1.18413e+06   -4.67133e+06   -4.11106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13335e+02   -2.11045e+02    1.37883e+01    5.41292e-06

           Step           Time
       32050000    64100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11020e+04    5.98385e+04    4.09609e+04    3.61373e+03   -9.51968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82297e+04    3.78109e+05    9.44657e+05   -5.82051e+04   -7.30640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07761e+04   -5.86684e+06    1.18012e+06   -4.68672e+06   -4.11103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12276e+02   -2.11425e+02   -3.27433e+01    5.33353e-06

           Step           Time
       32055000    64110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17204e+04    5.97639e+04    4.12689e+04    3.60843e+03   -9.66040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82540e+04    3.77920e+05    9.47014e+05   -5.81290e+04   -7.30435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09674e+04   -5.86162e+06    1.18660e+06   -4.67502e+06   -4.11099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13990e+02   -2.10873e+02    1.93844e+00    5.35026e-06

           Step           Time
       32060000    64120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18989e+04    5.91580e+04    4.10449e+04    3.59635e+03   -9.51231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81433e+04    3.77736e+05    9.54147e+05   -5.81404e+04   -7.31454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13300e+04   -5.86514e+06    1.18703e+06   -4.67810e+06   -4.11085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14104e+02   -2.10956e+02    2.87234e+01    5.32184e-06

           Step           Time
       32065000    64130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14485e+04    6.02039e+04    4.10134e+04    3.60307e+03   -9.42530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83100e+04    3.77910e+05    9.47735e+05   -5.81378e+04   -7.30340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13560e+04   -5.85938e+06    1.18056e+06   -4.67882e+06   -4.11071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12392e+02   -2.10938e+02    7.44910e+00    5.37348e-06

           Step           Time
       32070000    64140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14226e+04    6.04016e+04    4.12102e+04    3.72888e+03   -9.59350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84431e+04    3.78084e+05    9.47370e+05   -5.80624e+04   -7.30136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12565e+04   -5.85710e+06    1.18401e+06   -4.67309e+06   -4.11066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13303e+02   -2.10391e+02    4.98396e+00    5.39281e-06

           Step           Time
       32075000    64150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16889e+04    6.00469e+04    4.13281e+04    3.59647e+03   -9.52424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81918e+04    3.78395e+05    9.45209e+05   -5.81618e+04   -7.30498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08647e+04   -5.86335e+06    1.18052e+06   -4.68282e+06   -4.11064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12381e+02   -2.11111e+02   -6.73455e+01    5.31021e-06

           Step           Time
       32080000    64160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12067e+04    6.00998e+04    4.08900e+04    3.41719e+03   -9.63728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82623e+04    3.78117e+05    9.44794e+05   -5.81533e+04   -7.30156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13209e+04   -5.86124e+06    1.18446e+06   -4.67679e+06   -4.11061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13422e+02   -2.11050e+02   -5.54483e+00    5.40059e-06

           Step           Time
       32085000    64170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14152e+04    5.96444e+04    4.13174e+04    3.66763e+03   -9.67676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81773e+04    3.78191e+05    9.50314e+05   -5.81810e+04   -7.30679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07422e+04   -5.86118e+06    1.18038e+06   -4.68080e+06   -4.11042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12343e+02   -2.11251e+02    5.89004e+01    5.39291e-06

           Step           Time
       32090000    64180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19400e+04    5.97903e+04    4.11302e+04    3.74149e+03   -9.56824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83130e+04    3.78783e+05    9.46431e+05   -5.81558e+04   -7.30431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07845e+04   -5.86112e+06    1.18288e+06   -4.67824e+06   -4.11035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13004e+02   -2.11068e+02   -2.99547e+01    5.35208e-06

           Step           Time
       32095000    64190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18446e+04    5.98163e+04    4.07939e+04    3.53981e+03   -9.34415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82416e+04    3.77781e+05    9.44536e+05   -5.81910e+04   -7.30314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07708e+04   -5.86335e+06    1.18092e+06   -4.68242e+06   -4.11022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12487e+02   -2.11323e+02   -6.12807e+01    5.39373e-06

           Step           Time
       32100000    64200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16887e+04    6.06891e+04    4.13139e+04    3.64945e+03   -9.47120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81222e+04    3.76408e+05    9.49592e+05   -5.81622e+04   -7.30626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12617e+04   -5.86117e+06    1.18337e+06   -4.67780e+06   -4.11009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.11114e+02    4.12976e+00    5.36557e-06

           Step           Time
       32105000    64210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12490e+04    6.01317e+04    4.14767e+04    3.70573e+03   -9.66703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83965e+04    3.78181e+05    9.48281e+05   -5.81134e+04   -7.30570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10484e+04   -5.86101e+06    1.18206e+06   -4.67894e+06   -4.11010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12789e+02   -2.10760e+02    2.57022e+01    5.36743e-06

           Step           Time
       32110000    64220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12562e+04    5.99495e+04    4.13638e+04    3.64192e+03   -9.46819e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82842e+04    3.78019e+05    9.51194e+05   -5.81714e+04   -7.30766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06890e+04   -5.86090e+06    1.18568e+06   -4.67522e+06   -4.11006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13746e+02   -2.11181e+02    4.35588e+01    5.43313e-06

           Step           Time
       32115000    64230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17703e+04    5.97570e+04    4.14415e+04    3.71700e+03   -9.53145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82717e+04    3.76596e+05    9.55390e+05   -5.81730e+04   -7.31277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12002e+04   -5.86233e+06    1.18404e+06   -4.67829e+06   -4.10989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.11193e+02    9.82414e+01    5.31001e-06

           Step           Time
       32120000    64240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16430e+04    5.98351e+04    4.10442e+04    3.70352e+03   -9.46116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83853e+04    3.77182e+05    9.45334e+05   -5.81512e+04   -7.30183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11436e+04   -5.86117e+06    1.18190e+06   -4.67927e+06   -4.10981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12746e+02   -2.11035e+02    1.21030e+01    5.31405e-06

           Step           Time
       32125000    64250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19686e+04    6.00726e+04    4.10798e+04    3.67849e+03   -9.50561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82629e+04    3.77289e+05    9.51650e+05   -5.81741e+04   -7.31005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10302e+04   -5.86270e+06    1.18338e+06   -4.67932e+06   -4.10971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.11201e+02    5.31189e+01    5.40092e-06

           Step           Time
       32130000    64260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16870e+04    6.03755e+04    4.10813e+04    3.74448e+03   -9.69114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80059e+04    3.78224e+05    9.47397e+05   -5.81040e+04   -7.30011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12645e+04   -5.85612e+06    1.18247e+06   -4.67365e+06   -4.10965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.10692e+02    1.99269e+00    5.32441e-06

           Step           Time
       32135000    64270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18176e+04    6.00716e+04    4.15800e+04    3.72320e+03   -9.64384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83820e+04    3.77287e+05    9.46614e+05   -5.81215e+04   -7.29781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09879e+04   -5.85511e+06    1.18519e+06   -4.66993e+06   -4.10958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13615e+02   -2.10819e+02   -4.50343e+00    5.34011e-06

           Step           Time
       32140000    64280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14245e+04    5.99915e+04    4.11922e+04    3.47364e+03   -9.39205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82251e+04    3.77408e+05    9.51099e+05   -5.82150e+04   -7.31179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13605e+04   -5.86522e+06    1.18044e+06   -4.68479e+06   -4.10956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.11498e+02    3.11428e+01    5.34294e-06

           Step           Time
       32145000    64290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09771e+04    6.02316e+04    4.11986e+04    3.75451e+03   -9.39788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86587e+04    3.77895e+05    9.46978e+05   -5.81876e+04   -7.30732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06518e+04   -5.86457e+06    1.18719e+06   -4.67737e+06   -4.10949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14146e+02   -2.11298e+02    2.97768e+01    5.39686e-06

           Step           Time
       32150000    64300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18133e+04    6.03875e+04    4.09990e+04    3.55595e+03   -9.57436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83998e+04    3.76897e+05    9.51227e+05   -5.82368e+04   -7.30703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12048e+04   -5.86036e+06    1.18368e+06   -4.67668e+06   -4.10931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.11656e+02    8.07302e+01    5.39958e-06

           Step           Time
       32155000    64310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21787e+04    5.95994e+04    4.07973e+04    3.75067e+03   -9.66670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82502e+04    3.77363e+05    9.49434e+05   -5.81292e+04   -7.30714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08188e+04   -5.86274e+06    1.18087e+06   -4.68187e+06   -4.10932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12474e+02   -2.10875e+02   -4.09667e+01    5.32805e-06

Writing checkpoint, step 32155800 at Thu Sep 12 01:05:34 2024


           Step           Time
       32160000    64320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16227e+04    6.05436e+04    4.13634e+04    3.76592e+03   -9.39613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83603e+04    3.77454e+05    9.44114e+05   -5.81357e+04   -7.30250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11436e+04   -5.86166e+06    1.18413e+06   -4.67754e+06   -4.10920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13334e+02   -2.10922e+02   -1.52338e+01    5.29572e-06

           Step           Time
       32165000    64330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16607e+04    5.97380e+04    4.10629e+04    3.50235e+03   -9.60321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81875e+04    3.77560e+05    9.48463e+05   -5.81270e+04   -7.30750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12006e+04   -5.86385e+06    1.18163e+06   -4.68223e+06   -4.10917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12673e+02   -2.10859e+02   -9.57871e+00    5.39009e-06

           Step           Time
       32170000    64340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12904e+04    5.89749e+04    4.09703e+04    3.58416e+03   -9.56738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82275e+04    3.77679e+05    9.47535e+05   -5.81878e+04   -7.30623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09744e+04   -5.86475e+06    1.18028e+06   -4.68447e+06   -4.10907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12317e+02   -2.11300e+02    1.28116e+01    5.39563e-06

           Step           Time
       32175000    64350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21535e+04    6.02906e+04    4.13213e+04    3.76624e+03   -9.56749e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82187e+04    3.77196e+05    9.43497e+05   -5.80763e+04   -7.29602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10894e+04   -5.85613e+06    1.18542e+06   -4.67071e+06   -4.10892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13676e+02   -2.10492e+02   -8.33382e+01    5.25935e-06

           Step           Time
       32180000    64360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16026e+04    5.93689e+04    4.08820e+04    3.77491e+03   -9.65239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82620e+04    3.77668e+05    9.44861e+05   -5.81984e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07843e+04   -5.86361e+06    1.18474e+06   -4.67887e+06   -4.10889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13496e+02   -2.11377e+02   -3.76284e+01    5.34369e-06

           Step           Time
       32185000    64370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15463e+04    5.97044e+04    4.13902e+04    3.68953e+03   -9.78671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83324e+04    3.78272e+05    9.48306e+05   -5.82699e+04   -7.30796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10691e+04   -5.86371e+06    1.18365e+06   -4.68005e+06   -4.10874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13210e+02   -2.11896e+02   -5.64401e+00    5.40532e-06

           Step           Time
       32190000    64380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10427e+04    5.98297e+04    4.12718e+04    3.73436e+03   -9.48745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82723e+04    3.77640e+05    9.46800e+05   -5.81515e+04   -7.30572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09711e+04   -5.86380e+06    1.18252e+06   -4.68127e+06   -4.10883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12911e+02   -2.11037e+02   -5.55501e+00    5.42903e-06

           Step           Time
       32195000    64390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17849e+04    6.02677e+04    4.09639e+04    3.53420e+03   -9.59052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83462e+04    3.78146e+05    9.51708e+05   -5.81914e+04   -7.30630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11990e+04   -5.85813e+06    1.18390e+06   -4.67423e+06   -4.10861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13274e+02   -2.11326e+02    6.53874e+01    5.40572e-06

           Step           Time
       32200000    64400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16195e+04    5.98720e+04    4.10427e+04    3.88642e+03   -9.54996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81119e+04    3.77720e+05    9.49369e+05   -5.80896e+04   -7.30472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11758e+04   -5.85956e+06    1.18277e+06   -4.67680e+06   -4.10860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.10588e+02    1.47676e+00    5.31323e-06

           Step           Time
       32205000    64410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15743e+04    5.92352e+04    4.11987e+04    3.70895e+03   -9.59339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81548e+04    3.77728e+05    9.45146e+05   -5.82147e+04   -7.30027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10857e+04   -5.86025e+06    1.18206e+06   -4.67819e+06   -4.10865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.11495e+02    1.85990e+01    5.39661e-06

           Step           Time
       32210000    64420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18839e+04    5.99572e+04    4.10463e+04    3.75245e+03   -9.66656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82980e+04    3.77635e+05    9.47843e+05   -5.81273e+04   -7.30208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10166e+04   -5.85844e+06    1.18608e+06   -4.67236e+06   -4.10853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13850e+02   -2.10861e+02    2.00442e+01    5.36753e-06

           Step           Time
       32215000    64430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15995e+04    6.07942e+04    4.11720e+04    3.79737e+03   -9.62564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84126e+04    3.76502e+05    9.51195e+05   -5.80966e+04   -7.30250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10802e+04   -5.85567e+06    1.18517e+06   -4.67050e+06   -4.10837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13610e+02   -2.10639e+02    5.68197e+01    5.39985e-06

           Step           Time
       32220000    64440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16001e+04    6.07806e+04    4.08216e+04    3.64190e+03   -9.47070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81902e+04    3.77328e+05    9.45390e+05   -5.80947e+04   -7.29624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10581e+04   -5.85500e+06    1.18154e+06   -4.67346e+06   -4.10825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12651e+02   -2.10625e+02    7.32838e+00    5.37465e-06

           Step           Time
       32225000    64450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22941e+04    5.99832e+04    4.05551e+04    3.70114e+03   -9.55791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80643e+04    3.77846e+05    9.44326e+05   -5.81378e+04   -7.30202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10996e+04   -5.86185e+06    1.18474e+06   -4.67711e+06   -4.10826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13498e+02   -2.10937e+02   -7.69414e+01    5.34792e-06

           Step           Time
       32230000    64460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19047e+04    6.03132e+04    4.11885e+04    3.65364e+03   -9.64734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82758e+04    3.76742e+05    9.48722e+05   -5.81358e+04   -7.30326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12545e+04   -5.85899e+06    1.18216e+06   -4.67683e+06   -4.10813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12814e+02   -2.10923e+02    2.10309e+00    5.38118e-06

           Step           Time
       32235000    64470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12288e+04    5.95424e+04    4.11027e+04    3.73694e+03   -9.57604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82831e+04    3.77507e+05    9.50710e+05   -5.81251e+04   -7.30900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10441e+04   -5.86354e+06    1.17875e+06   -4.68479e+06   -4.10806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11912e+02   -2.10845e+02    2.56764e+01    5.41604e-06

           Step           Time
       32240000    64480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15410e+04    6.03696e+04    4.14269e+04    3.78848e+03   -9.66468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83595e+04    3.77435e+05    9.51682e+05   -5.80600e+04   -7.30287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13548e+04   -5.85464e+06    1.18481e+06   -4.66983e+06   -4.10804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13517e+02   -2.10374e+02    8.93838e+01    5.32377e-06

           Step           Time
       32245000    64490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13255e+04    6.01764e+04    4.09935e+04    3.58112e+03   -9.55946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82642e+04    3.76839e+05    9.47432e+05   -5.82041e+04   -7.30899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09661e+04   -5.86717e+06    1.18253e+06   -4.68464e+06   -4.10792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12912e+02   -2.11418e+02    1.22759e+01    5.26527e-06

           Step           Time
       32250000    64500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20367e+04    6.05105e+04    4.14306e+04    3.68544e+03   -9.79979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81961e+04    3.76201e+05    9.45557e+05   -5.81255e+04   -7.29976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12089e+04   -5.85886e+06    1.18638e+06   -4.67248e+06   -4.10790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13932e+02   -2.10848e+02   -3.54614e+01    5.34317e-06

           Step           Time
       32255000    64510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17301e+04    6.02674e+04    4.11929e+04    3.72709e+03   -9.55847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84203e+04    3.76959e+05    9.49208e+05   -5.81777e+04   -7.30587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14628e+04   -5.86064e+06    1.18172e+06   -4.67892e+06   -4.10770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12697e+02   -2.11227e+02    3.35537e+01    5.34504e-06

           Step           Time
       32260000    64520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15799e+04    5.97265e+04    4.10086e+04    3.54807e+03   -9.47901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83656e+04    3.77028e+05    9.49526e+05   -5.81172e+04   -7.30556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13172e+04   -5.86106e+06    1.18641e+06   -4.67464e+06   -4.10784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13940e+02   -2.10788e+02    1.61467e+01    5.29016e-06

           Step           Time
       32265000    64530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17514e+04    6.05026e+04    4.13151e+04    3.66667e+03   -9.55358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80453e+04    3.76510e+05    9.51616e+05   -5.81559e+04   -7.31219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09463e+04   -5.86555e+06    1.18247e+06   -4.68308e+06   -4.10758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.11068e+02    2.32736e+01    5.28487e-06

           Step           Time
       32270000    64540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14440e+04    5.98831e+04    4.13292e+04    3.61708e+03   -9.43888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82752e+04    3.77441e+05    9.47813e+05   -5.81662e+04   -7.30915e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14621e+04   -5.86549e+06    1.18031e+06   -4.68517e+06   -4.10750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12326e+02   -2.11143e+02   -8.84367e+00    5.36443e-06

           Step           Time
       32275000    64550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15367e+04    5.91335e+04    4.11186e+04    3.58716e+03   -9.57905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84587e+04    3.77681e+05    9.43129e+05   -5.82389e+04   -7.30094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09648e+04   -5.86315e+06    1.17866e+06   -4.68449e+06   -4.10745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11888e+02   -2.11671e+02   -4.90171e+01    5.31594e-06

           Step           Time
       32280000    64560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19729e+04    5.99236e+04    4.13878e+04    3.78780e+03   -9.74842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82778e+04    3.77288e+05    9.46231e+05   -5.81166e+04   -7.29853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11841e+04   -5.85634e+06    1.18537e+06   -4.67097e+06   -4.10733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13664e+02   -2.10784e+02    6.30539e-01    5.36424e-06

           Step           Time
       32285000    64570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14067e+04    6.04989e+04    4.06003e+04    3.62413e+03   -9.54472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82946e+04    3.76885e+05    9.55484e+05   -5.81896e+04   -7.31376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07761e+04   -5.86392e+06    1.18276e+06   -4.68117e+06   -4.10731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12972e+02   -2.11313e+02    7.99531e+01    5.34230e-06

           Step           Time
       32290000    64580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14736e+04    6.07964e+04    4.11153e+04    3.73989e+03   -9.47023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83695e+04    3.76898e+05    9.43212e+05   -5.81601e+04   -7.29786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09646e+04   -5.85892e+06    1.18380e+06   -4.67511e+06   -4.10720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13249e+02   -2.11099e+02   -4.23988e+01    5.38516e-06

           Step           Time
       32295000    64590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18328e+04    5.97520e+04    4.11170e+04    3.62313e+03   -9.42888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82862e+04    3.77722e+05    9.47177e+05   -5.81213e+04   -7.30391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08808e+04   -5.86107e+06    1.18516e+06   -4.67591e+06   -4.10723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13608e+02   -2.10818e+02    6.44325e-01    5.38351e-06

           Step           Time
       32300000    64600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15420e+04    5.99823e+04    4.11348e+04    3.68700e+03   -9.51978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84364e+04    3.77637e+05    9.45282e+05   -5.82059e+04   -7.29978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09193e+04   -5.85889e+06    1.18468e+06   -4.67420e+06   -4.10703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13482e+02   -2.11431e+02    2.02113e+01    5.32485e-06

           Step           Time
       32305000    64610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14567e+04    6.02467e+04    4.10151e+04    3.73013e+03   -9.56510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83127e+04    3.77150e+05    9.45726e+05   -5.81090e+04   -7.30371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12710e+04   -5.86248e+06    1.17927e+06   -4.68321e+06   -4.10696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12049e+02   -2.10729e+02   -7.14198e+01    5.32934e-06

           Step           Time
       32310000    64620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20538e+04    5.98434e+04    4.13055e+04    3.63252e+03   -9.59551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83018e+04    3.76831e+05    9.43462e+05   -5.81396e+04   -7.30235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12047e+04   -5.86345e+06    1.18428e+06   -4.67917e+06   -4.10688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13377e+02   -2.10950e+02   -7.13998e+01    5.32402e-06

           Step           Time
       32315000    64630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14538e+04    6.00325e+04    4.12242e+04    3.65390e+03   -9.67679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84040e+04    3.77147e+05    9.47142e+05   -5.80424e+04   -7.29678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13167e+04   -5.85412e+06    1.18387e+06   -4.67025e+06   -4.10690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13266e+02   -2.10246e+02    4.46544e+01    5.35746e-06

           Step           Time
       32320000    64640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17336e+04    5.98478e+04    4.09424e+04    3.64824e+03   -9.64643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84839e+04    3.77260e+05    9.51360e+05   -5.81516e+04   -7.30885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10877e+04   -5.86228e+06    1.18364e+06   -4.67864e+06   -4.10674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.11038e+02    1.07012e+01    5.25836e-06

Writing checkpoint, step 32324400 at Thu Sep 12 01:20:33 2024


           Step           Time
       32325000    64650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16544e+04    6.01909e+04    4.11497e+04    3.71615e+03   -9.60756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85959e+04    3.78370e+05    9.53092e+05   -5.82294e+04   -7.31313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12781e+04   -5.86292e+06    1.18649e+06   -4.67643e+06   -4.10673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13961e+02   -2.11602e+02    8.38247e+01    5.39652e-06

           Step           Time
       32330000    64660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16828e+04    6.02922e+04    4.15652e+04    3.63124e+03   -9.66470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82937e+04    3.77476e+05    9.49858e+05   -5.82150e+04   -7.30783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11632e+04   -5.86175e+06    1.18444e+06   -4.67731e+06   -4.10657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13417e+02   -2.11497e+02    5.88041e+01    5.39592e-06

           Step           Time
       32335000    64670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17664e+04    5.97485e+04    4.13898e+04    3.71009e+03   -9.65254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81111e+04    3.78076e+05    9.44689e+05   -5.81391e+04   -7.29960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09458e+04   -5.85896e+06    1.18380e+06   -4.67516e+06   -4.10652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.10947e+02   -1.33387e+01    5.33612e-06

           Step           Time
       32340000    64680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13287e+04    6.06818e+04    4.09765e+04    3.74891e+03   -9.46410e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82135e+04    3.77713e+05    9.41942e+05   -5.80471e+04   -7.29496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12682e+04   -5.85660e+06    1.18308e+06   -4.67352e+06   -4.10642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.10281e+02   -9.08089e+01    5.30492e-06

           Step           Time
       32345000    64690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17367e+04    5.95256e+04    4.08538e+04    3.75095e+03   -9.38717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84204e+04    3.78437e+05    9.46809e+05   -5.81317e+04   -7.30309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08691e+04   -5.86020e+06    1.18430e+06   -4.67590e+06   -4.10639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13380e+02   -2.10893e+02   -8.06272e+00    5.33023e-06

           Step           Time
       32350000    64700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17528e+04    5.92053e+04    4.09818e+04    3.71783e+03   -9.52280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81927e+04    3.77960e+05    9.48530e+05   -5.81419e+04   -7.31270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12512e+04   -5.86878e+06    1.18361e+06   -4.68517e+06   -4.10632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13198e+02   -2.10967e+02   -1.42070e+01    5.29969e-06

           Step           Time
       32355000    64710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16482e+04    5.96829e+04    4.06723e+04    3.52922e+03   -9.48391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83184e+04    3.78527e+05    9.48264e+05   -5.81917e+04   -7.30985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10263e+04   -5.86586e+06    1.18355e+06   -4.68231e+06   -4.10625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.11328e+02    3.30079e+01    5.28957e-06

           Step           Time
       32360000    64720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16108e+04    5.98098e+04    4.15350e+04    3.58080e+03   -9.45438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83442e+04    3.77387e+05    9.52329e+05   -5.81415e+04   -7.30938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09281e+04   -5.86146e+06    1.17944e+06   -4.68202e+06   -4.10614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12095e+02   -2.10964e+02    6.40130e+01    5.25577e-06

           Step           Time
       32365000    64730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14211e+04    5.96970e+04    4.10102e+04    3.71489e+03   -9.53501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83603e+04    3.77490e+05    9.44584e+05   -5.81379e+04   -7.30112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10768e+04   -5.86144e+06    1.17834e+06   -4.68310e+06   -4.10608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11803e+02   -2.10938e+02   -2.37399e+01    5.35541e-06

           Step           Time
       32370000    64740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16671e+04    5.92848e+04    4.12821e+04    3.73046e+03   -9.49936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83347e+04    3.77067e+05    9.50171e+05   -5.81824e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06916e+04   -5.86320e+06    1.18387e+06   -4.67932e+06   -4.10613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.11261e+02    3.03176e+01    5.38532e-06

           Step           Time
       32375000    64750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20435e+04    5.96729e+04    4.09517e+04    3.67922e+03   -9.49950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82929e+04    3.77502e+05    9.47700e+05   -5.80474e+04   -7.29881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11245e+04   -5.85539e+06    1.17880e+06   -4.67659e+06   -4.10598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11925e+02   -2.10282e+02   -2.76933e+01    5.28076e-06

           Step           Time
       32380000    64760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13493e+04    6.00961e+04    4.10553e+04    3.67527e+03   -9.52827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83926e+04    3.77596e+05    9.49353e+05   -5.81238e+04   -7.30669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10344e+04   -5.86179e+06    1.18385e+06   -4.67794e+06   -4.10592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.10836e+02    3.32385e+01    5.36359e-06

           Step           Time
       32385000    64770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15032e+04    6.01909e+04    4.10228e+04    3.76824e+03   -9.47725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81076e+04    3.77700e+05    9.52040e+05   -5.82166e+04   -7.31518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10665e+04   -5.86747e+06    1.18259e+06   -4.68488e+06   -4.10580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.11509e+02    4.08653e+01    5.36695e-06

           Step           Time
       32390000    64780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16560e+04    6.03256e+04    4.08134e+04    3.52495e+03   -9.48025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82767e+04    3.77492e+05    9.47138e+05   -5.81552e+04   -7.30246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07894e+04   -5.86008e+06    1.18142e+06   -4.67866e+06   -4.10569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12618e+02   -2.11064e+02    1.20637e+01    5.31199e-06

           Step           Time
       32395000    64790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17588e+04    5.97554e+04    4.09889e+04    3.58111e+03   -9.58356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83053e+04    3.77673e+05    9.48738e+05   -5.81327e+04   -7.30590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11797e+04   -5.86163e+06    1.18172e+06   -4.67991e+06   -4.10572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12698e+02   -2.10900e+02   -9.44219e-01    5.33454e-06

           Step           Time
       32400000    64800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16895e+04    5.97853e+04    4.13307e+04    3.66461e+03   -9.58795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83663e+04    3.77374e+05    9.54082e+05   -5.81839e+04   -7.31287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07570e+04   -5.86359e+06    1.18452e+06   -4.67908e+06   -4.10561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13438e+02   -2.11271e+02    1.01252e+02    5.35142e-06

           Step           Time
       32405000    64810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15902e+04    6.01398e+04    4.10429e+04    3.59339e+03   -9.58398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83791e+04    3.79144e+05    9.47954e+05   -5.81659e+04   -7.30396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11462e+04   -5.85872e+06    1.18400e+06   -4.67473e+06   -4.10550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13301e+02   -2.11141e+02    4.32895e+01    5.42011e-06

           Step           Time
       32410000    64820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16341e+04    6.04006e+04    4.09125e+04    3.69609e+03   -9.72631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83977e+04    3.77253e+05    9.48207e+05   -5.81346e+04   -7.29887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08490e+04   -5.85538e+06    1.18083e+06   -4.67456e+06   -4.10553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12462e+02   -2.10914e+02    3.42482e+01    5.28507e-06

           Step           Time
       32415000    64830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16900e+04    5.98076e+04    4.11884e+04    3.69467e+03   -9.45693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82698e+04    3.76606e+05    9.52230e+05   -5.81336e+04   -7.31329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10431e+04   -5.86635e+06    1.18355e+06   -4.68280e+06   -4.10546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.10907e+02    2.50522e+01    5.43871e-06

           Step           Time
       32420000    64840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16799e+04    5.96096e+04    4.10605e+04    3.53203e+03   -9.64340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83099e+04    3.77639e+05    9.50891e+05   -5.81375e+04   -7.30751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08823e+04   -5.86169e+06    1.18486e+06   -4.67682e+06   -4.10540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13530e+02   -2.10935e+02    5.02309e+01    5.40279e-06

           Step           Time
       32425000    64850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16896e+04    5.98555e+04    4.10995e+04    3.70604e+03   -9.59007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83791e+04    3.77324e+05    9.47913e+05   -5.82102e+04   -7.30649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08229e+04   -5.86350e+06    1.18054e+06   -4.68297e+06   -4.10532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12384e+02   -2.11462e+02    9.56678e+00    5.32332e-06

           Step           Time
       32430000    64860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15877e+04    6.01902e+04    4.13287e+04    3.74739e+03   -9.66569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83648e+04    3.77596e+05    9.46385e+05   -5.82443e+04   -7.30283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11193e+04   -5.86042e+06    1.18187e+06   -4.67855e+06   -4.10517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12737e+02   -2.11710e+02    1.13487e+01    5.26332e-06

           Step           Time
       32435000    64870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15160e+04    6.04191e+04    4.12608e+04    3.67818e+03   -9.41346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81187e+04    3.77438e+05    9.46856e+05   -5.81576e+04   -7.30376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11580e+04   -5.86088e+06    1.18467e+06   -4.67621e+06   -4.10519e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13479e+02   -2.11080e+02   -2.46728e-01    5.31107e-06

           Step           Time
       32440000    64880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14207e+04    5.98848e+04    4.13630e+04    3.69112e+03   -9.51613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83258e+04    3.78002e+05    9.44722e+05   -5.81402e+04   -7.30655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07041e+04   -5.86610e+06    1.18035e+06   -4.68575e+06   -4.10505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12335e+02   -2.10955e+02   -8.02104e+01    5.23977e-06

           Step           Time
       32445000    64890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14507e+04    6.02278e+04    4.11072e+04    3.71194e+03   -9.61277e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80813e+04    3.77329e+05    9.43892e+05   -5.80916e+04   -7.30292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14168e+04   -5.86341e+06    1.17909e+06   -4.68432e+06   -4.10505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12001e+02   -2.10602e+02   -6.41064e+01    5.34978e-06

           Step           Time
       32450000    64900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19662e+04    5.94001e+04    4.09034e+04    3.57794e+03   -9.54821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81286e+04    3.77533e+05    9.48606e+05   -5.81687e+04   -7.30873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12004e+04   -5.86513e+06    1.18188e+06   -4.68326e+06   -4.10495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.11161e+02   -2.37724e+01    5.34761e-06

           Step           Time
       32455000    64910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15848e+04    6.00593e+04    4.06730e+04    3.76337e+03   -9.44393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82590e+04    3.77933e+05    9.46018e+05   -5.81287e+04   -7.30158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08452e+04   -5.86002e+06    1.18175e+06   -4.67826e+06   -4.10486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.10871e+02   -7.85260e+00    5.33545e-06

           Step           Time
       32460000    64920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14273e+04    6.00712e+04    4.11628e+04    3.80769e+03   -9.46536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82067e+04    3.77594e+05    9.47799e+05   -5.81903e+04   -7.30424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10291e+04   -5.86080e+06    1.18303e+06   -4.67777e+06   -4.10481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.11318e+02    2.68479e+01    5.42135e-06

           Step           Time
       32465000    64930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14256e+04    5.96996e+04    4.09605e+04    3.68764e+03   -9.42164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82717e+04    3.78388e+05    9.48976e+05   -5.81534e+04   -7.31346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10567e+04   -5.86857e+06    1.18433e+06   -4.68425e+06   -4.10473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.11050e+02    8.15029e+00    5.37208e-06

           Step           Time
       32470000    64940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16414e+04    5.96909e+04    4.12274e+04    3.66137e+03   -9.38598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83093e+04    3.77497e+05    9.46524e+05   -5.81209e+04   -7.30663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11594e+04   -5.86443e+06    1.18249e+06   -4.68194e+06   -4.10455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.10815e+02   -4.57105e+01    5.28296e-06

           Step           Time
       32475000    64950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18072e+04    5.95619e+04    4.12524e+04    3.78894e+03   -9.64860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83856e+04    3.78104e+05    9.48444e+05   -5.81347e+04   -7.30240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11606e+04   -5.85768e+06    1.18186e+06   -4.67581e+06   -4.10444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12736e+02   -2.10915e+02    3.33749e+01    5.34450e-06

           Step           Time
       32480000    64960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14590e+04    6.04764e+04    4.10685e+04    3.61287e+03   -9.56709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84144e+04    3.77342e+05    9.51390e+05   -5.81510e+04   -7.30559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07952e+04   -5.85875e+06    1.18193e+06   -4.67682e+06   -4.10444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12754e+02   -2.11033e+02    8.24976e+01    5.27147e-06

           Step           Time
       32485000    64970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22423e+04    6.04908e+04    4.07591e+04    3.76320e+03   -9.38413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81705e+04    3.77514e+05    9.47914e+05   -5.81551e+04   -7.30399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09772e+04   -5.85970e+06    1.18242e+06   -4.67728e+06   -4.10436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.11063e+02    3.20753e+01    5.28924e-06

           Step           Time
       32490000    64980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18507e+04    5.90844e+04    4.12287e+04    3.86241e+03   -9.64300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84568e+04    3.78320e+05    9.46762e+05   -5.81351e+04   -7.30062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13290e+04   -5.85751e+06    1.18304e+06   -4.67447e+06   -4.10435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.10918e+02   -1.26388e+01    5.39757e-06

Writing checkpoint, step 32492900 at Thu Sep 12 01:35:33 2024


           Step           Time
       32495000    64990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17283e+04    6.07169e+04    4.10099e+04    3.71216e+03   -9.41070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82062e+04    3.77726e+05    9.43004e+05   -5.81060e+04   -7.29948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09430e+04   -5.85995e+06    1.18212e+06   -4.67783e+06   -4.10425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.10707e+02   -9.43747e+01    5.31690e-06

           Step           Time
       32500000    65000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12159e+04    5.93060e+04    4.09373e+04    3.64444e+03   -9.52543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84084e+04    3.78195e+05    9.51918e+05   -5.81333e+04   -7.31069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12088e+04   -5.86352e+06    1.18260e+06   -4.68092e+06   -4.10425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.10904e+02    9.04679e+00    5.36770e-06

           Step           Time
       32505000    65010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17097e+04    6.04732e+04    4.10999e+04    3.78790e+03   -9.52927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80842e+04    3.77398e+05    9.44956e+05   -5.81632e+04   -7.30253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10161e+04   -5.86169e+06    1.18590e+06   -4.67580e+06   -4.10410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13803e+02   -2.11122e+02   -2.80242e+01    5.34152e-06

           Step           Time
       32510000    65020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18539e+04    6.03209e+04    4.09644e+04    3.66796e+03   -9.42053e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81968e+04    3.77433e+05    9.46557e+05   -5.82093e+04   -7.30207e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12618e+04   -5.85945e+06    1.18272e+06   -4.67673e+06   -4.10404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.11456e+02    1.13344e+01    5.22682e-06

           Step           Time
       32515000    65030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14124e+04    5.91908e+04    4.12704e+04    3.78402e+03   -9.39652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84515e+04    3.77589e+05    9.51471e+05   -5.81118e+04   -7.31195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13012e+04   -5.86498e+06    1.18296e+06   -4.68202e+06   -4.10397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13027e+02   -2.10749e+02    4.67122e+01    5.29704e-06

           Step           Time
       32520000    65040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18639e+04    6.04178e+04    4.12130e+04    3.64759e+03   -9.46087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83520e+04    3.77921e+05    9.51875e+05   -5.81192e+04   -7.30884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13803e+04   -5.85975e+06    1.18653e+06   -4.67322e+06   -4.10380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13972e+02   -2.10802e+02    5.35729e+01    5.32376e-06

           Step           Time
       32525000    65050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16376e+04    6.02999e+04    4.10239e+04    3.71539e+03   -9.52008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83294e+04    3.77610e+05    9.52827e+05   -5.80845e+04   -7.31535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09066e+04   -5.86660e+06    1.18196e+06   -4.68465e+06   -4.10372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12761e+02   -2.10551e+02    1.46507e+01    5.25722e-06

           Step           Time
       32530000    65060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13500e+04    6.01263e+04    4.12438e+04    3.61307e+03   -9.63367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82779e+04    3.78185e+05    9.48821e+05   -5.81505e+04   -7.30917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11818e+04   -5.86416e+06    1.18465e+06   -4.67951e+06   -4.10378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.11030e+02    3.82116e+01    5.31719e-06

           Step           Time
       32535000    65070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18564e+04    6.02751e+04    4.09795e+04    3.62336e+03   -9.39942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82841e+04    3.77767e+05    9.49483e+05   -5.81019e+04   -7.30465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08671e+04   -5.85902e+06    1.18552e+06   -4.67350e+06   -4.10363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13702e+02   -2.10678e+02    1.22184e+01    5.40148e-06

           Step           Time
       32540000    65080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16224e+04    6.06191e+04    4.13314e+04    3.69695e+03   -9.40400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82844e+04    3.77421e+05    9.43598e+05   -5.81193e+04   -7.29712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09671e+04   -5.85710e+06    1.18508e+06   -4.67203e+06   -4.10351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13586e+02   -2.10804e+02   -4.16996e+01    5.28354e-06

           Step           Time
       32545000    65090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19804e+04    6.07706e+04    4.12633e+04    3.70584e+03   -9.45324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82464e+04    3.76982e+05    9.50398e+05   -5.81411e+04   -7.30878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10738e+04   -5.86195e+06    1.18714e+06   -4.67481e+06   -4.10347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14132e+02   -2.10962e+02    1.78946e+01    5.26987e-06

           Step           Time
       32550000    65100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18413e+04    6.05648e+04    4.11388e+04    3.55006e+03   -9.58471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83855e+04    3.78037e+05    9.50078e+05   -5.81930e+04   -7.30875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09495e+04   -5.86199e+06    1.17967e+06   -4.68232e+06   -4.10330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12155e+02   -2.11337e+02    2.95919e+01    5.31477e-06

           Step           Time
       32555000    65110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19872e+04    6.02372e+04    4.10387e+04    3.74604e+03   -9.58335e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82173e+04    3.76903e+05    9.47368e+05   -5.81169e+04   -7.30154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11259e+04   -5.85862e+06    1.18231e+06   -4.67631e+06   -4.10332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12854e+02   -2.10786e+02   -5.61918e+00    5.41574e-06

           Step           Time
       32560000    65120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16603e+04    6.02461e+04    4.07897e+04    3.81954e+03   -9.64067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84267e+04    3.77595e+05    9.46931e+05   -5.81953e+04   -7.30522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13117e+04   -5.86228e+06    1.18277e+06   -4.67950e+06   -4.10323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.11354e+02    1.17907e+01    5.32704e-06

           Step           Time
       32565000    65130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15158e+04    5.95624e+04    4.12539e+04    3.62713e+03   -9.46910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81530e+04    3.77434e+05    9.47016e+05   -5.81418e+04   -7.30499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08691e+04   -5.86317e+06    1.18481e+06   -4.67836e+06   -4.10326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13515e+02   -2.10966e+02   -1.66631e-01    5.42239e-06

           Step           Time
       32570000    65140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16605e+04    5.93502e+04    4.11158e+04    3.58576e+03   -9.54133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83251e+04    3.77939e+05    9.48475e+05   -5.81403e+04   -7.30873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10497e+04   -5.86491e+06    1.18028e+06   -4.68463e+06   -4.10309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12318e+02   -2.10956e+02   -4.57326e+01    5.38658e-06

           Step           Time
       32575000    65150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17958e+04    5.94386e+04    4.11732e+04    3.69903e+03   -9.39913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83060e+04    3.77859e+05    9.49923e+05   -5.82255e+04   -7.30928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09284e+04   -5.86378e+06    1.18092e+06   -4.68286e+06   -4.10290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12485e+02   -2.11573e+02    2.12620e+01    5.35191e-06

           Step           Time
       32580000    65160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21871e+04    6.01774e+04    4.14887e+04    3.65236e+03   -9.47624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80542e+04    3.77026e+05    9.44868e+05   -5.81705e+04   -7.29675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12015e+04   -5.85574e+06    1.18295e+06   -4.67279e+06   -4.10279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13024e+02   -2.11174e+02   -4.24528e+01    5.42751e-06

           Step           Time
       32585000    65170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14710e+04    6.03840e+04    4.06249e+04    3.54195e+03   -9.40373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85561e+04    3.78090e+05    9.47910e+05   -5.81443e+04   -7.30772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13033e+04   -5.86338e+06    1.18153e+06   -4.68185e+06   -4.10275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12648e+02   -2.10984e+02    1.56402e+01    5.31555e-06

           Step           Time
       32590000    65180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15437e+04    5.97197e+04    4.16737e+04    3.79305e+03   -9.62755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84109e+04    3.77878e+05    9.44859e+05   -5.81068e+04   -7.29813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08535e+04   -5.85713e+06    1.18413e+06   -4.67300e+06   -4.10283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13334e+02   -2.10713e+02   -8.50249e+00    5.40081e-06

           Step           Time
       32595000    65190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18910e+04    5.92744e+04    4.08942e+04    3.57761e+03   -9.40563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82467e+04    3.77443e+05    9.46327e+05   -5.81296e+04   -7.30243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11053e+04   -5.86120e+06    1.18413e+06   -4.67708e+06   -4.10281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13335e+02   -2.10878e+02   -2.36358e+01    5.36812e-06

           Step           Time
       32600000    65200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13616e+04    6.04767e+04    4.13752e+04    3.57497e+03   -9.69232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80934e+04    3.77699e+05    9.50881e+05   -5.81485e+04   -7.31232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07347e+04   -5.86597e+06    1.18288e+06   -4.68308e+06   -4.10265e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13006e+02   -2.11015e+02   -1.49894e+00    5.36632e-06

           Step           Time
       32605000    65210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17402e+04    5.99382e+04    4.11151e+04    3.62250e+03   -9.60482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83664e+04    3.78001e+05    9.45718e+05   -5.81292e+04   -7.30328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11662e+04   -5.86135e+06    1.18296e+06   -4.67839e+06   -4.10257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.10875e+02   -1.53543e+00    5.43356e-06

           Step           Time
       32610000    65220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20477e+04    6.02490e+04    4.10270e+04    3.58828e+03   -9.66652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82307e+04    3.77190e+05    9.53240e+05   -5.81537e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13025e+04   -5.85527e+06    1.18060e+06   -4.67467e+06   -4.10245e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12402e+02   -2.11053e+02    7.83610e+01    5.30860e-06

           Step           Time
       32615000    65230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10384e+04    5.98713e+04    4.12527e+04    3.67763e+03   -9.55600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83724e+04    3.78314e+05    9.52101e+05   -5.81389e+04   -7.31101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09868e+04   -5.86309e+06    1.18377e+06   -4.67932e+06   -4.10239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13241e+02   -2.10945e+02    2.97125e+01    5.33843e-06

           Step           Time
       32620000    65240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19571e+04    5.99657e+04    4.11833e+04    3.75378e+03   -9.61078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80546e+04    3.77472e+05    9.50286e+05   -5.81836e+04   -7.31241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05495e+04   -5.86698e+06    1.18449e+06   -4.68248e+06   -4.10229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.11270e+02    1.80623e+01    5.33949e-06

           Step           Time
       32625000    65250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16705e+04    5.99013e+04    4.14303e+04    3.69674e+03   -9.44086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81841e+04    3.78480e+05    9.50134e+05   -5.81969e+04   -7.30961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12510e+04   -5.86250e+06    1.18280e+06   -4.67970e+06   -4.10222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.11366e+02    2.05940e+01    5.34744e-06

           Step           Time
       32630000    65260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16014e+04    6.04708e+04    4.14533e+04    3.70210e+03   -9.70126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82291e+04    3.77569e+05    9.51768e+05   -5.81716e+04   -7.30744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07940e+04   -5.85972e+06    1.18448e+06   -4.67524e+06   -4.10210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.11182e+02    5.85350e+01    5.33270e-06

           Step           Time
       32635000    65270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15673e+04    6.02440e+04    4.08133e+04    3.80319e+03   -9.71330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82144e+04    3.77540e+05    9.46363e+05   -5.81036e+04   -7.29640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10518e+04   -5.85461e+06    1.18038e+06   -4.67424e+06   -4.10202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12342e+02   -2.10690e+02   -8.01702e+00    5.34021e-06

           Step           Time
       32640000    65280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15572e+04    5.98911e+04    4.12152e+04    3.67395e+03   -9.40714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79235e+04    3.77883e+05    9.52757e+05   -5.82301e+04   -7.31720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11383e+04   -5.86880e+06    1.18213e+06   -4.68667e+06   -4.10199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.11607e+02    3.91346e+01    5.36252e-06

           Step           Time
       32645000    65290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15785e+04    6.04016e+04    4.10541e+04    3.58416e+03   -9.72149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80716e+04    3.77364e+05    9.52107e+05   -5.81025e+04   -7.30920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11360e+04   -5.86173e+06    1.18210e+06   -4.67963e+06   -4.10196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.10682e+02    5.41876e+01    5.36374e-06

           Step           Time
       32650000    65300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16165e+04    5.99233e+04    4.11179e+04    3.66599e+03   -9.63562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83131e+04    3.77670e+05    9.50387e+05   -5.81436e+04   -7.30783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11344e+04   -5.86178e+06    1.17894e+06   -4.68284e+06   -4.10182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11961e+02   -2.10979e+02    1.87265e+01    5.20649e-06

           Step           Time
       32655000    65310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14131e+04    6.04610e+04    4.07892e+04    3.55182e+03   -9.39949e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80357e+04    3.77508e+05    9.45903e+05   -5.81289e+04   -7.30272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11379e+04   -5.86144e+06    1.17831e+06   -4.68314e+06   -4.10174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11795e+02   -2.10873e+02   -3.49283e+01    5.37581e-06

           Step           Time
       32660000    65320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15095e+04    6.00227e+04    4.12851e+04    3.66337e+03   -9.70543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81245e+04    3.77383e+05    9.47744e+05   -5.82382e+04   -7.30872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08835e+04   -5.86605e+06    1.18414e+06   -4.68191e+06   -4.10169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13339e+02   -2.11665e+02    1.34886e+01    5.35612e-06

Writing checkpoint, step 32661400 at Thu Sep 12 01:50:33 2024


           Step           Time
       32665000    65330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14732e+04    6.03464e+04    4.11443e+04    3.70842e+03   -9.75361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83466e+04    3.77716e+05    9.52642e+05   -5.81610e+04   -7.30813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14428e+04   -5.85922e+06    1.17969e+06   -4.67953e+06   -4.10158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12161e+02   -2.11106e+02    7.96548e+01    5.36889e-06

           Step           Time
       32670000    65340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13782e+04    5.99108e+04    4.09086e+04    3.66693e+03   -9.44591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83549e+04    3.77543e+05    9.46093e+05   -5.81602e+04   -7.30687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13254e+04   -5.86529e+06    1.18425e+06   -4.68104e+06   -4.10154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.11100e+02   -1.08802e+01    5.40564e-06

           Step           Time
       32675000    65350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20498e+04    5.94175e+04    4.12594e+04    3.62044e+03   -9.46172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82578e+04    3.78293e+05    9.40043e+05   -5.80879e+04   -7.29670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11778e+04   -5.86013e+06    1.18525e+06   -4.67488e+06   -4.10154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13631e+02   -2.10576e+02   -8.08507e+01    5.30579e-06

           Step           Time
       32680000    65360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14691e+04    6.00148e+04    4.13665e+04    3.52426e+03   -9.62762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82083e+04    3.77581e+05    9.43584e+05   -5.81630e+04   -7.30241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08967e+04   -5.86355e+06    1.18168e+06   -4.68188e+06   -4.10145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12686e+02   -2.11120e+02   -5.62149e+01    5.28456e-06

           Step           Time
       32685000    65370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17576e+04    6.07150e+04    4.13811e+04    3.64759e+03   -9.54117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82074e+04    3.76931e+05    9.43711e+05   -5.81261e+04   -7.29940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12471e+04   -5.85947e+06    1.18576e+06   -4.67371e+06   -4.10133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13767e+02   -2.10852e+02   -3.83102e+01    5.27085e-06

           Step           Time
       32690000    65380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17875e+04    5.97189e+04    4.12461e+04    3.72437e+03   -9.67251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83116e+04    3.77361e+05    9.47476e+05   -5.81458e+04   -7.30545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07846e+04   -5.86286e+06    1.18224e+06   -4.68062e+06   -4.10122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12836e+02   -2.10996e+02   -1.20960e+01    5.39750e-06

           Step           Time
       32695000    65390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19604e+04    6.02059e+04    4.08917e+04    3.60045e+03   -9.63817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83106e+04    3.77136e+05    9.46517e+05   -5.81023e+04   -7.29951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13658e+04   -5.85727e+06    1.18357e+06   -4.67370e+06   -4.10109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.10680e+02   -1.68716e+01    5.35541e-06

           Step           Time
       32700000    65400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14589e+04    6.03958e+04    4.09857e+04    3.63816e+03   -9.77264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82772e+04    3.77340e+05    9.46304e+05   -5.81307e+04   -7.30123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08943e+04   -5.85984e+06    1.18552e+06   -4.67432e+06   -4.10109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13704e+02   -2.10886e+02   -1.75860e+01    5.34320e-06

           Step           Time
       32705000    65410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15577e+04    6.04107e+04    4.13234e+04    3.70688e+03   -9.53599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79764e+04    3.76735e+05    9.40663e+05   -5.81107e+04   -7.29501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10931e+04   -5.85919e+06    1.18086e+06   -4.67833e+06   -4.10093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12470e+02   -2.10741e+02   -9.73594e+01    5.27203e-06

           Step           Time
       32710000    65420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13305e+04    6.06380e+04    4.12055e+04    3.62258e+03   -9.52832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83006e+04    3.77219e+05    9.42086e+05   -5.81135e+04   -7.29798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09003e+04   -5.86032e+06    1.18551e+06   -4.67481e+06   -4.10080e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13700e+02   -2.10761e+02   -4.74432e+01    5.27382e-06

           Step           Time
       32715000    65430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18288e+04    6.07881e+04    4.13409e+04    3.65682e+03   -9.75838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82219e+04    3.77444e+05    9.50761e+05   -5.81328e+04   -7.30567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07941e+04   -5.85872e+06    1.18329e+06   -4.67544e+06   -4.10066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13112e+02   -2.10901e+02    7.42922e+01    5.39273e-06

           Step           Time
       32720000    65440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15872e+04    6.03443e+04    4.10325e+04    3.68338e+03   -9.71626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80930e+04    3.77197e+05    9.44817e+05   -5.81828e+04   -7.30454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07369e+04   -5.86495e+06    1.17954e+06   -4.68540e+06   -4.10062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12122e+02   -2.11264e+02   -2.90738e+01    5.25748e-06

           Step           Time
       32725000    65450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14247e+04    6.02171e+04    4.10491e+04    3.54343e+03   -9.62007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84830e+04    3.77233e+05    9.45626e+05   -5.80931e+04   -7.30225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13714e+04   -5.86102e+06    1.18200e+06   -4.67902e+06   -4.10058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12773e+02   -2.10613e+02   -1.05287e+01    5.23054e-06

           Step           Time
       32730000    65460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18658e+04    6.02524e+04    4.09547e+04    3.68542e+03   -9.59738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84281e+04    3.78113e+05    9.51134e+05   -5.81590e+04   -7.30759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09289e+04   -5.85999e+06    1.17966e+06   -4.68032e+06   -4.10042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12154e+02   -2.11091e+02    4.98193e+01    5.34661e-06

           Step           Time
       32735000    65470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12529e+04    6.06500e+04    4.12840e+04    3.86207e+03   -9.68979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84444e+04    3.76841e+05    9.44767e+05   -5.81067e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09515e+04   -5.86328e+06    1.18077e+06   -4.68251e+06   -4.10048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12447e+02   -2.10712e+02   -3.75301e+01    5.25154e-06

           Step           Time
       32740000    65480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15563e+04    5.95661e+04    4.14245e+04    3.61424e+03   -9.46664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81791e+04    3.77343e+05    9.48182e+05   -5.80940e+04   -7.30368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10765e+04   -5.86030e+06    1.18130e+06   -4.67900e+06   -4.10041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12587e+02   -2.10620e+02    1.71500e+01    5.13771e-06

           Step           Time
       32745000    65490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12028e+04    6.03312e+04    4.13962e+04    3.59480e+03   -9.55137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82715e+04    3.77942e+05    9.47360e+05   -5.81685e+04   -7.30373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11847e+04   -5.86017e+06    1.18411e+06   -4.67606e+06   -4.10036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13332e+02   -2.11160e+02    3.73184e+01    5.40487e-06

           Step           Time
       32750000    65500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11247e+04    5.92043e+04    4.11815e+04    3.73997e+03   -9.45425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84162e+04    3.77749e+05    9.49646e+05   -5.81432e+04   -7.30725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12084e+04   -5.86257e+06    1.18148e+06   -4.68109e+06   -4.10034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.10977e+02    1.41445e+01    5.28564e-06

           Step           Time
       32755000    65510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19286e+04    6.06509e+04    4.12922e+04    3.62540e+03   -9.58451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83220e+04    3.77259e+05    9.47564e+05   -5.81966e+04   -7.30255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09252e+04   -5.85876e+06    1.18286e+06   -4.67590e+06   -4.10010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12999e+02   -2.11364e+02    2.09103e+01    5.31161e-06

           Step           Time
       32760000    65520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16301e+04    6.02190e+04    4.11196e+04    3.71790e+03   -9.62413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84424e+04    3.77264e+05    9.47284e+05   -5.81482e+04   -7.30240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11626e+04   -5.85933e+06    1.18486e+06   -4.67447e+06   -4.10010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13528e+02   -2.11013e+02   -1.58044e+01    5.27353e-06

           Step           Time
       32765000    65530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20721e+04    5.97991e+04    4.09116e+04    3.71143e+03   -9.47743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82634e+04    3.77521e+05    9.51680e+05   -5.81905e+04   -7.31501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11822e+04   -5.86754e+06    1.17858e+06   -4.68896e+06   -4.10001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11868e+02   -2.11319e+02   -1.60426e+01    5.26914e-06

           Step           Time
       32770000    65540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16369e+04    6.01100e+04    4.12338e+04    3.67895e+03   -9.54110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84008e+04    3.77079e+05    9.49551e+05   -5.81341e+04   -7.30828e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09787e+04   -5.86329e+06    1.18153e+06   -4.68177e+06   -4.10000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12647e+02   -2.10910e+02    2.74787e+01    5.35766e-06

           Step           Time
       32775000    65550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16471e+04    6.04560e+04    4.09865e+04    3.59103e+03   -9.67995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82550e+04    3.77964e+05    9.47950e+05   -5.81109e+04   -7.30222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13734e+04   -5.85779e+06    1.18105e+06   -4.67673e+06   -4.09981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12521e+02   -2.10742e+02    1.54850e+01    5.26991e-06

           Step           Time
       32780000    65560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18345e+04    6.00841e+04    4.07543e+04    3.66706e+03   -9.70811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83482e+04    3.78440e+05    9.49586e+05   -5.82161e+04   -7.30962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10138e+04   -5.86381e+06    1.18544e+06   -4.67837e+06   -4.09985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13682e+02   -2.11505e+02    2.35698e+01    5.25472e-06

           Step           Time
       32785000    65570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16635e+04    5.95217e+04    4.10869e+04    3.63794e+03   -9.68167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83119e+04    3.78413e+05    9.46453e+05   -5.81475e+04   -7.30477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08366e+04   -5.86268e+06    1.18238e+06   -4.68029e+06   -4.09984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.11008e+02   -1.08170e+01    5.36810e-06

           Step           Time
       32790000    65580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12227e+04    6.01345e+04    4.11034e+04    3.71793e+03   -9.72610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84824e+04    3.78414e+05    9.49535e+05   -5.81952e+04   -7.30625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11933e+04   -5.86037e+06    1.18093e+06   -4.67944e+06   -4.09972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12488e+02   -2.11354e+02    6.19112e+01    5.26870e-06

           Step           Time
       32795000    65590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17504e+04    6.06119e+04    4.15194e+04    3.84530e+03   -9.66628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80745e+04    3.78471e+05    9.42058e+05   -5.81597e+04   -7.29582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12323e+04   -5.85608e+06    1.18425e+06   -4.67183e+06   -4.09965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.11096e+02   -6.06580e+00    5.34642e-06

           Step           Time
       32800000    65600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14251e+04    5.99890e+04    4.10902e+04    3.75313e+03   -9.69960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83643e+04    3.78512e+05    9.44446e+05   -5.81781e+04   -7.30119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08308e+04   -5.86066e+06    1.18344e+06   -4.67722e+06   -4.09962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.11229e+02   -3.44077e+01    5.28199e-06

           Step           Time
       32805000    65610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15539e+04    6.08473e+04    4.09335e+04    3.69468e+03   -9.58187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81380e+04    3.77603e+05    9.47862e+05   -5.81512e+04   -7.30684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08199e+04   -5.86312e+06    1.18588e+06   -4.67724e+06   -4.09950e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13798e+02   -2.11035e+02   -2.66826e+01    5.33974e-06

           Step           Time
       32810000    65620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22707e+04    6.04791e+04    4.12483e+04    3.68083e+03   -9.76552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82122e+04    3.77571e+05    9.44218e+05   -5.81613e+04   -7.29517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08379e+04   -5.85458e+06    1.18552e+06   -4.66906e+06   -4.09943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13703e+02   -2.11108e+02   -1.15536e+01    5.27873e-06

           Step           Time
       32815000    65630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16763e+04    6.05227e+04    4.13798e+04    3.75361e+03   -9.82320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83152e+04    3.78024e+05    9.51254e+05   -5.81453e+04   -7.30824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14584e+04   -5.85982e+06    1.18138e+06   -4.67844e+06   -4.09932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12609e+02   -2.10992e+02    6.00899e+01    5.33427e-06

           Step           Time
       32820000    65640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12868e+04    6.03835e+04    4.06440e+04    3.62031e+03   -9.50086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83156e+04    3.78475e+05    9.47500e+05   -5.81387e+04   -7.30573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10221e+04   -5.86212e+06    1.18174e+06   -4.68038e+06   -4.09934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12704e+02   -2.10944e+02   -2.59694e+00    5.27943e-06

           Step           Time
       32825000    65650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18216e+04    5.98617e+04    4.13507e+04    3.54199e+03   -9.55176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82156e+04    3.77391e+05    9.53615e+05   -5.81882e+04   -7.31042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12693e+04   -5.86109e+06    1.17991e+06   -4.68118e+06   -4.09924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12220e+02   -2.11302e+02    6.68780e+01    5.26894e-06

           Step           Time
       32830000    65660.00000

Writing checkpoint, step 32830000 at Thu Sep 12 02:05:34 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14771e+04    5.97305e+04    4.11120e+04    3.52674e+03   -9.52823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82683e+04    3.78455e+05    9.45900e+05   -5.81851e+04   -7.30739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08103e+04   -5.86582e+06    1.18097e+06   -4.68485e+06   -4.09920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12499e+02   -2.11280e+02   -1.84880e+01    5.45491e-06

           Step           Time
       32835000    65670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14534e+04    5.98395e+04    4.10130e+04    3.58507e+03   -9.61086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82209e+04    3.78086e+05    9.47785e+05   -5.80914e+04   -7.30511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11613e+04   -5.86166e+06    1.18331e+06   -4.67835e+06   -4.09925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.10601e+02    1.87208e+01    5.30287e-06

           Step           Time
       32840000    65680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16456e+04    5.96879e+04    4.09124e+04    3.52982e+03   -9.60045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83576e+04    3.78372e+05    9.43228e+05   -5.81092e+04   -7.30084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14186e+04   -5.86139e+06    1.18061e+06   -4.68078e+06   -4.09909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12404e+02   -2.10730e+02   -7.53165e+01    5.22652e-06

           Step           Time
       32845000    65690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19957e+04    5.99146e+04    4.11428e+04    3.60009e+03   -9.60074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82405e+04    3.77910e+05    9.47358e+05   -5.82202e+04   -7.30270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07819e+04   -5.85957e+06    1.18422e+06   -4.67535e+06   -4.09902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13360e+02   -2.11535e+02    3.62673e+01    5.41771e-06

           Step           Time
       32850000    65700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19222e+04    5.99474e+04    4.11090e+04    3.56080e+03   -9.52847e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81398e+04    3.77992e+05    9.46394e+05   -5.81184e+04   -7.30407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06635e+04   -5.86199e+06    1.18449e+06   -4.67750e+06   -4.09896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.10797e+02   -2.13140e+01    5.37834e-06

           Step           Time
       32855000    65710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15011e+04    5.94581e+04    4.10144e+04    3.76155e+03   -9.70306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83667e+04    3.78957e+05    9.52258e+05   -5.81711e+04   -7.31180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11669e+04   -5.86319e+06    1.18609e+06   -4.67710e+06   -4.09887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13855e+02   -2.11179e+02    6.65521e+01    5.35288e-06

           Step           Time
       32860000    65720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17441e+04    6.00102e+04    4.12271e+04    3.78369e+03   -9.80017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83613e+04    3.77400e+05    9.46305e+05   -5.80900e+04   -7.30245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09829e+04   -5.86052e+06    1.18298e+06   -4.67754e+06   -4.09885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.10591e+02   -2.60970e+01    5.31524e-06

           Step           Time
       32865000    65730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17706e+04    6.01088e+04    4.08821e+04    3.57973e+03   -9.55969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81804e+04    3.77876e+05    9.47694e+05   -5.81851e+04   -7.30429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07423e+04   -5.86120e+06    1.18281e+06   -4.67839e+06   -4.09865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.11280e+02    2.67776e+01    5.22213e-06

           Step           Time
       32870000    65740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13883e+04    6.07210e+04    4.13588e+04    3.69938e+03   -9.59854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81822e+04    3.78312e+05    9.50094e+05   -5.81102e+04   -7.30494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13847e+04   -5.85751e+06    1.17917e+06   -4.67834e+06   -4.09856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12024e+02   -2.10737e+02    3.44771e+01    5.18683e-06

           Step           Time
       32875000    65750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17815e+04    6.03535e+04    4.12693e+04    3.63429e+03   -9.64688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82732e+04    3.77849e+05    9.49743e+05   -5.82173e+04   -7.30576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11070e+04   -5.85961e+06    1.18116e+06   -4.67845e+06   -4.09845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12550e+02   -2.11514e+02    6.48700e+01    5.26912e-06

           Step           Time
       32880000    65760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17835e+04    5.97485e+04    4.12719e+04    3.74344e+03   -9.55874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83805e+04    3.77985e+05    9.46172e+05   -5.81680e+04   -7.30642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11368e+04   -5.86392e+06    1.18291e+06   -4.68101e+06   -4.09848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.11157e+02    2.17337e+00    5.28417e-06

           Step           Time
       32885000    65770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17623e+04    5.99466e+04    4.11837e+04    3.63339e+03   -9.62784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81603e+04    3.78169e+05    9.47884e+05   -5.81478e+04   -7.30564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11016e+04   -5.86157e+06    1.18572e+06   -4.67585e+06   -4.09843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13757e+02   -2.11010e+02    9.91461e+00    5.21956e-06

           Step           Time
       32890000    65780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18073e+04    6.04813e+04    4.11154e+04    3.69924e+03   -9.68835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83139e+04    3.79058e+05    9.46075e+05   -5.81524e+04   -7.30411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09648e+04   -5.86044e+06    1.18147e+06   -4.67897e+06   -4.09827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.11043e+02   -1.34338e+01    5.32014e-06

           Step           Time
       32895000    65790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18558e+04    6.01481e+04    4.12540e+04    3.74474e+03   -9.55403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82431e+04    3.78790e+05    9.48600e+05   -5.82240e+04   -7.30439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08446e+04   -5.85869e+06    1.18341e+06   -4.67528e+06   -4.09820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13145e+02   -2.11562e+02    3.95794e+01    5.35832e-06

           Step           Time
       32900000    65800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13110e+04    5.96537e+04    4.13649e+04    3.70586e+03   -9.52821e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85539e+04    3.78371e+05    9.43932e+05   -5.81107e+04   -7.30369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09897e+04   -5.86345e+06    1.18160e+06   -4.68185e+06   -4.09815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12667e+02   -2.10741e+02   -2.40375e+01    5.23318e-06

           Step           Time
       32905000    65810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10882e+04    5.99658e+04    4.11583e+04    3.61831e+03   -9.54855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83970e+04    3.78403e+05    9.49225e+05   -5.81694e+04   -7.30945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10708e+04   -5.86424e+06    1.18322e+06   -4.68102e+06   -4.09806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13095e+02   -2.11167e+02    3.62311e+01    5.26476e-06

           Step           Time
       32910000    65820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18345e+04    6.01697e+04    4.12023e+04    3.76162e+03   -9.74058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80759e+04    3.78573e+05    9.46640e+05   -5.81294e+04   -7.30594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12442e+04   -5.86231e+06    1.17997e+06   -4.68234e+06   -4.09790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12235e+02   -2.10876e+02   -5.88803e+01    5.42064e-06

           Step           Time
       32915000    65830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18542e+04    5.99202e+04    4.10084e+04    3.64894e+03   -9.80189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83922e+04    3.78845e+05    9.51452e+05   -5.81731e+04   -7.30973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10615e+04   -5.86152e+06    1.18074e+06   -4.68078e+06   -4.09789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12440e+02   -2.11193e+02    3.37112e+01    5.36830e-06

           Step           Time
       32920000    65840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18596e+04    6.00536e+04    4.09920e+04    3.58329e+03   -9.58274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85013e+04    3.78070e+05    9.41992e+05   -5.81635e+04   -7.29961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08802e+04   -5.86142e+06    1.18740e+06   -4.67403e+06   -4.09780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14200e+02   -2.11123e+02   -6.94968e+01    5.31556e-06

           Step           Time
       32925000    65850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13859e+04    6.06968e+04    4.07709e+04    3.68348e+03   -9.81170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82119e+04    3.77999e+05    9.46057e+05   -5.81352e+04   -7.29946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11691e+04   -5.85744e+06    1.18081e+06   -4.67662e+06   -4.09769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12457e+02   -2.10919e+02    1.80205e+01    5.31329e-06

           Step           Time
       32930000    65860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16681e+04    5.98934e+04    4.11787e+04    3.63923e+03   -9.49667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82503e+04    3.78571e+05    9.48450e+05   -5.81812e+04   -7.30611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13123e+04   -5.86083e+06    1.18555e+06   -4.67528e+06   -4.09767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13711e+02   -2.11252e+02    3.27445e+01    5.31910e-06

           Step           Time
       32935000    65870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17583e+04    6.03179e+04    4.10122e+04    3.74355e+03   -9.58887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83372e+04    3.78597e+05    9.47784e+05   -5.81707e+04   -7.30028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11170e+04   -5.85537e+06    1.18490e+06   -4.67048e+06   -4.09760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13538e+02   -2.11176e+02    2.43343e+01    5.28366e-06

           Step           Time
       32940000    65880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16454e+04    6.00652e+04    4.11438e+04    3.75785e+03   -9.67276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83559e+04    3.78769e+05    9.49120e+05   -5.81543e+04   -7.30770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09943e+04   -5.86168e+06    1.18315e+06   -4.67853e+06   -4.09753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.11057e+02    4.10104e+01    5.34099e-06

           Step           Time
       32945000    65890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15912e+04    6.03468e+04    4.11884e+04    3.64146e+03   -9.57690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84397e+04    3.77603e+05    9.44418e+05   -5.81854e+04   -7.29829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10750e+04   -5.85775e+06    1.18359e+06   -4.67416e+06   -4.09738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13194e+02   -2.11283e+02   -1.06123e+01    5.42259e-06

           Step           Time
       32950000    65900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14898e+04    6.04531e+04    4.11494e+04    3.53479e+03   -9.66990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84982e+04    3.78051e+05    9.53403e+05   -5.82288e+04   -7.31165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12559e+04   -5.86171e+06    1.18290e+06   -4.67881e+06   -4.09726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.11598e+02    9.52368e+01    5.38668e-06

           Step           Time
       32955000    65910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18710e+04    6.01340e+04    4.12265e+04    3.73247e+03   -9.79172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81728e+04    3.78540e+05    9.44005e+05   -5.81994e+04   -7.30304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08748e+04   -5.86247e+06    1.18359e+06   -4.67888e+06   -4.09729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.11384e+02   -5.31518e+01    5.37040e-06

           Step           Time
       32960000    65920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17536e+04    5.93933e+04    4.13285e+04    3.79792e+03   -9.64135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82126e+04    3.78454e+05    9.41479e+05   -5.81647e+04   -7.29573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09368e+04   -5.85818e+06    1.18074e+06   -4.67744e+06   -4.09716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12439e+02   -2.11133e+02   -6.14922e+01    5.37055e-06

           Step           Time
       32965000    65930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18459e+04    6.00367e+04    4.11083e+04    3.58701e+03   -9.58275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81800e+04    3.77678e+05    9.43859e+05   -5.80953e+04   -7.30456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06842e+04   -5.86526e+06    1.18158e+06   -4.68367e+06   -4.09708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12662e+02   -2.10629e+02   -9.16488e+01    5.41834e-06

           Step           Time
       32970000    65940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22656e+04    5.97008e+04    4.14588e+04    3.67087e+03   -9.55326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82174e+04    3.77579e+05    9.43985e+05   -5.81765e+04   -7.30388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07082e+04   -5.86402e+06    1.18566e+06   -4.67836e+06   -4.09696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13741e+02   -2.11218e+02   -4.91134e+01    5.37228e-06

           Step           Time
       32975000    65950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17342e+04    6.05672e+04    4.15496e+04    3.74101e+03   -9.70505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82069e+04    3.77109e+05    9.51570e+05   -5.80983e+04   -7.30217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14769e+04   -5.85402e+06    1.18323e+06   -4.67079e+06   -4.09698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.10651e+02    5.31858e+01    5.34511e-06

           Step           Time
       32980000    65960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16794e+04    5.96385e+04    4.12373e+04    3.67455e+03   -9.53958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82381e+04    3.78117e+05    9.45363e+05   -5.81896e+04   -7.30129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10943e+04   -5.85998e+06    1.18025e+06   -4.67973e+06   -4.09694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12309e+02   -2.11313e+02   -4.10549e+00    5.41154e-06

           Step           Time
       32985000    65970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15104e+04    5.99841e+04    4.09891e+04    3.81963e+03   -9.61200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83987e+04    3.78128e+05    9.45454e+05   -5.80834e+04   -7.30064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11444e+04   -5.85891e+06    1.18268e+06   -4.67623e+06   -4.09684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.10543e+02    8.19578e+00    5.36319e-06

           Step           Time
       32990000    65980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15113e+04    5.99061e+04    4.11998e+04    3.64778e+03   -9.59042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83082e+04    3.78712e+05    9.47686e+05   -5.81602e+04   -7.30417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15346e+04   -5.85942e+06    1.18293e+06   -4.67649e+06   -4.09674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13018e+02   -2.11100e+02   -1.18497e+01    5.34896e-06

           Step           Time
       32995000    65990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16806e+04    5.95559e+04    4.11410e+04    3.70566e+03   -9.74416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82810e+04    3.78052e+05    9.47330e+05   -5.81521e+04   -7.30688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11435e+04   -5.86389e+06    1.18342e+06   -4.68047e+06   -4.09671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13148e+02   -2.11041e+02   -3.27559e+01    5.36799e-06

Writing checkpoint, step 32998700 at Thu Sep 12 02:20:33 2024


           Step           Time
       33000000    66000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14246e+04    5.97746e+04    4.11613e+04    3.72018e+03   -9.46466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83328e+04    3.78055e+05    9.49517e+05   -5.81735e+04   -7.30429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11130e+04   -5.85883e+06    1.17858e+06   -4.68025e+06   -4.09651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11866e+02   -2.11196e+02    3.44628e+01    5.39833e-06

           Step           Time
       33005000    66010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15296e+04    5.96612e+04    4.11880e+04    3.75058e+03   -9.66659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83276e+04    3.78279e+05    9.43590e+05   -5.81407e+04   -7.30081e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08918e+04   -5.86140e+06    1.18101e+06   -4.68039e+06   -4.09653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12509e+02   -2.10958e+02   -1.16363e+01    5.53464e-06

           Step           Time
       33010000    66020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17984e+04    6.09165e+04    4.06809e+04    3.79963e+03   -9.59105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81463e+04    3.78234e+05    9.46478e+05   -5.81534e+04   -7.30349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12094e+04   -5.85997e+06    1.17998e+06   -4.67999e+06   -4.09633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12236e+02   -2.11051e+02   -3.51860e+01    5.28222e-06

           Step           Time
       33015000    66030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17942e+04    6.01402e+04    4.11389e+04    3.72707e+03   -9.55846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81867e+04    3.77659e+05    9.47816e+05   -5.81720e+04   -7.30520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10782e+04   -5.86139e+06    1.18163e+06   -4.67975e+06   -4.09632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12675e+02   -2.11185e+02    2.17368e+01    5.26442e-06

           Step           Time
       33020000    66040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12078e+04    5.98171e+04    4.12736e+04    3.67822e+03   -9.69285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81962e+04    3.77692e+05    9.53483e+05   -5.81794e+04   -7.31114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11091e+04   -5.86256e+06    1.18227e+06   -4.68029e+06   -4.09632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12842e+02   -2.11239e+02    8.05822e+01    5.27242e-06

           Step           Time
       33025000    66050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13946e+04    6.01152e+04    4.12792e+04    3.66785e+03   -9.77451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82695e+04    3.77545e+05    9.45797e+05   -5.81371e+04   -7.29977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06887e+04   -5.85893e+06    1.18331e+06   -4.67561e+06   -4.09623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.10932e+02    2.00295e+00    5.35779e-06

           Step           Time
       33030000    66060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18417e+04    6.02149e+04    4.14237e+04    3.70396e+03   -9.59358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81778e+04    3.78390e+05    9.46406e+05   -5.80877e+04   -7.29961e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13756e+04   -5.85576e+06    1.18142e+06   -4.67434e+06   -4.09604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.10575e+02   -1.62443e+01    5.33885e-06

           Step           Time
       33035000    66070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16391e+04    5.97750e+04    4.10246e+04    3.79517e+03   -9.59926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83838e+04    3.78497e+05    9.49296e+05   -5.81365e+04   -7.30318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14292e+04   -5.85708e+06    1.18160e+06   -4.67548e+06   -4.09601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.10928e+02    1.71252e+01    5.35484e-06

           Step           Time
       33040000    66080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13902e+04    5.99950e+04    4.13679e+04    3.67004e+03   -9.56483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83354e+04    3.78113e+05    9.42578e+05   -5.81520e+04   -7.30025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07530e+04   -5.86176e+06    1.18097e+06   -4.68079e+06   -4.09596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12500e+02   -2.11040e+02   -4.42939e+01    5.29769e-06

           Step           Time
       33045000    66090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15988e+04    5.95286e+04    4.11586e+04    3.63531e+03   -9.62487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82689e+04    3.77704e+05    9.50167e+05   -5.81752e+04   -7.31008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11358e+04   -5.86468e+06    1.18119e+06   -4.68349e+06   -4.09586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12558e+02   -2.11208e+02    4.38580e+00    5.33871e-06

           Step           Time
       33050000    66100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16997e+04    5.94768e+04    4.10152e+04    3.63553e+03   -9.73730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83817e+04    3.78383e+05    9.46728e+05   -5.80746e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12499e+04   -5.86242e+06    1.18035e+06   -4.68207e+06   -4.09579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12335e+02   -2.10480e+02   -1.90547e+01    5.37231e-06

           Step           Time
       33055000    66110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20410e+04    6.01603e+04    4.12707e+04    3.83095e+03   -9.53293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81576e+04    3.78246e+05    9.43893e+05   -5.80987e+04   -7.29680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10421e+04   -5.85579e+06    1.18338e+06   -4.67241e+06   -4.09565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13138e+02   -2.10654e+02   -4.80468e+01    5.39518e-06

           Step           Time
       33060000    66120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13191e+04    5.99727e+04    4.12314e+04    3.73712e+03   -9.60764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83294e+04    3.78920e+05    9.45148e+05   -5.81543e+04   -7.30259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08715e+04   -5.86082e+06    1.18282e+06   -4.67800e+06   -4.09564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12988e+02   -2.11057e+02   -2.71919e+01    5.47965e-06

           Step           Time
       33065000    66130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20952e+04    5.98046e+04    4.11193e+04    3.61159e+03   -9.67606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81707e+04    3.78363e+05    9.49670e+05   -5.82007e+04   -7.31007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.04156e+04   -5.86470e+06    1.18165e+06   -4.68304e+06   -4.09554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12680e+02   -2.11393e+02   -6.64370e+00    5.35260e-06

           Step           Time
       33070000    66140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17060e+04    6.00420e+04    4.09506e+04    3.76145e+03   -9.63159e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82957e+04    3.78132e+05    9.42400e+05   -5.81807e+04   -7.29928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09932e+04   -5.86082e+06    1.18138e+06   -4.67944e+06   -4.09543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.11249e+02   -3.62816e+01    5.36624e-06

           Step           Time
       33075000    66150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14964e+04    6.00409e+04    4.10391e+04    3.70386e+03   -9.33679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82790e+04    3.77793e+05    9.52057e+05   -5.81345e+04   -7.31472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11980e+04   -5.86659e+06    1.18205e+06   -4.68454e+06   -4.09532e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12784e+02   -2.10914e+02    3.86731e+01    5.35260e-06

           Step           Time
       33080000    66160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17430e+04    6.01396e+04    4.13984e+04    3.71221e+03   -9.79745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82282e+04    3.78529e+05    9.46107e+05   -5.82099e+04   -7.30527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13354e+04   -5.86208e+06    1.18219e+06   -4.67990e+06   -4.09529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12822e+02   -2.11460e+02   -2.35096e+01    5.23755e-06

           Step           Time
       33085000    66170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13883e+04    6.01185e+04    4.11870e+04    3.63244e+03   -9.71317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81660e+04    3.77997e+05    9.47414e+05   -5.81199e+04   -7.30269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12503e+04   -5.85937e+06    1.18422e+06   -4.67515e+06   -4.09526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.10807e+02    1.75105e+01    5.40187e-06

           Step           Time
       33090000    66180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16879e+04    6.03293e+04    4.11998e+04    3.67087e+03   -9.63996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82556e+04    3.77642e+05    9.51904e+05   -5.82001e+04   -7.30926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09594e+04   -5.86145e+06    1.18172e+06   -4.67973e+06   -4.09506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12698e+02   -2.11389e+02    7.14275e+01    5.41902e-06

           Step           Time
       33095000    66190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16163e+04    6.03947e+04    4.08666e+04    3.57381e+03   -9.60304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82289e+04    3.76965e+05    9.45210e+05   -5.81526e+04   -7.30525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10262e+04   -5.86512e+06    1.17868e+06   -4.68645e+06   -4.09507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11892e+02   -2.11045e+02   -6.80434e+01    5.36736e-06

           Step           Time
       33100000    66200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14392e+04    6.06343e+04    4.14015e+04    3.78973e+03   -9.68040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85315e+04    3.77301e+05    9.46761e+05   -5.82228e+04   -7.30120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07194e+04   -5.85853e+06    1.18702e+06   -4.67151e+06   -4.09500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14100e+02   -2.11554e+02    7.43659e+01    5.42678e-06

           Step           Time
       33105000    66210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16518e+04    5.98069e+04    4.12034e+04    3.66959e+03   -9.70655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82411e+04    3.77977e+05    9.40666e+05   -5.80652e+04   -7.29578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12556e+04   -5.85908e+06    1.18102e+06   -4.67806e+06   -4.09494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12512e+02   -2.10411e+02   -7.43129e+01    5.34056e-06

           Step           Time
       33110000    66220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21373e+04    6.02810e+04    4.09237e+04    3.78685e+03   -9.57423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81801e+04    3.77587e+05    9.44628e+05   -5.81361e+04   -7.30154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09989e+04   -5.86073e+06    1.18484e+06   -4.67589e+06   -4.09483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13523e+02   -2.10925e+02   -5.28702e+01    5.33891e-06

           Step           Time
       33115000    66230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13601e+04    5.99163e+04    4.12524e+04    3.58252e+03   -9.59061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83562e+04    3.77861e+05    9.47998e+05   -5.81602e+04   -7.30442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10846e+04   -5.86076e+06    1.17965e+06   -4.68110e+06   -4.09475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12151e+02   -2.11100e+02    2.16784e+01    5.38334e-06

           Step           Time
       33120000    66240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.08978e+04    6.04257e+04    4.11143e+04    3.57153e+03   -9.65156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84037e+04    3.79015e+05    9.49410e+05   -5.81229e+04   -7.30913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08822e+04   -5.86318e+06    1.17821e+06   -4.68497e+06   -4.09458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11770e+02   -2.10829e+02   -3.95572e+00    5.38559e-06

           Step           Time
       33125000    66250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17937e+04    6.10342e+04    4.13111e+04    3.97651e+03   -9.70873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79473e+04    3.77796e+05    9.45151e+05   -5.80493e+04   -7.29911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10800e+04   -5.85678e+06    1.18411e+06   -4.67267e+06   -4.09455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13330e+02   -2.10296e+02   -6.14945e+01    5.36082e-06

           Step           Time
       33130000    66260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15761e+04    6.02254e+04    4.13225e+04    3.70149e+03   -9.74658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82743e+04    3.77664e+05    9.50007e+05   -5.81754e+04   -7.31137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12095e+04   -5.86531e+06    1.18581e+06   -4.67951e+06   -4.09449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13779e+02   -2.11210e+02    5.96389e+01    5.40230e-06

           Step           Time
       33135000    66270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16778e+04    6.11764e+04    4.09732e+04    3.63306e+03   -9.48554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80591e+04    3.77399e+05    9.45380e+05   -5.82042e+04   -7.30270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09966e+04   -5.86110e+06    1.18291e+06   -4.67818e+06   -4.09435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13014e+02   -2.11418e+02   -2.48619e+00    5.31372e-06

           Step           Time
       33140000    66280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17321e+04    6.05984e+04    4.16614e+04    3.76474e+03   -9.64990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81750e+04    3.76834e+05    9.48557e+05   -5.81593e+04   -7.30838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08879e+04   -5.86398e+06    1.18590e+06   -4.67808e+06   -4.09434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13803e+02   -2.11093e+02    1.25449e+01    5.40949e-06

           Step           Time
       33145000    66290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15566e+04    5.98059e+04    4.11711e+04    3.78137e+03   -9.61642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82043e+04    3.77138e+05    9.48224e+05   -5.81522e+04   -7.30628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10196e+04   -5.86315e+06    1.18465e+06   -4.67850e+06   -4.09427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.11041e+02   -3.99673e+01    5.32481e-06

           Step           Time
       33150000    66300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18521e+04    6.02538e+04    4.06192e+04    3.64379e+03   -9.38090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83812e+04    3.77209e+05    9.47928e+05   -5.81081e+04   -7.30597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13406e+04   -5.86223e+06    1.18325e+06   -4.67898e+06   -4.09415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13103e+02   -2.10722e+02    2.48715e+00    5.39161e-06

           Step           Time
       33155000    66310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12886e+04    6.03924e+04    4.11792e+04    3.87352e+03   -9.47288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82542e+04    3.78202e+05    9.47469e+05   -5.81069e+04   -7.30111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12447e+04   -5.85679e+06    1.18576e+06   -4.67103e+06   -4.09413e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13766e+02   -2.10713e+02    1.66175e+01    5.40656e-06

           Step           Time
       33160000    66320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17374e+04    5.99528e+04    4.11258e+04    3.75320e+03   -9.68707e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80610e+04    3.76962e+05    9.47186e+05   -5.81429e+04   -7.30472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10995e+04   -5.86267e+06    1.18358e+06   -4.67909e+06   -4.09404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.10974e+02   -1.10060e+00    5.19136e-06

           Step           Time
       33165000    66330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19173e+04    6.00503e+04    4.10147e+04    3.65345e+03   -9.76713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81089e+04    3.77528e+05    9.44959e+05   -5.82348e+04   -7.30164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12437e+04   -5.86117e+06    1.18358e+06   -4.67759e+06   -4.09395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.11641e+02   -3.28067e+01    5.35217e-06

Writing checkpoint, step 33167300 at Thu Sep 12 02:35:34 2024


           Step           Time
       33170000    66340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15582e+04    6.00137e+04    4.08821e+04    3.64859e+03   -9.59792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82184e+04    3.77735e+05    9.51424e+05   -5.81148e+04   -7.31036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10575e+04   -5.86354e+06    1.18287e+06   -4.68067e+06   -4.09390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13003e+02   -2.10771e+02    2.06366e+01    5.47890e-06

           Step           Time
       33175000    66350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14273e+04    5.99743e+04    4.12253e+04    3.67925e+03   -9.64486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81232e+04    3.77847e+05    9.46922e+05   -5.81931e+04   -7.30462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12348e+04   -5.86202e+06    1.18196e+06   -4.68006e+06   -4.09376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12763e+02   -2.11338e+02   -9.23851e+00    5.29043e-06

           Step           Time
       33180000    66360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13647e+04    5.93050e+04    4.10118e+04    3.68243e+03   -9.67926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85063e+04    3.78966e+05    9.46786e+05   -5.81353e+04   -7.30625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10805e+04   -5.86336e+06    1.18259e+06   -4.68077e+06   -4.09368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.10919e+02    5.74250e+00    5.29965e-06

           Step           Time
       33185000    66370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17463e+04    6.04431e+04    4.12373e+04    3.62413e+03   -9.62482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82158e+04    3.78576e+05    9.52135e+05   -5.81180e+04   -7.31181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07503e+04   -5.86283e+06    1.18364e+06   -4.67919e+06   -4.09355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.10794e+02    4.07222e+01    5.42862e-06

           Step           Time
       33190000    66380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18732e+04    6.00533e+04    4.13384e+04    3.61411e+03   -9.57275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80578e+04    3.77655e+05    9.47403e+05   -5.81615e+04   -7.30386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08799e+04   -5.86072e+06    1.18793e+06   -4.67279e+06   -4.09373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14340e+02   -2.11109e+02   -2.08101e+01    5.40133e-06

           Step           Time
       33195000    66390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17930e+04    6.03196e+04    4.12680e+04    3.53278e+03   -9.62398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83940e+04    3.77971e+05    9.45107e+05   -5.81734e+04   -7.29968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11556e+04   -5.85794e+06    1.18277e+06   -4.67517e+06   -4.09351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.11195e+02    1.57776e+01    5.45899e-06

           Step           Time
       33200000    66400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15789e+04    5.98847e+04    4.14681e+04    3.76826e+03   -9.67844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81959e+04    3.78206e+05    9.43246e+05   -5.81458e+04   -7.29979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10276e+04   -5.86024e+06    1.18264e+06   -4.67760e+06   -4.09352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12943e+02   -2.10995e+02   -5.63707e+01    5.49705e-06

           Step           Time
       33205000    66410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17014e+04    6.01324e+04    4.11793e+04    3.43640e+03   -9.75818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80405e+04    3.78296e+05    9.55461e+05   -5.82304e+04   -7.31590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09079e+04   -5.86474e+06    1.18212e+06   -4.68262e+06   -4.09342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12804e+02   -2.11609e+02    8.48248e+01    5.40795e-06

           Step           Time
       33210000    66420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18673e+04    6.05728e+04    4.13799e+04    3.44446e+03   -9.52738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84520e+04    3.78227e+05    9.47067e+05   -5.80760e+04   -7.30272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12453e+04   -5.85806e+06    1.18300e+06   -4.67506e+06   -4.09332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.10490e+02   -3.51716e+00    5.36932e-06

           Step           Time
       33215000    66430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17700e+04    6.01839e+04    4.09729e+04    3.53105e+03   -9.71561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82692e+04    3.77583e+05    9.46773e+05   -5.81370e+04   -7.29987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08962e+04   -5.85774e+06    1.18387e+06   -4.67388e+06   -4.09330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13266e+02   -2.10931e+02   -1.24945e+01    5.39837e-06

           Step           Time
       33220000    66440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16756e+04    6.01099e+04    4.11175e+04    3.61291e+03   -9.52073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81399e+04    3.77915e+05    9.47356e+05   -5.80971e+04   -7.30311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09641e+04   -5.85984e+06    1.18340e+06   -4.67644e+06   -4.09315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.10643e+02   -1.89023e+00    5.32722e-06

           Step           Time
       33225000    66450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20286e+04    6.03598e+04    4.11237e+04    3.77109e+03   -9.58302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83534e+04    3.78266e+05    9.47284e+05   -5.81521e+04   -7.30298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12835e+04   -5.85825e+06    1.18181e+06   -4.67644e+06   -4.09306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12723e+02   -2.11041e+02   -8.94672e+00    5.31370e-06

           Step           Time
       33230000    66460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13556e+04    6.02105e+04    4.13294e+04    3.73219e+03   -9.53195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81782e+04    3.78204e+05    9.45456e+05   -5.81615e+04   -7.30450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14514e+04   -5.86227e+06    1.18061e+06   -4.68167e+06   -4.09297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12403e+02   -2.11109e+02   -2.12517e+00    5.38316e-06

           Step           Time
       33235000    66470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17807e+04    5.99083e+04    4.13747e+04    3.63052e+03   -9.60722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82291e+04    3.78073e+05    9.47267e+05   -5.81601e+04   -7.30715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09088e+04   -5.86375e+06    1.18521e+06   -4.67854e+06   -4.09305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13620e+02   -2.11099e+02   -2.14483e+00    5.41954e-06

           Step           Time
       33240000    66480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17863e+04    6.03545e+04    4.10029e+04    3.55639e+03   -9.59071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82944e+04    3.78807e+05    9.45651e+05   -5.81270e+04   -7.29790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11974e+04   -5.85496e+06    1.18356e+06   -4.67140e+06   -4.09285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13186e+02   -2.10859e+02   -1.49585e+01    5.38327e-06

           Step           Time
       33245000    66490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18850e+04    5.99385e+04    4.12039e+04    3.57923e+03   -9.39330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82629e+04    3.78622e+05    9.45111e+05   -5.80566e+04   -7.30130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11897e+04   -5.85896e+06    1.18305e+06   -4.67590e+06   -4.09281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.10349e+02   -2.39630e+01    5.40888e-06

           Step           Time
       33250000    66500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22310e+04    6.04493e+04    4.09472e+04    3.72334e+03   -9.56886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81355e+04    3.77793e+05    9.44875e+05   -5.81126e+04   -7.30064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14374e+04   -5.85873e+06    1.18111e+06   -4.67762e+06   -4.09270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12537e+02   -2.10755e+02   -6.61161e+01    5.37092e-06

           Step           Time
       33255000    66510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17629e+04    6.02563e+04    4.14827e+04    3.67680e+03   -9.56881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84833e+04    3.78006e+05    9.46834e+05   -5.81506e+04   -7.30012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11303e+04   -5.85621e+06    1.18372e+06   -4.67249e+06   -4.09262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13227e+02   -2.11030e+02    1.24017e+01    5.37527e-06

           Step           Time
       33260000    66520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21977e+04    5.97199e+04    4.13708e+04    3.78289e+03   -9.80526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81791e+04    3.78026e+05    9.52004e+05   -5.81896e+04   -7.31246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07273e+04   -5.86444e+06    1.18358e+06   -4.68087e+06   -4.09253e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.11313e+02    1.40920e+01    5.39338e-06

           Step           Time
       33265000    66530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19590e+04    5.96461e+04    4.12236e+04    3.66891e+03   -9.70825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83683e+04    3.77715e+05    9.44764e+05   -5.81165e+04   -7.29995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14130e+04   -5.85901e+06    1.18336e+06   -4.67565e+06   -4.09243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13133e+02   -2.10783e+02   -4.33513e+01    5.34007e-06

           Step           Time
       33270000    66540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17089e+04    6.05415e+04    4.13833e+04    3.67196e+03   -9.67772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81101e+04    3.78052e+05    9.51208e+05   -5.81374e+04   -7.31164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13857e+04   -5.86339e+06    1.17943e+06   -4.68397e+06   -4.09234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12091e+02   -2.10934e+02    2.68381e+01    5.37083e-06

           Step           Time
       33275000    66550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16844e+04    6.02405e+04    4.11242e+04    3.62404e+03   -9.48612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81633e+04    3.78439e+05    9.52625e+05   -5.81687e+04   -7.31397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14030e+04   -5.86432e+06    1.18393e+06   -4.68039e+06   -4.09227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.11161e+02    4.74035e+01    5.41879e-06

           Step           Time
       33280000    66560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14704e+04    5.97921e+04    4.08958e+04    3.65358e+03   -9.42742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84070e+04    3.78093e+05    9.48040e+05   -5.81552e+04   -7.30663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09806e+04   -5.86288e+06    1.18138e+06   -4.68150e+06   -4.09219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12609e+02   -2.11064e+02    2.74013e+01    5.33678e-06

           Step           Time
       33285000    66570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15741e+04    6.04400e+04    4.09200e+04    3.71346e+03   -9.46780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82158e+04    3.78453e+05    9.46842e+05   -5.81009e+04   -7.30511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10534e+04   -5.86147e+06    1.18135e+06   -4.68012e+06   -4.09217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.10670e+02   -2.50810e+01    5.45839e-06

           Step           Time
       33290000    66580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14186e+04    6.03819e+04    4.09191e+04    3.67112e+03   -9.63241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82453e+04    3.77829e+05    9.45984e+05   -5.81750e+04   -7.30161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05729e+04   -5.86040e+06    1.18087e+06   -4.67953e+06   -4.09205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12474e+02   -2.11207e+02   -1.15341e+00    5.40256e-06

           Step           Time
       33295000    66590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15859e+04    6.02484e+04    4.10071e+04    3.67124e+03   -9.69720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83774e+04    3.77873e+05    9.47795e+05   -5.81356e+04   -7.30813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08763e+04   -5.86453e+06    1.18426e+06   -4.68027e+06   -4.09207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13370e+02   -2.10921e+02   -2.00113e+01    5.39750e-06

           Step           Time
       33300000    66600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15250e+04    5.94066e+04    4.12097e+04    3.66758e+03   -9.68352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82731e+04    3.78351e+05    9.47261e+05   -5.81889e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09558e+04   -5.86262e+06    1.17986e+06   -4.68276e+06   -4.09201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12206e+02   -2.11308e+02    1.68735e+01    5.31976e-06

           Step           Time
       33305000    66610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19734e+04    5.99502e+04    4.11179e+04    3.67098e+03   -9.64080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82716e+04    3.77926e+05    9.47454e+05   -5.81562e+04   -7.30616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06772e+04   -5.86291e+06    1.18435e+06   -4.67856e+06   -4.09187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.11071e+02   -2.85953e+01    5.46308e-06

           Step           Time
       33310000    66620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15944e+04    5.96798e+04    4.10902e+04    3.57616e+03   -9.73043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83031e+04    3.78576e+05    9.47210e+05   -5.82067e+04   -7.30257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09616e+04   -5.85952e+06    1.18382e+06   -4.67570e+06   -4.09189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13253e+02   -2.11437e+02    3.59399e+01    5.38741e-06

           Step           Time
       33315000    66630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21092e+04    5.96575e+04    4.05335e+04    3.60485e+03   -9.42274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80499e+04    3.78670e+05    9.48213e+05   -5.81462e+04   -7.30659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10844e+04   -5.86224e+06    1.18178e+06   -4.68046e+06   -4.09182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12714e+02   -2.10998e+02   -3.56932e+01    5.43503e-06

           Step           Time
       33320000    66640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21106e+04    6.03246e+04    4.12125e+04    3.69592e+03   -9.79999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82276e+04    3.78560e+05    9.51601e+05   -5.81101e+04   -7.30914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10724e+04   -5.86024e+06    1.18332e+06   -4.67692e+06   -4.09161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13122e+02   -2.10737e+02    1.39531e+01    5.37501e-06

           Step           Time
       33325000    66650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11976e+04    5.94230e+04    4.11868e+04    3.71825e+03   -9.71413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84296e+04    3.79206e+05    9.47793e+05   -5.81531e+04   -7.30656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11918e+04   -5.86228e+06    1.18506e+06   -4.67722e+06   -4.09166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13581e+02   -2.11048e+02    4.56991e+01    5.37827e-06

           Step           Time
       33330000    66660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16032e+04    6.02796e+04    4.11589e+04    3.73342e+03   -9.65502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81067e+04    3.78940e+05    9.43338e+05   -5.81140e+04   -7.29841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14176e+04   -5.85760e+06    1.18331e+06   -4.67430e+06   -4.09155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.10765e+02   -4.84506e+01    5.43191e-06

           Step           Time
       33335000    66670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21708e+04    5.95546e+04    4.09043e+04    3.71800e+03   -9.56471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81146e+04    3.77814e+05    9.47883e+05   -5.82134e+04   -7.30646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08773e+04   -5.86320e+06    1.18484e+06   -4.67836e+06   -4.09144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13525e+02   -2.11486e+02   -1.68526e+01    5.44800e-06

Writing checkpoint, step 33335800 at Thu Sep 12 02:50:34 2024


           Step           Time
       33340000    66680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16450e+04    6.03514e+04    4.09106e+04    3.83913e+03   -9.68362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85645e+04    3.78366e+05    9.45504e+05   -5.81865e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11983e+04   -5.86119e+06    1.18409e+06   -4.67710e+06   -4.09126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13326e+02   -2.11290e+02   -4.66123e-01    5.47241e-06

           Step           Time
       33345000    66690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17887e+04    6.09310e+04    4.08993e+04    3.62456e+03   -9.59075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81618e+04    3.76927e+05    9.46966e+05   -5.82243e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07861e+04   -5.86309e+06    1.18403e+06   -4.67906e+06   -4.09113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13310e+02   -2.11565e+02   -7.96886e+00    5.39272e-06

           Step           Time
       33350000    66700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18271e+04    6.00383e+04    4.09979e+04    3.81340e+03   -9.65377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83561e+04    3.77236e+05    9.47867e+05   -5.81896e+04   -7.30433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11929e+04   -5.86084e+06    1.18452e+06   -4.67632e+06   -4.09117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13440e+02   -2.11313e+02    1.26606e+01    5.40794e-06

           Step           Time
       33355000    66710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13914e+04    6.02874e+04    4.09722e+04    3.52865e+03   -9.53957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83636e+04    3.77926e+05    9.46780e+05   -5.81372e+04   -7.30086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10983e+04   -5.85819e+06    1.18168e+06   -4.67651e+06   -4.09104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12687e+02   -2.10933e+02   -1.12589e+01    5.46881e-06

           Step           Time
       33360000    66720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18313e+04    5.99993e+04    4.09066e+04    3.60699e+03   -9.68038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80689e+04    3.77803e+05    9.47025e+05   -5.81903e+04   -7.30624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13792e+04   -5.86349e+06    1.18254e+06   -4.68095e+06   -4.09098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.11318e+02   -3.82528e+01    5.37412e-06

           Step           Time
       33365000    66730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12578e+04    6.02514e+04    4.13951e+04    3.80187e+03   -9.64996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80787e+04    3.79063e+05    9.40895e+05   -5.81045e+04   -7.29691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12290e+04   -5.85869e+06    1.18462e+06   -4.67407e+06   -4.09091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13466e+02   -2.10696e+02   -8.93814e+01    5.42616e-06

           Step           Time
       33370000    66740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14087e+04    6.05229e+04    4.12282e+04    3.83838e+03   -9.76160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83377e+04    3.78591e+05    9.50928e+05   -5.81303e+04   -7.30730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10567e+04   -5.85928e+06    1.18136e+06   -4.67792e+06   -4.09072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12602e+02   -2.10883e+02    4.23491e+01    5.43782e-06

           Step           Time
       33375000    66750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14098e+04    6.04253e+04    4.09179e+04    3.79308e+03   -9.81408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82691e+04    3.77998e+05    9.52407e+05   -5.81712e+04   -7.30880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07486e+04   -5.86082e+06    1.18288e+06   -4.67795e+06   -4.09071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13004e+02   -2.11180e+02    5.03748e+01    5.50713e-06

           Step           Time
       33380000    66760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12507e+04    6.02358e+04    4.08783e+04    3.46594e+03   -9.61010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83912e+04    3.77665e+05    9.56714e+05   -5.82105e+04   -7.31645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09455e+04   -5.86472e+06    1.18450e+06   -4.68022e+06   -4.09064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13435e+02   -2.11464e+02    1.39076e+02    5.45986e-06

           Step           Time
       33385000    66770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16354e+04    6.04385e+04    4.09979e+04    3.71382e+03   -9.73432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83987e+04    3.78651e+05    9.48415e+05   -5.80971e+04   -7.30404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10959e+04   -5.85853e+06    1.18343e+06   -4.67510e+06   -4.09052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13150e+02   -2.10643e+02    1.23506e+01    5.46673e-06

           Step           Time
       33390000    66780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16621e+04    5.98244e+04    4.11666e+04    3.66930e+03   -9.60882e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82399e+04    3.77778e+05    9.43815e+05   -5.81097e+04   -7.30293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08444e+04   -5.86365e+06    1.18428e+06   -4.67937e+06   -4.09052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13375e+02   -2.10734e+02   -4.09938e+01    5.45337e-06

           Step           Time
       33395000    66790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17217e+04    6.05429e+04    4.09770e+04    3.75624e+03   -9.47233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81699e+04    3.78219e+05    9.44469e+05   -5.81033e+04   -7.29876e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10287e+04   -5.85745e+06    1.18311e+06   -4.67434e+06   -4.09038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.10687e+02   -3.36664e+01    5.49866e-06

           Step           Time
       33400000    66800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13571e+04    6.01220e+04    4.12825e+04    3.68096e+03   -9.69273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83589e+04    3.78143e+05    9.47618e+05   -5.81077e+04   -7.30347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11945e+04   -5.85952e+06    1.18288e+06   -4.67663e+06   -4.09031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13006e+02   -2.10719e+02   -9.80801e+00    5.46621e-06

           Step           Time
       33405000    66810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18150e+04    6.01823e+04    4.09873e+04    3.69232e+03   -9.74441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83299e+04    3.78070e+05    9.47148e+05   -5.81876e+04   -7.30250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11941e+04   -5.85902e+06    1.18597e+06   -4.67305e+06   -4.09025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13821e+02   -2.11298e+02    2.69498e+01    5.42648e-06

           Step           Time
       33410000    66820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15046e+04    6.03536e+04    4.07750e+04    3.57336e+03   -9.51701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81624e+04    3.78649e+05    9.47838e+05   -5.81064e+04   -7.30278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10517e+04   -5.85850e+06    1.18022e+06   -4.67828e+06   -4.09018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.10710e+02   -1.45331e+01    5.48734e-06

           Step           Time
       33415000    66830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15159e+04    5.98665e+04    4.11369e+04    3.80861e+03   -9.52582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81823e+04    3.77978e+05    9.50392e+05   -5.82354e+04   -7.30817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08578e+04   -5.86219e+06    1.18149e+06   -4.68070e+06   -4.09007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.11645e+02    5.36805e+01    5.45383e-06

           Step           Time
       33420000    66840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14175e+04    6.03584e+04    4.08476e+04    3.71480e+03   -9.47097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82077e+04    3.78333e+05    9.48626e+05   -5.81562e+04   -7.30346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10698e+04   -5.85851e+06    1.17978e+06   -4.67873e+06   -4.09005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12185e+02   -2.11071e+02    2.89594e+01    5.37378e-06

           Step           Time
       33425000    66850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18604e+04    6.01469e+04    4.10891e+04    3.70361e+03   -9.77946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82395e+04    3.76678e+05    9.44205e+05   -5.81135e+04   -7.29914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10623e+04   -5.86005e+06    1.17872e+06   -4.68133e+06   -4.08988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11903e+02   -2.10761e+02   -6.32482e+01    5.38104e-06

           Step           Time
       33430000    66860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16387e+04    5.94781e+04    4.08450e+04    3.69027e+03   -9.56444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82772e+04    3.78128e+05    9.53228e+05   -5.81416e+04   -7.31315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12448e+04   -5.86433e+06    1.18116e+06   -4.68317e+06   -4.08989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12549e+02   -2.10965e+02    6.50485e+01    5.44125e-06

           Step           Time
       33435000    66870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12943e+04    6.00629e+04    4.11216e+04    3.79559e+03   -9.57340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82549e+04    3.78197e+05    9.45409e+05   -5.81158e+04   -7.30241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10683e+04   -5.86089e+06    1.18541e+06   -4.67548e+06   -4.08975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13674e+02   -2.10778e+02   -6.84699e+00    5.44422e-06

           Step           Time
       33440000    66880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13129e+04    5.95807e+04    4.11234e+04    3.55944e+03   -9.69670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84262e+04    3.78808e+05    9.51613e+05   -5.81264e+04   -7.31179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12520e+04   -5.86394e+06    1.18233e+06   -4.68161e+06   -4.08968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12859e+02   -2.10854e+02    6.53012e+01    5.46041e-06

           Step           Time
       33445000    66890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18606e+04    5.97483e+04    4.11146e+04    3.64567e+03   -9.60055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83278e+04    3.77529e+05    9.45374e+05   -5.81541e+04   -7.30214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10606e+04   -5.86123e+06    1.18108e+06   -4.68015e+06   -4.08959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12529e+02   -2.11056e+02   -3.59607e+01    5.35480e-06

           Step           Time
       33450000    66900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17105e+04    6.03620e+04    4.12455e+04    3.61499e+03   -9.62479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80651e+04    3.77863e+05    9.46518e+05   -5.81476e+04   -7.30519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11779e+04   -5.86240e+06    1.18040e+06   -4.68200e+06   -4.08946e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12349e+02   -2.11008e+02   -5.77573e+01    5.39950e-06

           Step           Time
       33455000    66910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15299e+04    6.02895e+04    4.14157e+04    3.80673e+03   -9.41537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82299e+04    3.77892e+05    9.44096e+05   -5.81251e+04   -7.29820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10938e+04   -5.85739e+06    1.18436e+06   -4.67303e+06   -4.08940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13397e+02   -2.10845e+02   -1.81741e+01    5.42221e-06

           Step           Time
       33460000    66920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21496e+04    5.98972e+04    4.14391e+04    3.65961e+03   -9.62510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82970e+04    3.77907e+05    9.45784e+05   -5.81214e+04   -7.30054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13764e+04   -5.85778e+06    1.18374e+06   -4.67404e+06   -4.08939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.10818e+02   -2.31936e+01    5.41983e-06

           Step           Time
       33465000    66930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16747e+04    6.01203e+04    4.10940e+04    3.59615e+03   -9.58983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79332e+04    3.77578e+05    9.47383e+05   -5.81508e+04   -7.30489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09136e+04   -5.86234e+06    1.18310e+06   -4.67924e+06   -4.08933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13063e+02   -2.11031e+02   -2.51865e+01    5.39474e-06

           Step           Time
       33470000    66940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13399e+04    5.99789e+04    4.09032e+04    3.67650e+03   -9.74769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81664e+04    3.77617e+05    9.48893e+05   -5.81964e+04   -7.30824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09548e+04   -5.86466e+06    1.17954e+06   -4.68512e+06   -4.08923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12121e+02   -2.11362e+02    2.10312e+01    5.46683e-06

           Step           Time
       33475000    66950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15958e+04    5.97882e+04    4.12345e+04    3.70913e+03   -9.67247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82426e+04    3.77317e+05    9.51272e+05   -5.81888e+04   -7.30826e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10172e+04   -5.86195e+06    1.18318e+06   -4.67877e+06   -4.08920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.11307e+02    3.73062e+01    5.43381e-06

           Step           Time
       33480000    66960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15394e+04    5.99003e+04    4.09592e+04    3.72195e+03   -9.76900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81105e+04    3.79512e+05    9.48924e+05   -5.81698e+04   -7.30932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11658e+04   -5.86342e+06    1.18154e+06   -4.68189e+06   -4.08907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12649e+02   -2.11169e+02    2.38699e+01    5.38456e-06

           Step           Time
       33485000    66970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13538e+04    5.95079e+04    4.11513e+04    3.62850e+03   -9.58128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82199e+04    3.78662e+05    9.47534e+05   -5.81839e+04   -7.30775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09920e+04   -5.86446e+06    1.18459e+06   -4.67987e+06   -4.08909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13458e+02   -2.11271e+02    8.42362e+00    5.43642e-06

           Step           Time
       33490000    66980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20315e+04    6.05523e+04    4.07197e+04    3.49171e+03   -9.64193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83361e+04    3.77361e+05    9.47042e+05   -5.81255e+04   -7.30291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12231e+04   -5.85992e+06    1.18516e+06   -4.67476e+06   -4.08886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13608e+02   -2.10848e+02   -1.93378e+01    5.46160e-06

           Step           Time
       33495000    66990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18729e+04    6.03450e+04    4.09131e+04    3.69691e+03   -9.74780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80918e+04    3.77764e+05    9.48708e+05   -5.80592e+04   -7.30494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10425e+04   -5.86032e+06    1.18222e+06   -4.67810e+06   -4.08873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.10368e+02    1.37374e+01    5.38058e-06

           Step           Time
       33500000    67000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19054e+04    6.00770e+04    4.11152e+04    3.59580e+03   -9.60701e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80981e+04    3.78318e+05    9.45002e+05   -5.81253e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12013e+04   -5.86138e+06    1.18611e+06   -4.67526e+06   -4.08870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13860e+02   -2.10847e+02   -4.85952e+01    5.42065e-06

Writing checkpoint, step 33504300 at Thu Sep 12 03:05:33 2024


           Step           Time
       33505000    67010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17351e+04    6.06690e+04    4.12302e+04    3.68214e+03   -9.64123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81609e+04    3.78574e+05    9.48760e+05   -5.80553e+04   -7.30083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12305e+04   -5.85449e+06    1.18395e+06   -4.67054e+06   -4.08863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.10340e+02    6.07468e+00    5.49099e-06

           Step           Time
       33510000    67020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17405e+04    5.98772e+04    4.11264e+04    3.65385e+03   -9.64225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84214e+04    3.77904e+05    9.47516e+05   -5.81024e+04   -7.30348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11815e+04   -5.85981e+06    1.18220e+06   -4.67760e+06   -4.08855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12826e+02   -2.10681e+02   -1.03705e+01    5.44199e-06

           Step           Time
       33515000    67030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15093e+04    5.98977e+04    4.11289e+04    3.73960e+03   -9.76304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84762e+04    3.77948e+05    9.43569e+05   -5.81540e+04   -7.29902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10366e+04   -5.85963e+06    1.18500e+06   -4.67464e+06   -4.08853e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13565e+02   -2.11055e+02   -2.66909e+01    5.40910e-06

           Step           Time
       33520000    67040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13713e+04    5.99787e+04    4.14116e+04    3.53418e+03   -9.60718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81905e+04    3.77383e+05    9.47542e+05   -5.81392e+04   -7.30328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10738e+04   -5.86054e+06    1.18035e+06   -4.68018e+06   -4.08841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12336e+02   -2.10948e+02    3.09879e+01    5.42098e-06

           Step           Time
       33525000    67050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16093e+04    5.93282e+04    4.13540e+04    3.55587e+03   -9.65090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83562e+04    3.77681e+05    9.44937e+05   -5.81450e+04   -7.30063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10416e+04   -5.86056e+06    1.18202e+06   -4.67855e+06   -4.08843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12777e+02   -2.10990e+02   -2.77656e+01    5.50901e-06

           Step           Time
       33530000    67060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13742e+04    6.05078e+04    4.11844e+04    3.69588e+03   -9.45155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81643e+04    3.77852e+05    9.45723e+05   -5.81915e+04   -7.30202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10227e+04   -5.86014e+06    1.18408e+06   -4.67606e+06   -4.08830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.11326e+02   -2.26887e+01    5.48236e-06

           Step           Time
       33535000    67070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17569e+04    5.96513e+04    4.08656e+04    3.82896e+03   -9.72157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82112e+04    3.78187e+05    9.49918e+05   -5.81517e+04   -7.30849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13218e+04   -5.86262e+06    1.18152e+06   -4.68110e+06   -4.08810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12645e+02   -2.11038e+02   -7.22652e+00    5.34622e-06

           Step           Time
       33540000    67080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19471e+04    5.94251e+04    4.09149e+04    3.72147e+03   -9.49105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81910e+04    3.78048e+05    9.49481e+05   -5.81569e+04   -7.30846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10336e+04   -5.86334e+06    1.18261e+06   -4.68074e+06   -4.08812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12933e+02   -2.11075e+02   -9.70620e+00    5.46654e-06

           Step           Time
       33545000    67090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12806e+04    6.05702e+04    4.09609e+04    3.83535e+03   -9.53825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81297e+04    3.77642e+05    9.50170e+05   -5.81986e+04   -7.30841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09832e+04   -5.86257e+06    1.18442e+06   -4.67816e+06   -4.08803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13412e+02   -2.11378e+02    3.86909e+01    5.36477e-06

           Step           Time
       33550000    67100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18873e+04    6.01071e+04    4.11071e+04    3.67748e+03   -9.52642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81656e+04    3.77903e+05    9.50106e+05   -5.81932e+04   -7.31037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10627e+04   -5.86407e+06    1.18134e+06   -4.68273e+06   -4.08784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12599e+02   -2.11339e+02    3.82417e+01    5.36358e-06

           Step           Time
       33555000    67110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14053e+04    6.03734e+04    4.12038e+04    3.72993e+03   -9.41255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84258e+04    3.77985e+05    9.47627e+05   -5.81086e+04   -7.30731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10523e+04   -5.86303e+06    1.18344e+06   -4.67958e+06   -4.08778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13154e+02   -2.10725e+02   -5.80128e+00    5.41512e-06

           Step           Time
       33560000    67120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15444e+04    6.05100e+04    4.08032e+04    3.62631e+03   -9.49219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80882e+04    3.77441e+05    9.45923e+05   -5.81523e+04   -7.30376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11510e+04   -5.86232e+06    1.18549e+06   -4.67683e+06   -4.08782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13696e+02   -2.11043e+02   -3.78940e+01    5.36614e-06

           Step           Time
       33565000    67130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15145e+04    6.08247e+04    4.12167e+04    3.46269e+03   -9.51042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83617e+04    3.77690e+05    9.40854e+05   -5.80838e+04   -7.29596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10399e+04   -5.85859e+06    1.18435e+06   -4.67424e+06   -4.08766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.10546e+02   -6.56669e+01    5.40692e-06

           Step           Time
       33570000    67140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16254e+04    5.93504e+04    4.10307e+04    3.60800e+03   -9.54690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86371e+04    3.78144e+05    9.49857e+05   -5.82391e+04   -7.31199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06760e+04   -5.86684e+06    1.18015e+06   -4.68669e+06   -4.08762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12283e+02   -2.11672e+02    5.85294e+01    5.43297e-06

           Step           Time
       33575000    67150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13561e+04    6.03528e+04    4.12247e+04    3.70347e+03   -9.62860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82756e+04    3.78292e+05    9.45152e+05   -5.81512e+04   -7.30415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08994e+04   -5.86267e+06    1.18706e+06   -4.67562e+06   -4.08760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14110e+02   -2.11035e+02   -3.33722e+01    5.50950e-06

           Step           Time
       33580000    67160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19473e+04    5.98685e+04    4.08676e+04    3.66682e+03   -9.45458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81692e+04    3.77290e+05    9.48125e+05   -5.81360e+04   -7.30620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09710e+04   -5.86289e+06    1.18202e+06   -4.68087e+06   -4.08752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.10925e+02   -2.74650e+01    5.35959e-06

           Step           Time
       33585000    67170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14554e+04    6.05252e+04    4.11651e+04    3.73524e+03   -9.64067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83929e+04    3.78137e+05    9.49350e+05   -5.81840e+04   -7.30461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09563e+04   -5.85872e+06    1.18471e+06   -4.67401e+06   -4.08735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13488e+02   -2.11272e+02    6.76553e+01    5.46060e-06

           Step           Time
       33590000    67180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14214e+04    6.04912e+04    4.11190e+04    3.73913e+03   -9.84218e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81878e+04    3.77521e+05    9.51547e+05   -5.81910e+04   -7.31033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10183e+04   -5.86332e+06    1.18399e+06   -4.67933e+06   -4.08734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.11323e+02    6.62920e+01    5.46049e-06

           Step           Time
       33595000    67190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16002e+04    5.99253e+04    4.11418e+04    3.81570e+03   -9.65385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82886e+04    3.78459e+05    9.46886e+05   -5.81685e+04   -7.30649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08773e+04   -5.86331e+06    1.18421e+06   -4.67910e+06   -4.08725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13356e+02   -2.11160e+02   -2.60629e+01    5.44162e-06

           Step           Time
       33600000    67200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18507e+04    6.00566e+04    4.10647e+04    3.63742e+03   -9.63081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81490e+04    3.78408e+05    9.46957e+05   -5.82261e+04   -7.30509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12486e+04   -5.86157e+06    1.18130e+06   -4.68027e+06   -4.08711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12588e+02   -2.11577e+02   -1.14451e+01    5.44150e-06

           Step           Time
       33605000    67210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17470e+04    6.00515e+04    4.13588e+04    3.70773e+03   -9.70601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82691e+04    3.78155e+05    9.43336e+05   -5.80560e+04   -7.29803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12030e+04   -5.85796e+06    1.18305e+06   -4.67492e+06   -4.08706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.10345e+02   -6.81827e+01    5.37728e-06

           Step           Time
       33610000    67220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14712e+04    6.00007e+04    4.13188e+04    3.64026e+03   -9.43376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81821e+04    3.77990e+05    9.47677e+05   -5.82005e+04   -7.30505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09883e+04   -5.86141e+06    1.18439e+06   -4.67702e+06   -4.08703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.11392e+02    6.96217e+00    5.43726e-06

           Step           Time
       33615000    67230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18385e+04    6.08867e+04    4.06330e+04    3.74423e+03   -9.61935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80360e+04    3.77298e+05    9.51480e+05   -5.82285e+04   -7.31069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10315e+04   -5.86359e+06    1.18223e+06   -4.68136e+06   -4.08689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.11595e+02    6.19857e+00    5.43410e-06

           Step           Time
       33620000    67240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15015e+04    6.05490e+04    4.09762e+04    3.69656e+03   -9.62570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82250e+04    3.77677e+05    9.48800e+05   -5.81690e+04   -7.30692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08284e+04   -5.86247e+06    1.18403e+06   -4.67843e+06   -4.08675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13310e+02   -2.11163e+02    5.24539e+00    5.39391e-06

           Step           Time
       33625000    67250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09828e+04    5.99930e+04    4.11609e+04    3.74028e+03   -9.56946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82522e+04    3.78646e+05    9.51992e+05   -5.82597e+04   -7.31547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08201e+04   -5.86771e+06    1.18160e+06   -4.68611e+06   -4.08672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.11822e+02    8.03579e+01    5.45242e-06

           Step           Time
       33630000    67260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17159e+04    5.97742e+04    4.10070e+04    3.60876e+03   -9.61523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82352e+04    3.78417e+05    9.40986e+05   -5.81268e+04   -7.29597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10365e+04   -5.85893e+06    1.18046e+06   -4.67847e+06   -4.08663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12365e+02   -2.10858e+02   -9.40453e+01    5.43672e-06

           Step           Time
       33635000    67270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17647e+04    6.01767e+04    4.10514e+04    3.64964e+03   -9.66220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82038e+04    3.78179e+05    9.48896e+05   -5.82016e+04   -7.30940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11196e+04   -5.86422e+06    1.18123e+06   -4.68299e+06   -4.08653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12569e+02   -2.11400e+02    5.45269e+00    5.41853e-06

           Step           Time
       33640000    67280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21457e+04    5.99438e+04    4.09678e+04    3.66879e+03   -9.61120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81461e+04    3.78148e+05    9.45660e+05   -5.81892e+04   -7.30291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12078e+04   -5.86082e+06    1.18482e+06   -4.67600e+06   -4.08650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13518e+02   -2.11310e+02   -1.14211e+01    5.43898e-06

           Step           Time
       33645000    67290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15191e+04    6.01120e+04    4.07725e+04    3.76038e+03   -9.62523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83620e+04    3.77766e+05    9.44633e+05   -5.81324e+04   -7.29989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12585e+04   -5.85947e+06    1.18361e+06   -4.67586e+06   -4.08640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13197e+02   -2.10898e+02   -4.41330e+01    5.48255e-06

           Step           Time
       33650000    67300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19817e+04    6.08057e+04    4.11105e+04    3.68517e+03   -9.58317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80797e+04    3.76964e+05    9.54056e+05   -5.81685e+04   -7.31180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08572e+04   -5.86201e+06    1.18359e+06   -4.67842e+06   -4.08629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13194e+02   -2.11160e+02    7.30979e+01    5.41284e-06

           Step           Time
       33655000    67310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13701e+04    5.99301e+04    4.07554e+04    3.69026e+03   -9.66540e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82727e+04    3.78943e+05    9.47765e+05   -5.81114e+04   -7.30348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09604e+04   -5.85957e+06    1.18207e+06   -4.67751e+06   -4.08637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12789e+02   -2.10746e+02    4.92470e+00    5.43030e-06

           Step           Time
       33660000    67320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17126e+04    6.03662e+04    4.07365e+04    3.67107e+03   -9.64493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83244e+04    3.77454e+05    9.44367e+05   -5.81587e+04   -7.30199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09257e+04   -5.86224e+06    1.18489e+06   -4.67735e+06   -4.08621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13536e+02   -2.11089e+02   -3.59739e+01    5.52298e-06

           Step           Time
       33665000    67330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15637e+04    6.00122e+04    4.10893e+04    3.75219e+03   -9.59289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84215e+04    3.78026e+05    9.52876e+05   -5.81382e+04   -7.31364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10953e+04   -5.86453e+06    1.18433e+06   -4.68021e+06   -4.08612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13387e+02   -2.10940e+02    6.27966e+01    5.38830e-06

           Step           Time
       33670000    67340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17609e+04    6.08504e+04    4.10429e+04    3.54658e+03   -9.60245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79668e+04    3.77781e+05    9.47735e+05   -5.82663e+04   -7.30832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12928e+04   -5.86422e+06    1.18445e+06   -4.67977e+06   -4.08604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.11869e+02    1.03430e-01    5.44872e-06

Writing checkpoint, step 33672800 at Thu Sep 12 03:20:33 2024


           Step           Time
       33675000    67350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17208e+04    6.06756e+04    4.12214e+04    3.72295e+03   -9.65592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80598e+04    3.78003e+05    9.47582e+05   -5.81400e+04   -7.30362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13193e+04   -5.85911e+06    1.18144e+06   -4.67768e+06   -4.08598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12623e+02   -2.10953e+02   -3.21981e+01    5.43076e-06

           Step           Time
       33680000    67360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16674e+04    6.02002e+04    4.11007e+04    3.57265e+03   -9.43933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82882e+04    3.78283e+05    9.50026e+05   -5.82253e+04   -7.30801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09058e+04   -5.86163e+06    1.18422e+06   -4.67741e+06   -4.08594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.11572e+02    4.90764e+01    5.42167e-06

           Step           Time
       33685000    67370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16259e+04    6.03421e+04    4.13714e+04    3.67029e+03   -9.66126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81490e+04    3.78628e+05    9.46543e+05   -5.81670e+04   -7.30290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14393e+04   -5.85896e+06    1.18331e+06   -4.67564e+06   -4.08585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.11149e+02   -4.25104e+00    5.40711e-06

           Step           Time
       33690000    67380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18847e+04    6.04367e+04    4.11937e+04    3.59986e+03   -9.64824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80253e+04    3.77979e+05    9.46667e+05   -5.81234e+04   -7.30157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09310e+04   -5.85862e+06    1.18234e+06   -4.67629e+06   -4.08575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12861e+02   -2.10833e+02    1.35030e-01    5.42037e-06

           Step           Time
       33695000    67390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21255e+04    6.02364e+04    4.07338e+04    3.69552e+03   -9.53248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80667e+04    3.78158e+05    9.48176e+05   -5.81327e+04   -7.30407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12278e+04   -5.85932e+06    1.18562e+06   -4.67370e+06   -4.08571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13730e+02   -2.10900e+02   -3.02106e+01    5.34238e-06

           Step           Time
       33700000    67400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17627e+04    6.02816e+04    4.12836e+04    3.55784e+03   -9.63197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81607e+04    3.77281e+05    9.49568e+05   -5.81894e+04   -7.30428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08894e+04   -5.85932e+06    1.17932e+06   -4.68000e+06   -4.08560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12064e+02   -2.11312e+02    3.27513e+01    5.48113e-06

           Step           Time
       33705000    67410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17513e+04    5.99947e+04    4.08194e+04    3.77177e+03   -9.59424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81518e+04    3.78228e+05    9.45099e+05   -5.80516e+04   -7.30018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08472e+04   -5.85917e+06    1.18321e+06   -4.67595e+06   -4.08564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.10313e+02   -7.43650e+01    5.44403e-06

           Step           Time
       33710000    67420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16494e+04    5.99565e+04    4.13972e+04    3.77020e+03   -9.72717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84131e+04    3.79391e+05    9.48062e+05   -5.82192e+04   -7.30438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07831e+04   -5.85890e+06    1.18410e+06   -4.67480e+06   -4.08546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13328e+02   -2.11528e+02    5.09343e+01    5.47897e-06

           Step           Time
       33715000    67430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19469e+04    6.01748e+04    4.10034e+04    3.59866e+03   -9.74520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83709e+04    3.77250e+05    9.47105e+05   -5.81694e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10320e+04   -5.86283e+06    1.18613e+06   -4.67670e+06   -4.08544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13865e+02   -2.11167e+02   -1.50568e+01    5.46564e-06

           Step           Time
       33720000    67440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19283e+04    5.99738e+04    4.12156e+04    3.60811e+03   -9.60806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82863e+04    3.78022e+05    9.45894e+05   -5.81514e+04   -7.29958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13427e+04   -5.85707e+06    1.18261e+06   -4.67446e+06   -4.08534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12933e+02   -2.11036e+02   -4.60934e+00    5.38748e-06

           Step           Time
       33725000    67450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21262e+04    5.95490e+04    4.12926e+04    3.75401e+03   -9.85056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83080e+04    3.77660e+05    9.46844e+05   -5.82450e+04   -7.30799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06302e+04   -5.86592e+06    1.18182e+06   -4.68410e+06   -4.08526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12726e+02   -2.11715e+02   -1.75128e+01    5.44876e-06

           Step           Time
       33730000    67460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15625e+04    5.98530e+04    4.12791e+04    3.70380e+03   -9.76912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85883e+04    3.78603e+05    9.41756e+05   -5.81631e+04   -7.29942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12012e+04   -5.86080e+06    1.18377e+06   -4.67703e+06   -4.08521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.11121e+02   -5.54101e+00    5.43850e-06

           Step           Time
       33735000    67470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10100e+04    6.09599e+04    4.09195e+04    3.67009e+03   -9.60341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82628e+04    3.78439e+05    9.47486e+05   -5.82678e+04   -7.31130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08488e+04   -5.86757e+06    1.18418e+06   -4.68339e+06   -4.08507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.11881e+02    1.76520e+01    5.41164e-06

           Step           Time
       33740000    67480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16245e+04    6.06925e+04    4.09648e+04    3.84275e+03   -9.66448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82477e+04    3.78354e+05    9.49108e+05   -5.81273e+04   -7.30136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12100e+04   -5.85511e+06    1.18586e+06   -4.66925e+06   -4.08500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13794e+02   -2.10861e+02    7.25499e+01    5.48622e-06

           Step           Time
       33745000    67490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18722e+04    5.99107e+04    4.13616e+04    3.59377e+03   -9.56168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83224e+04    3.77493e+05    9.44675e+05   -5.81734e+04   -7.29895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11223e+04   -5.85833e+06    1.17822e+06   -4.68012e+06   -4.08491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11771e+02   -2.11195e+02   -4.66918e+01    5.39565e-06

           Step           Time
       33750000    67500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19276e+04    6.02796e+04    4.11042e+04    3.73311e+03   -9.58983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83909e+04    3.78251e+05    9.48319e+05   -5.81428e+04   -7.30372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11365e+04   -5.85831e+06    1.17976e+06   -4.67855e+06   -4.08476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12178e+02   -2.10973e+02    3.46054e+01    5.46460e-06

           Step           Time
       33755000    67510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20202e+04    5.93227e+04    4.12264e+04    3.59869e+03   -9.51831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81827e+04    3.78087e+05    9.44903e+05   -5.80949e+04   -7.30226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11739e+04   -5.86136e+06    1.17943e+06   -4.68193e+06   -4.08477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12091e+02   -2.10627e+02   -3.14445e+01    5.41120e-06

           Step           Time
       33760000    67520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16989e+04    5.98880e+04    4.14738e+04    3.49921e+03   -9.69885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83296e+04    3.78364e+05    9.47836e+05   -5.81465e+04   -7.30666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11110e+04   -5.86231e+06    1.18279e+06   -4.67952e+06   -4.08470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12980e+02   -2.11000e+02    1.26881e+01    5.44860e-06

           Step           Time
       33765000    67530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15035e+04    6.08313e+04    4.12196e+04    3.64875e+03   -9.66961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84066e+04    3.77484e+05    9.50606e+05   -5.81675e+04   -7.31052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10549e+04   -5.86360e+06    1.18305e+06   -4.68055e+06   -4.08459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.11152e+02    5.89068e+01    5.47383e-06

           Step           Time
       33770000    67540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15946e+04    6.06772e+04    4.12007e+04    3.69693e+03   -9.79727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80393e+04    3.78026e+05    9.54031e+05   -5.81622e+04   -7.31245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10267e+04   -5.86211e+06    1.18057e+06   -4.68154e+06   -4.08454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.11114e+02    7.73970e+01    5.34730e-06

           Step           Time
       33775000    67550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11272e+04    6.02011e+04    4.10650e+04    3.61170e+03   -9.62823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83246e+04    3.78865e+05    9.45242e+05   -5.81650e+04   -7.30115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09529e+04   -5.85955e+06    1.18601e+06   -4.67354e+06   -4.08453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13834e+02   -2.11134e+02    2.13643e+01    5.41928e-06

           Step           Time
       33780000    67560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12878e+04    6.05098e+04    4.07200e+04    3.61988e+03   -9.58560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83734e+04    3.77146e+05    9.49040e+05   -5.81671e+04   -7.30394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10167e+04   -5.85998e+06    1.18138e+06   -4.67859e+06   -4.08439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12609e+02   -2.11150e+02    8.24166e+01    5.33884e-06

           Step           Time
       33785000    67570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12042e+04    6.01914e+04    4.10284e+04    3.57268e+03   -9.55806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83046e+04    3.78242e+05    9.46510e+05   -5.81230e+04   -7.30281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09679e+04   -5.86047e+06    1.18557e+06   -4.67490e+06   -4.08439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13717e+02   -2.10830e+02    1.83116e+01    5.45589e-06

           Step           Time
       33790000    67580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19369e+04    6.08873e+04    4.09865e+04    3.71736e+03   -9.58531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82065e+04    3.76770e+05    9.46861e+05   -5.81183e+04   -7.29982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11837e+04   -5.85698e+06    1.18323e+06   -4.67374e+06   -4.08415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.10796e+02   -2.43951e+01    5.44491e-06

           Step           Time
       33795000    67590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14538e+04    5.98433e+04    4.11485e+04    3.69385e+03   -9.49253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83091e+04    3.78817e+05    9.46984e+05   -5.81634e+04   -7.30588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09730e+04   -5.86231e+06    1.18400e+06   -4.67831e+06   -4.08423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13302e+02   -2.11123e+02   -2.58916e+01    5.46005e-06

           Step           Time
       33800000    67600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15527e+04    6.06045e+04    4.13764e+04    3.66521e+03   -9.64162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79230e+04    3.77409e+05    9.49840e+05   -5.81509e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11961e+04   -5.85925e+06    1.18297e+06   -4.67628e+06   -4.08408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13028e+02   -2.11032e+02    2.65226e+01    5.36724e-06

           Step           Time
       33805000    67610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14888e+04    6.03087e+04    4.10271e+04    3.61183e+03   -9.66206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82342e+04    3.78619e+05    9.47499e+05   -5.81203e+04   -7.30546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14720e+04   -5.86098e+06    1.18357e+06   -4.67741e+06   -4.08402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.10810e+02   -3.02051e+00    5.49261e-06

           Step           Time
       33810000    67620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16197e+04    6.01021e+04    4.08378e+04    3.70025e+03   -9.61656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83367e+04    3.79520e+05    9.50602e+05   -5.81635e+04   -7.30973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09334e+04   -5.86186e+06    1.18598e+06   -4.67588e+06   -4.08394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13824e+02   -2.11124e+02    6.44301e+01    5.44657e-06

           Step           Time
       33815000    67630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16515e+04    6.07016e+04    4.11182e+04    3.59091e+03   -9.67022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80187e+04    3.78061e+05    9.48209e+05   -5.81019e+04   -7.30725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11373e+04   -5.86254e+06    1.18130e+06   -4.68123e+06   -4.08381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12588e+02   -2.10677e+02   -2.42299e+01    5.42367e-06

           Step           Time
       33820000    67640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18321e+04    6.02807e+04    4.11761e+04    3.74601e+03   -9.61689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82820e+04    3.77861e+05    9.47784e+05   -5.81516e+04   -7.30660e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09936e+04   -5.86242e+06    1.18439e+06   -4.67802e+06   -4.08380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13406e+02   -2.11038e+02    1.79859e+01    5.37297e-06

           Step           Time
       33825000    67650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18156e+04    5.95067e+04    4.11423e+04    3.79512e+03   -9.62425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84546e+04    3.78437e+05    9.50737e+05   -5.81016e+04   -7.30834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13926e+04   -5.86079e+06    1.17974e+06   -4.68105e+06   -4.08363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12174e+02   -2.10675e+02    3.25171e+01    5.50195e-06

           Step           Time
       33830000    67660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16179e+04    6.03919e+04    4.09208e+04    3.69580e+03   -9.67503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81605e+04    3.77666e+05    9.49148e+05   -5.82305e+04   -7.30177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09911e+04   -5.85709e+06    1.18443e+06   -4.67266e+06   -4.08373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13415e+02   -2.11610e+02    4.82577e+01    5.40414e-06

           Step           Time
       33835000    67670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12308e+04    6.08616e+04    4.12682e+04    3.67347e+03   -9.68162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82493e+04    3.77179e+05    9.44579e+05   -5.80976e+04   -7.29397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12304e+04   -5.85348e+06    1.18309e+06   -4.67038e+06   -4.08363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.10646e+02    1.11637e+01    5.40121e-06

           Step           Time
       33840000    67680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15383e+04    5.97268e+04    4.13825e+04    3.60047e+03   -9.63867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82737e+04    3.77879e+05    9.44581e+05   -5.81092e+04   -7.30036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12838e+04   -5.85984e+06    1.18297e+06   -4.67688e+06   -4.08366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13028e+02   -2.10730e+02   -4.17573e+00    5.53746e-06

Writing checkpoint, step 33841400 at Thu Sep 12 03:35:34 2024


           Step           Time
       33845000    67690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17311e+04    5.99604e+04    4.11209e+04    3.79008e+03   -9.63497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83336e+04    3.77901e+05    9.43870e+05   -5.81357e+04   -7.30337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13103e+04   -5.86312e+06    1.18355e+06   -4.67957e+06   -4.08353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.10922e+02   -5.00094e+01    5.48989e-06

           Step           Time
       33850000    67700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17938e+04    6.05839e+04    4.08507e+04    3.60615e+03   -9.64909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81577e+04    3.77503e+05    9.49984e+05   -5.81649e+04   -7.30702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10414e+04   -5.86131e+06    1.18255e+06   -4.67877e+06   -4.08337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.11134e+02    1.41061e+01    5.41451e-06

           Step           Time
       33855000    67710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21248e+04    6.07192e+04    4.13177e+04    3.77702e+03   -9.60776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80776e+04    3.76657e+05    9.47130e+05   -5.82072e+04   -7.30417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08802e+04   -5.86130e+06    1.18282e+06   -4.67848e+06   -4.08333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12989e+02   -2.11441e+02   -7.60310e+00    5.47519e-06

           Step           Time
       33860000    67720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12856e+04    6.03531e+04    4.11565e+04    3.84551e+03   -9.80519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83022e+04    3.77985e+05    9.46205e+05   -5.81087e+04   -7.30465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10043e+04   -5.86243e+06    1.18161e+06   -4.68082e+06   -4.08330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12668e+02   -2.10727e+02   -3.24440e+01    5.42308e-06

           Step           Time
       33865000    67730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17347e+04    6.02370e+04    4.07658e+04    3.69991e+03   -9.47689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81274e+04    3.77644e+05    9.51267e+05   -5.81401e+04   -7.30858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09812e+04   -5.86174e+06    1.18312e+06   -4.67862e+06   -4.08315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.10954e+02    3.12013e+01    5.43687e-06

           Step           Time
       33870000    67740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17102e+04    5.95368e+04    4.11065e+04    3.69483e+03   -9.59147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81882e+04    3.78638e+05    9.50523e+05   -5.82693e+04   -7.30863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12159e+04   -5.86188e+06    1.18420e+06   -4.67767e+06   -4.08312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13355e+02   -2.11892e+02    4.67324e+01    5.42672e-06

           Step           Time
       33875000    67750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17083e+04    6.03871e+04    4.08859e+04    3.63424e+03   -9.57518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82335e+04    3.78410e+05    9.49084e+05   -5.81779e+04   -7.30954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07553e+04   -5.86419e+06    1.18207e+06   -4.68212e+06   -4.08305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12791e+02   -2.11228e+02   -9.21601e+00    5.42747e-06

           Step           Time
       33880000    67760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17715e+04    5.96004e+04    4.10680e+04    3.76024e+03   -9.46885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79822e+04    3.78140e+05    9.47867e+05   -5.81086e+04   -7.30622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11431e+04   -5.86246e+06    1.18247e+06   -4.68000e+06   -4.08301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.10725e+02   -1.42120e+01    5.48150e-06

           Step           Time
       33885000    67770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19825e+04    6.08186e+04    4.09267e+04    3.59167e+03   -9.58908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81413e+04    3.77490e+05    9.49986e+05   -5.81641e+04   -7.30624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08960e+04   -5.86016e+06    1.18265e+06   -4.67751e+06   -4.08287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12944e+02   -2.11128e+02    1.90823e+01    5.47346e-06

           Step           Time
       33890000    67780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19716e+04    6.09548e+04    4.12902e+04    3.77112e+03   -9.56756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84007e+04    3.76863e+05    9.50370e+05   -5.80307e+04   -7.30575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12735e+04   -5.85845e+06    1.18438e+06   -4.67407e+06   -4.08282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13402e+02   -2.10162e+02    1.25771e-01    5.56421e-06

           Step           Time
       33895000    67790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17511e+04    5.98574e+04    4.11967e+04    3.69342e+03   -9.77768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81469e+04    3.77323e+05    9.49709e+05   -5.81878e+04   -7.30578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11275e+04   -5.86094e+06    1.18248e+06   -4.67846e+06   -4.08282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.11300e+02    2.58065e+01    5.47751e-06

           Step           Time
       33900000    67800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16239e+04    5.98677e+04    4.10588e+04    3.72135e+03   -9.82232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83387e+04    3.77977e+05    9.44785e+05   -5.81851e+04   -7.30378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10744e+04   -5.86334e+06    1.18262e+06   -4.68071e+06   -4.08272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12937e+02   -2.11280e+02   -3.61368e+01    5.35868e-06

           Step           Time
       33905000    67810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15088e+04    5.97564e+04    4.08216e+04    3.63957e+03   -9.44973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83642e+04    3.77857e+05    9.40355e+05   -5.80890e+04   -7.29791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10488e+04   -5.86210e+06    1.18035e+06   -4.68175e+06   -4.08268e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12336e+02   -2.10584e+02   -1.22016e+02    5.39668e-06

           Step           Time
       33910000    67820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20339e+04    5.98574e+04    4.09588e+04    3.56814e+03   -9.64098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84432e+04    3.77665e+05    9.52373e+05   -5.82059e+04   -7.31308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09353e+04   -5.86510e+06    1.18705e+06   -4.67805e+06   -4.08266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14107e+02   -2.11431e+02    4.35321e+01    5.52202e-06

           Step           Time
       33915000    67830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17987e+04    5.99991e+04    4.10328e+04    3.52296e+03   -9.65892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81745e+04    3.77976e+05    9.49712e+05   -5.81819e+04   -7.31142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10572e+04   -5.86599e+06    1.18181e+06   -4.68417e+06   -4.08248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12722e+02   -2.11257e+02    2.75572e+00    5.38553e-06

           Step           Time
       33920000    67840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19436e+04    6.03433e+04    4.11683e+04    3.60290e+03   -9.63644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81390e+04    3.77665e+05    9.49048e+05   -5.81002e+04   -7.30443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08032e+04   -5.85945e+06    1.18322e+06   -4.67623e+06   -4.08250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13095e+02   -2.10665e+02    1.50646e+01    5.52432e-06

           Step           Time
       33925000    67850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16236e+04    6.13015e+04    4.08051e+04    3.60470e+03   -9.56617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80988e+04    3.77750e+05    9.44944e+05   -5.81464e+04   -7.30667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10528e+04   -5.86520e+06    1.18281e+06   -4.68239e+06   -4.08239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12985e+02   -2.11000e+02   -4.30453e+01    5.33928e-06

           Step           Time
       33930000    67860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20190e+04    6.04056e+04    4.08831e+04    3.80199e+03   -9.80989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83006e+04    3.78805e+05    9.50006e+05   -5.81565e+04   -7.30585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10782e+04   -5.85852e+06    1.18581e+06   -4.67271e+06   -4.08235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13780e+02   -2.11073e+02    2.78124e+01    5.40490e-06

           Step           Time
       33935000    67870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17483e+04    5.94069e+04    4.10949e+04    3.77384e+03   -9.71633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83737e+04    3.77976e+05    9.47799e+05   -5.82246e+04   -7.30649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10604e+04   -5.86320e+06    1.18347e+06   -4.67972e+06   -4.08225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.11567e+02    5.32117e+00    5.45899e-06

           Step           Time
       33940000    67880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15133e+04    5.95675e+04    4.11516e+04    3.64456e+03   -9.50418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83162e+04    3.77783e+05    9.43209e+05   -5.81397e+04   -7.30121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14779e+04   -5.86219e+06    1.17826e+06   -4.68393e+06   -4.08222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11783e+02   -2.10951e+02   -7.30301e+01    5.48645e-06

           Step           Time
       33945000    67890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20194e+04    5.99124e+04    4.08029e+04    3.64028e+03   -9.45612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81600e+04    3.77979e+05    9.53041e+05   -5.81521e+04   -7.31299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10310e+04   -5.86401e+06    1.18190e+06   -4.68211e+06   -4.08213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12746e+02   -2.11041e+02    4.83115e+01    5.38551e-06

           Step           Time
       33950000    67900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13221e+04    6.06092e+04    4.08937e+04    3.70536e+03   -9.59973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83130e+04    3.78204e+05    9.48290e+05   -5.81422e+04   -7.30058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11841e+04   -5.85580e+06    1.18338e+06   -4.67242e+06   -4.08202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.10969e+02    5.62430e+01    5.44180e-06

           Step           Time
       33955000    67910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16294e+04    6.00128e+04    4.07535e+04    3.64347e+03   -9.55611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80308e+04    3.78901e+05    9.46183e+05   -5.82045e+04   -7.30460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13357e+04   -5.86187e+06    1.18239e+06   -4.67949e+06   -4.08205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.11421e+02   -1.23035e+01    5.40244e-06

           Step           Time
       33960000    67920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13611e+04    6.03626e+04    4.09367e+04    3.68554e+03   -9.49914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79979e+04    3.78165e+05    9.48865e+05   -5.80917e+04   -7.30108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12167e+04   -5.85608e+06    1.18219e+06   -4.67389e+06   -4.08196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.10603e+02    3.26399e+01    5.40503e-06

           Step           Time
       33965000    67930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17181e+04    5.99910e+04    4.10100e+04    3.56998e+03   -9.49285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82419e+04    3.78549e+05    9.45891e+05   -5.80715e+04   -7.29703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12249e+04   -5.85440e+06    1.17861e+06   -4.67579e+06   -4.08179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11876e+02   -2.10457e+02   -2.30122e+01    5.31201e-06

           Step           Time
       33970000    67940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14989e+04    6.04587e+04    4.11469e+04    3.80366e+03   -9.54459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83539e+04    3.77463e+05    9.47593e+05   -5.82435e+04   -7.30233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10448e+04   -5.85876e+06    1.17969e+06   -4.67907e+06   -4.08174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12160e+02   -2.11704e+02    6.74094e+00    5.49631e-06

           Step           Time
       33975000    67950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15439e+04    5.91224e+04    4.14755e+04    3.65991e+03   -9.73172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84032e+04    3.79046e+05    9.51194e+05   -5.81718e+04   -7.30825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11972e+04   -5.86051e+06    1.18245e+06   -4.67806e+06   -4.08169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12892e+02   -2.11184e+02    4.97179e+01    5.43653e-06

           Step           Time
       33980000    67960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14105e+04    6.08832e+04    4.09283e+04    3.83144e+03   -9.76567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83358e+04    3.77759e+05    9.49872e+05   -5.81684e+04   -7.31019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11832e+04   -5.86392e+06    1.18302e+06   -4.68090e+06   -4.08158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13041e+02   -2.11159e+02    3.58187e+01    5.40879e-06

           Step           Time
       33985000    67970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16595e+04    6.05266e+04    4.08183e+04    3.67033e+03   -9.52682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80873e+04    3.77957e+05    9.47299e+05   -5.81254e+04   -7.30418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11526e+04   -5.86067e+06    1.18629e+06   -4.67438e+06   -4.08156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13907e+02   -2.10847e+02   -1.73526e+01    5.39805e-06

           Step           Time
       33990000    67980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17648e+04    6.06632e+04    4.11672e+04    3.64932e+03   -9.49890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84714e+04    3.77290e+05    9.48669e+05   -5.80685e+04   -7.30201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12822e+04   -5.85662e+06    1.18256e+06   -4.67406e+06   -4.08144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.10435e+02    2.65506e+01    5.43427e-06

           Step           Time
       33995000    67990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19010e+04    6.04250e+04    4.11604e+04    3.72205e+03   -9.64863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83835e+04    3.77510e+05    9.48362e+05   -5.81313e+04   -7.30428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10482e+04   -5.85954e+06    1.18279e+06   -4.67675e+06   -4.08140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.10890e+02    1.74133e+01    5.49148e-06

           Step           Time
       34000000    68000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15381e+04    6.06883e+04    4.12048e+04    3.61504e+03   -9.61931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84116e+04    3.77576e+05    9.51062e+05   -5.81403e+04   -7.30831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13058e+04   -5.86067e+06    1.18415e+06   -4.67653e+06   -4.08124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13340e+02   -2.10956e+02    2.94269e+01    5.40555e-06

           Step           Time
       34005000    68010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15649e+04    6.02651e+04    4.08143e+04    3.77184e+03   -9.58215e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82684e+04    3.77399e+05    9.51004e+05   -5.81705e+04   -7.30665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11491e+04   -5.86017e+06    1.18150e+06   -4.67867e+06   -4.08121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12639e+02   -2.11174e+02    4.57205e+01    5.35676e-06

           Step           Time
       34010000    68020.00000

Writing checkpoint, step 34010000 at Thu Sep 12 03:50:34 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15012e+04    6.02013e+04    4.12958e+04    3.63179e+03   -9.62371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81873e+04    3.77682e+05    9.45896e+05   -5.81503e+04   -7.30042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08912e+04   -5.85891e+06    1.18085e+06   -4.67805e+06   -4.08111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12469e+02   -2.11028e+02    9.47261e+00    5.46574e-06

           Step           Time
       34015000    68030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16911e+04    5.97112e+04    4.12866e+04    3.59122e+03   -9.59035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83438e+04    3.77871e+05    9.42335e+05   -5.80410e+04   -7.29682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13343e+04   -5.85829e+06    1.18088e+06   -4.67741e+06   -4.08106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12476e+02   -2.10236e+02   -6.84517e+01    5.35073e-06

           Step           Time
       34020000    68040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12587e+04    6.06506e+04    4.12859e+04    3.69969e+03   -9.69870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84998e+04    3.77185e+05    9.47196e+05   -5.82310e+04   -7.30269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11653e+04   -5.85968e+06    1.17966e+06   -4.68002e+06   -4.08090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12152e+02   -2.11613e+02    3.10533e+01    5.48795e-06

           Step           Time
       34025000    68050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16818e+04    6.03209e+04    4.10966e+04    3.56707e+03   -9.62514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82965e+04    3.77451e+05    9.46493e+05   -5.81644e+04   -7.30198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13661e+04   -5.85949e+06    1.18017e+06   -4.67933e+06   -4.08083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12287e+02   -2.11130e+02   -1.35394e+01    5.50055e-06

           Step           Time
       34030000    68060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18245e+04    5.97571e+04    4.09770e+04    3.52395e+03   -9.63230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83583e+04    3.77272e+05    9.45251e+05   -5.80947e+04   -7.30285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09093e+04   -5.86270e+06    1.17954e+06   -4.68316e+06   -4.08088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12120e+02   -2.10625e+02   -4.76766e+01    5.47544e-06

           Step           Time
       34035000    68070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21535e+04    6.01403e+04    4.11219e+04    3.69175e+03   -9.56812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82842e+04    3.77156e+05    9.51246e+05   -5.81089e+04   -7.31114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10759e+04   -5.86395e+06    1.18582e+06   -4.67813e+06   -4.08070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13783e+02   -2.10728e+02   -3.80729e+01    5.37361e-06

           Step           Time
       34040000    68080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18775e+04    6.06067e+04    4.12358e+04    3.70157e+03   -9.89813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83481e+04    3.77518e+05    9.46705e+05   -5.81044e+04   -7.29959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13954e+04   -5.85621e+06    1.18674e+06   -4.66946e+06   -4.08067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14027e+02   -2.10695e+02   -1.07354e+01    5.38180e-06

           Step           Time
       34045000    68090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14925e+04    6.03143e+04    4.07095e+04    3.55765e+03   -9.63635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85717e+04    3.77769e+05    9.49723e+05   -5.81728e+04   -7.30623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08377e+04   -5.86106e+06    1.18251e+06   -4.67855e+06   -4.08054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12908e+02   -2.11191e+02    3.98375e+01    5.39077e-06

           Step           Time
       34050000    68100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15372e+04    5.98210e+04    4.10217e+04    3.72289e+03   -9.60666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83420e+04    3.77849e+05    9.51076e+05   -5.82002e+04   -7.31146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08687e+04   -5.86503e+06    1.17969e+06   -4.68534e+06   -4.08044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12161e+02   -2.11390e+02    2.77367e+01    5.43594e-06

           Step           Time
       34055000    68110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18890e+04    6.04153e+04    4.08504e+04    3.64443e+03   -9.57000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81018e+04    3.77319e+05    9.50154e+05   -5.81630e+04   -7.30663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09279e+04   -5.86106e+06    1.18109e+06   -4.67998e+06   -4.08035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12531e+02   -2.11120e+02    6.38858e+00    5.41593e-06

           Step           Time
       34060000    68120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14648e+04    5.97398e+04    4.07881e+04    3.94191e+03   -9.58250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81995e+04    3.77679e+05    9.45132e+05   -5.81558e+04   -7.30377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12836e+04   -5.86328e+06    1.18173e+06   -4.68155e+06   -4.08036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12701e+02   -2.11067e+02   -2.28053e+01    5.39404e-06

           Step           Time
       34065000    68130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14088e+04    6.07424e+04    4.14929e+04    3.62613e+03   -9.69589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83461e+04    3.77443e+05    9.45241e+05   -5.81661e+04   -7.29822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09572e+04   -5.85682e+06    1.18381e+06   -4.67301e+06   -4.08021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.11142e+02    1.67915e+01    5.50081e-06

           Step           Time
       34070000    68140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14918e+04    6.00404e+04    4.11018e+04    3.62324e+03   -9.71694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80844e+04    3.78489e+05    9.45815e+05   -5.81349e+04   -7.30357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11193e+04   -5.86166e+06    1.18388e+06   -4.67778e+06   -4.08014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13269e+02   -2.10917e+02   -7.36841e+00    5.43191e-06

           Step           Time
       34075000    68150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16106e+04    6.08891e+04    4.10972e+04    3.72454e+03   -9.70306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81297e+04    3.78046e+05    9.45992e+05   -5.81277e+04   -7.30411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13428e+04   -5.86110e+06    1.18374e+06   -4.67736e+06   -4.08002e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13233e+02   -2.10864e+02   -1.13140e+01    5.37864e-06

           Step           Time
       34080000    68160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16755e+04    5.95804e+04    4.12845e+04    3.76692e+03   -9.58950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82603e+04    3.78189e+05    9.46846e+05   -5.81773e+04   -7.30514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05978e+04   -5.86271e+06    1.18432e+06   -4.67840e+06   -4.08005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13385e+02   -2.11224e+02   -1.30105e+01    5.44193e-06

           Step           Time
       34085000    68170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15332e+04    6.05355e+04    4.10169e+04    3.64200e+03   -9.66966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83126e+04    3.78473e+05    9.42591e+05   -5.81280e+04   -7.29345e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09380e+04   -5.85420e+06    1.18319e+06   -4.67101e+06   -4.07994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.10866e+02   -1.70528e+01    5.44214e-06

           Step           Time
       34090000    68180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21954e+04    5.99231e+04    4.11408e+04    3.91030e+03   -9.76244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80914e+04    3.77845e+05    9.50139e+05   -5.81601e+04   -7.30520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11148e+04   -5.85876e+06    1.18347e+06   -4.67529e+06   -4.07978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.11099e+02    2.41885e+01    5.32203e-06

           Step           Time
       34095000    68190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15614e+04    6.06676e+04    4.09623e+04    3.57783e+03   -9.56904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80819e+04    3.77780e+05    9.49120e+05   -5.81788e+04   -7.30391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11681e+04   -5.85874e+06    1.18225e+06   -4.67648e+06   -4.07975e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.11235e+02    2.91408e+01    5.46282e-06

           Step           Time
       34100000    68200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15343e+04    5.94592e+04    4.09904e+04    3.81414e+03   -9.70438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82193e+04    3.77469e+05    9.49053e+05   -5.81817e+04   -7.31162e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09233e+04   -5.86804e+06    1.18336e+06   -4.68468e+06   -4.07971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13133e+02   -2.11256e+02   -3.95481e+01    5.44483e-06

           Step           Time
       34105000    68210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14798e+04    5.91562e+04    4.07678e+04    3.65399e+03   -9.60581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83864e+04    3.77830e+05    9.44424e+05   -5.80934e+04   -7.30156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12575e+04   -5.86231e+06    1.18380e+06   -4.67851e+06   -4.07968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13247e+02   -2.10615e+02   -3.43616e+01    5.49257e-06

           Step           Time
       34110000    68220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17885e+04    5.97441e+04    4.12840e+04    3.64157e+03   -9.64504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81857e+04    3.78160e+05    9.43426e+05   -5.81359e+04   -7.29950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11628e+04   -5.85989e+06    1.18328e+06   -4.67661e+06   -4.07956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.10924e+02   -3.28561e+01    5.50332e-06

           Step           Time
       34115000    68230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14758e+04    6.03017e+04    4.09537e+04    3.65162e+03   -9.56129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82768e+04    3.78082e+05    9.42401e+05   -5.80952e+04   -7.30239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10380e+04   -5.86387e+06    1.18385e+06   -4.68002e+06   -4.07953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13260e+02   -2.10629e+02   -6.81925e+01    5.49513e-06

           Step           Time
       34120000    68240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17915e+04    6.04181e+04    4.07318e+04    3.57953e+03   -9.70321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83326e+04    3.78127e+05    9.43443e+05   -5.81138e+04   -7.29853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10806e+04   -5.85885e+06    1.18490e+06   -4.67394e+06   -4.07941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13540e+02   -2.10763e+02   -5.66468e+00    5.40055e-06

           Step           Time
       34125000    68250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12041e+04    5.99381e+04    4.06649e+04    3.62736e+03   -9.57646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81266e+04    3.78370e+05    9.48860e+05   -5.81972e+04   -7.30868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10938e+04   -5.86456e+06    1.18200e+06   -4.68257e+06   -4.07942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12771e+02   -2.11368e+02    6.50500e+00    5.29770e-06

           Step           Time
       34130000    68260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15120e+04    6.03241e+04    4.11701e+04    3.83006e+03   -9.71912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81425e+04    3.78327e+05    9.46464e+05   -5.82067e+04   -7.30595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11537e+04   -5.86295e+06    1.18150e+06   -4.68145e+06   -4.07919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12640e+02   -2.11437e+02   -2.26730e+01    5.41805e-06

           Step           Time
       34135000    68270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14902e+04    6.07359e+04    4.11850e+04    3.61324e+03   -9.55623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82232e+04    3.77184e+05    9.51602e+05   -5.81498e+04   -7.31079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08342e+04   -5.86363e+06    1.18093e+06   -4.68271e+06   -4.07912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12488e+02   -2.11024e+02    1.80967e+01    5.40826e-06

           Step           Time
       34140000    68280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16895e+04    6.02483e+04    4.09666e+04    3.58111e+03   -9.65542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81724e+04    3.78068e+05    9.46375e+05   -5.81324e+04   -7.30327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12537e+04   -5.86071e+06    1.18399e+06   -4.67671e+06   -4.07917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.10898e+02   -1.94491e+01    5.44612e-06

           Step           Time
       34145000    68290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14333e+04    6.00931e+04    4.12053e+04    3.68057e+03   -9.63326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82944e+04    3.78112e+05    9.50892e+05   -5.81250e+04   -7.30545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10940e+04   -5.85840e+06    1.18289e+06   -4.67551e+06   -4.07909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.10845e+02    2.17371e+01    5.40796e-06

           Step           Time
       34150000    68300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15911e+04    5.99890e+04    4.11495e+04    3.84184e+03   -9.60039e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81461e+04    3.78346e+05    9.47923e+05   -5.81975e+04   -7.30683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.04827e+04   -5.86316e+06    1.18327e+06   -4.67989e+06   -4.07906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13109e+02   -2.11371e+02    2.38931e+01    5.50786e-06

           Step           Time
       34155000    68310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17279e+04    6.06484e+04    4.10947e+04    3.65263e+03   -9.57249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81298e+04    3.77032e+05    9.45176e+05   -5.81137e+04   -7.29905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10599e+04   -5.85822e+06    1.18495e+06   -4.67327e+06   -4.07894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13552e+02   -2.10763e+02   -3.14310e-01    5.49008e-06

           Step           Time
       34160000    68320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13954e+04    6.00486e+04    4.13809e+04    3.90226e+03   -9.79787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81595e+04    3.78262e+05    9.47034e+05   -5.81831e+04   -7.30065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11817e+04   -5.85727e+06    1.18349e+06   -4.67378e+06   -4.07891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.11266e+02    9.33794e+00    5.53983e-06

           Step           Time
       34165000    68330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17069e+04    5.97622e+04    4.09842e+04    3.72909e+03   -9.49479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81564e+04    3.77220e+05    9.49349e+05   -5.81697e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10635e+04   -5.86250e+06    1.18436e+06   -4.67814e+06   -4.07884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13396e+02   -2.11169e+02    1.17357e+01    5.42667e-06

           Step           Time
       34170000    68340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19906e+04    6.01005e+04    4.09693e+04    3.56195e+03   -9.60673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82864e+04    3.78093e+05    9.47024e+05   -5.81425e+04   -7.29920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10406e+04   -5.85589e+06    1.18343e+06   -4.67245e+06   -4.07868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.10972e+02   -5.48031e+00    5.49106e-06

           Step           Time
       34175000    68350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13429e+04    5.97638e+04    4.10877e+04    3.71788e+03   -9.46443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83400e+04    3.78337e+05    9.46108e+05   -5.80970e+04   -7.30054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14784e+04   -5.85793e+06    1.18220e+06   -4.67573e+06   -4.07868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12825e+02   -2.10642e+02    9.11788e+00    5.37118e-06

Writing checkpoint, step 34178600 at Thu Sep 12 04:05:34 2024


           Step           Time
       34180000    68360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18373e+04    6.00883e+04    4.09284e+04    3.64959e+03   -9.61607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82209e+04    3.78509e+05    9.47817e+05   -5.81693e+04   -7.30301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10201e+04   -5.85872e+06    1.18344e+06   -4.67528e+06   -4.07856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.11166e+02   -3.77918e+00    5.38558e-06

           Step           Time
       34185000    68370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17424e+04    6.01290e+04    4.10070e+04    3.55487e+03   -9.47284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82569e+04    3.76856e+05    9.49312e+05   -5.82269e+04   -7.30893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10558e+04   -5.86472e+06    1.18258e+06   -4.68214e+06   -4.07857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.11584e+02    1.62547e+01    5.47723e-06

           Step           Time
       34190000    68380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21645e+04    6.04696e+04    4.09865e+04    3.63804e+03   -9.81298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82507e+04    3.77024e+05    9.47663e+05   -5.81132e+04   -7.30146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13207e+04   -5.85787e+06    1.18460e+06   -4.67327e+06   -4.07843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13461e+02   -2.10759e+02    1.78831e+01    5.40375e-06

           Step           Time
       34195000    68390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18443e+04    5.96645e+04    4.10636e+04    3.66104e+03   -9.69499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80670e+04    3.77709e+05    9.49083e+05   -5.80912e+04   -7.30348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12155e+04   -5.85896e+06    1.18279e+06   -4.67618e+06   -4.07834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12980e+02   -2.10600e+02    4.45521e-01    5.35996e-06

           Step           Time
       34200000    68400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17387e+04    6.02582e+04    4.09438e+04    3.85429e+03   -9.53477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83200e+04    3.78320e+05    9.48602e+05   -5.81889e+04   -7.30542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08776e+04   -5.86023e+06    1.18101e+06   -4.67922e+06   -4.07826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.11308e+02    4.58625e+01    5.39972e-06

           Step           Time
       34205000    68410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20065e+04    6.05055e+04    4.10444e+04    3.67013e+03   -9.55421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82172e+04    3.77466e+05    9.47505e+05   -5.81291e+04   -7.30251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14500e+04   -5.85832e+06    1.18440e+06   -4.67392e+06   -4.07817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13408e+02   -2.10875e+02   -7.79174e+00    5.34504e-06

           Step           Time
       34210000    68420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17601e+04    5.97107e+04    4.13946e+04    3.66698e+03   -9.68258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83435e+04    3.78221e+05    9.49624e+05   -5.81635e+04   -7.30633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08846e+04   -5.86057e+06    1.18274e+06   -4.67783e+06   -4.07812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12967e+02   -2.11124e+02    2.66071e+01    5.40866e-06

           Step           Time
       34215000    68430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17728e+04    6.00166e+04    4.08936e+04    3.67432e+03   -9.48550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83191e+04    3.77624e+05    9.53635e+05   -5.81833e+04   -7.31367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11542e+04   -5.86425e+06    1.18255e+06   -4.68170e+06   -4.07805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.11267e+02    4.24208e+01    5.46159e-06

           Step           Time
       34220000    68440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17814e+04    5.96792e+04    4.09735e+04    3.66905e+03   -9.57609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83821e+04    3.78177e+05    9.45185e+05   -5.81154e+04   -7.29970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11974e+04   -5.85835e+06    1.18089e+06   -4.67746e+06   -4.07801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12477e+02   -2.10775e+02   -1.17978e+01    5.49155e-06

           Step           Time
       34225000    68450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14396e+04    6.01110e+04    4.11415e+04    3.73900e+03   -9.62742e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80722e+04    3.78200e+05    9.48365e+05   -5.81098e+04   -7.30622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08637e+04   -5.86203e+06    1.18309e+06   -4.67894e+06   -4.07793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.10735e+02   -5.55020e+00    5.37385e-06

           Step           Time
       34230000    68460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11563e+04    5.99453e+04    4.11200e+04    3.77691e+03   -9.44666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82430e+04    3.78481e+05    9.46952e+05   -5.80930e+04   -7.30398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12944e+04   -5.86055e+06    1.18403e+06   -4.67653e+06   -4.07786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13308e+02   -2.10613e+02   -9.33686e+00    5.39492e-06

           Step           Time
       34235000    68470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13486e+04    5.99842e+04    4.08803e+04    3.75787e+03   -9.59096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84444e+04    3.78014e+05    9.42631e+05   -5.81331e+04   -7.30438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12946e+04   -5.86575e+06    1.18237e+06   -4.68338e+06   -4.07777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.10904e+02   -2.59618e+01    5.37241e-06

           Step           Time
       34240000    68480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18435e+04    5.94993e+04    4.10802e+04    3.53364e+03   -9.44542e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83867e+04    3.78293e+05    9.48777e+05   -5.81314e+04   -7.30845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09388e+04   -5.86367e+06    1.18448e+06   -4.67919e+06   -4.07778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13429e+02   -2.10891e+02   -1.91787e+01    5.43630e-06

           Step           Time
       34245000    68490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15675e+04    6.03896e+04    4.09994e+04    3.69062e+03   -9.64258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79869e+04    3.77860e+05    9.48645e+05   -5.81568e+04   -7.30251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09895e+04   -5.85818e+06    1.18330e+06   -4.67488e+06   -4.07767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13115e+02   -2.11075e+02    1.27312e+01    5.49869e-06

           Step           Time
       34250000    68500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13056e+04    6.00060e+04    4.07738e+04    3.67251e+03   -9.79399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84899e+04    3.78410e+05    9.47770e+05   -5.81897e+04   -7.30742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09602e+04   -5.86402e+06    1.18343e+06   -4.68059e+06   -4.07760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13149e+02   -2.11313e+02    2.67811e+00    5.38669e-06

           Step           Time
       34255000    68510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15416e+04    5.99125e+04    4.08436e+04    3.60689e+03   -9.67583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82782e+04    3.77863e+05    9.43998e+05   -5.81034e+04   -7.30175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11859e+04   -5.86230e+06    1.18248e+06   -4.67983e+06   -4.07751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.10688e+02   -5.67508e+01    5.38005e-06

           Step           Time
       34260000    68520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21823e+04    6.01790e+04    4.10329e+04    3.72068e+03   -9.62071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81864e+04    3.77211e+05    9.41098e+05   -5.80745e+04   -7.29324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12730e+04   -5.85605e+06    1.18629e+06   -4.66976e+06   -4.07737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13906e+02   -2.10479e+02   -6.77419e+01    5.48903e-06

           Step           Time
       34265000    68530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19931e+04    5.98789e+04    4.08901e+04    3.60000e+03   -9.67071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80379e+04    3.77819e+05    9.47671e+05   -5.81334e+04   -7.30373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11314e+04   -5.86052e+06    1.18259e+06   -4.67793e+06   -4.07732e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12928e+02   -2.10906e+02   -9.59864e+00    5.48270e-06

           Step           Time
       34270000    68540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16177e+04    6.00384e+04    4.07932e+04    3.67451e+03   -9.43915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81706e+04    3.77577e+05    9.44986e+05   -5.80996e+04   -7.29994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08191e+04   -5.85980e+06    1.18394e+06   -4.67586e+06   -4.07730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13285e+02   -2.10660e+02   -4.34669e+01    5.52963e-06

           Step           Time
       34275000    68550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17634e+04    6.01891e+04    4.12139e+04    3.81366e+03   -9.65042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82472e+04    3.77113e+05    9.46403e+05   -5.80685e+04   -7.30523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08410e+04   -5.86336e+06    1.18414e+06   -4.67922e+06   -4.07727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13338e+02   -2.10436e+02   -5.56843e+01    5.46423e-06

           Step           Time
       34280000    68560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20411e+04    5.98184e+04    4.08052e+04    3.60700e+03   -9.59827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81543e+04    3.77410e+05    9.48237e+05   -5.81577e+04   -7.30509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08450e+04   -5.86193e+06    1.18165e+06   -4.68028e+06   -4.07719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.11082e+02   -1.59907e+01    5.43274e-06

           Step           Time
       34285000    68570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12449e+04    6.07772e+04    4.09066e+04    3.69993e+03   -9.74124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85217e+04    3.77828e+05    9.44865e+05   -5.80942e+04   -7.29862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10337e+04   -5.85758e+06    1.18325e+06   -4.67433e+06   -4.07705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.10622e+02    1.14288e+01    5.44748e-06

           Step           Time
       34290000    68580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15760e+04    5.92934e+04    4.11420e+04    3.66432e+03   -9.65748e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83561e+04    3.78550e+05    9.48150e+05   -5.81507e+04   -7.30691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08446e+04   -5.86314e+06    1.18645e+06   -4.67669e+06   -4.07704e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13950e+02   -2.11031e+02    1.91507e+01    5.42571e-06

           Step           Time
       34295000    68590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14162e+04    5.99754e+04    4.08005e+04    3.65118e+03   -9.65588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82423e+04    3.77681e+05    9.48514e+05   -5.82267e+04   -7.31044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07441e+04   -5.86730e+06    1.18232e+06   -4.68498e+06   -4.07696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12858e+02   -2.11582e+02    6.51086e-01    5.49247e-06

           Step           Time
       34300000    68600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15276e+04    6.04108e+04    4.06414e+04    3.68788e+03   -9.48271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82230e+04    3.77050e+05    9.49845e+05   -5.81289e+04   -7.30671e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10471e+04   -5.86188e+06    1.18316e+06   -4.67873e+06   -4.07685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13078e+02   -2.10872e+02    4.21327e+01    5.54461e-06

           Step           Time
       34305000    68610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18630e+04    6.04695e+04    4.11274e+04    3.69072e+03   -9.79950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83622e+04    3.77408e+05    9.52399e+05   -5.81296e+04   -7.30931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12291e+04   -5.86069e+06    1.18155e+06   -4.67914e+06   -4.07672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12652e+02   -2.10878e+02    7.48800e+01    5.38450e-06

           Step           Time
       34310000    68620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18710e+04    6.00615e+04    4.11538e+04    3.60968e+03   -9.69275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81437e+04    3.77321e+05    9.46663e+05   -5.81255e+04   -7.30278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10899e+04   -5.86069e+06    1.18441e+06   -4.67627e+06   -4.07667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13411e+02   -2.10848e+02   -2.50616e+00    5.56136e-06

           Step           Time
       34315000    68630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17306e+04    5.98730e+04    4.10436e+04    3.59926e+03   -9.62778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81363e+04    3.76836e+05    9.45005e+05   -5.81521e+04   -7.30125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11608e+04   -5.86165e+06    1.18438e+06   -4.67727e+06   -4.07666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.11041e+02   -3.20148e+01    5.44789e-06

           Step           Time
       34320000    68640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20440e+04    6.02186e+04    4.11375e+04    3.76401e+03   -9.68178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82125e+04    3.77639e+05    9.51124e+05   -5.81103e+04   -7.30720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10135e+04   -5.85984e+06    1.18280e+06   -4.67704e+06   -4.07654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.10738e+02    1.20924e+01    5.49961e-06

           Step           Time
       34325000    68650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15576e+04    5.98115e+04    4.12609e+04    3.78639e+03   -9.47549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83143e+04    3.76923e+05    9.48769e+05   -5.81801e+04   -7.30787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09222e+04   -5.86418e+06    1.18128e+06   -4.68291e+06   -4.07641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12581e+02   -2.11244e+02    2.23087e+01    5.38934e-06

           Step           Time
       34330000    68660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15761e+04    5.98772e+04    4.09955e+04    3.79224e+03   -9.71045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83174e+04    3.78101e+05    9.42774e+05   -5.81769e+04   -7.29958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10034e+04   -5.86103e+06    1.18703e+06   -4.67400e+06   -4.07637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14103e+02   -2.11221e+02   -2.20057e+01    5.54142e-06

           Step           Time
       34335000    68670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14866e+04    6.05973e+04    4.09411e+04    3.54372e+03   -9.50932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83717e+04    3.78205e+05    9.48909e+05   -5.81073e+04   -7.30338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12547e+04   -5.85769e+06    1.18382e+06   -4.67387e+06   -4.07631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.10716e+02    4.70105e+01    5.47415e-06

           Step           Time
       34340000    68680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19405e+04    5.94363e+04    4.13931e+04    3.69497e+03   -9.67842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82279e+04    3.78088e+05    9.50636e+05   -5.82524e+04   -7.30867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09047e+04   -5.86228e+06    1.18271e+06   -4.67957e+06   -4.07627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.11769e+02    3.51633e+01    5.45810e-06

           Step           Time
       34345000    68690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10245e+04    6.04226e+04    4.08747e+04    3.65089e+03   -9.61710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83678e+04    3.78810e+05    9.48235e+05   -5.80792e+04   -7.30610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13800e+04   -5.86103e+06    1.18330e+06   -4.67773e+06   -4.07618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13117e+02   -2.10513e+02    5.09477e+01    5.43677e-06

Writing checkpoint, step 34347200 at Thu Sep 12 04:20:34 2024


           Step           Time
       34350000    68700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13558e+04    6.05946e+04    4.12254e+04    3.73803e+03   -9.68733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79916e+04    3.77832e+05    9.46938e+05   -5.82009e+04   -7.30582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12592e+04   -5.86278e+06    1.18196e+06   -4.68082e+06   -4.07606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12762e+02   -2.11395e+02   -3.05934e+01    5.41191e-06

           Step           Time
       34355000    68710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16088e+04    5.98800e+04    4.11967e+04    3.79592e+03   -9.45893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84304e+04    3.77666e+05    9.49080e+05   -5.81723e+04   -7.30587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12224e+04   -5.86062e+06    1.18201e+06   -4.67861e+06   -4.07602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12775e+02   -2.11187e+02    7.92719e+01    5.46087e-06

           Step           Time
       34360000    68720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17632e+04    6.07048e+04    4.12493e+04    3.67159e+03   -9.58135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80843e+04    3.78074e+05    9.45651e+05   -5.81280e+04   -7.29678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12494e+04   -5.85404e+06    1.18489e+06   -4.66915e+06   -4.07596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13537e+02   -2.10867e+02   -8.42928e+00    5.48608e-06

           Step           Time
       34365000    68730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18297e+04    5.98569e+04    4.10731e+04    3.58411e+03   -9.69264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83204e+04    3.78053e+05    9.47797e+05   -5.81760e+04   -7.30657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10222e+04   -5.86290e+06    1.18359e+06   -4.67931e+06   -4.07585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13192e+02   -2.11214e+02    4.62723e+00    5.35036e-06

           Step           Time
       34370000    68740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19737e+04    6.00062e+04    4.11360e+04    3.76197e+03   -9.68490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82589e+04    3.77086e+05    9.43492e+05   -5.81933e+04   -7.29866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10946e+04   -5.85973e+06    1.18203e+06   -4.67770e+06   -4.07571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12779e+02   -2.11340e+02   -1.87683e+01    5.35104e-06

           Step           Time
       34375000    68750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17385e+04    5.95824e+04    4.13101e+04    3.73263e+03   -9.82138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81691e+04    3.78497e+05    9.48386e+05   -5.81101e+04   -7.30488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10555e+04   -5.86034e+06    1.18085e+06   -4.67949e+06   -4.07566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.10737e+02    1.70343e+00    5.45964e-06

           Step           Time
       34380000    68760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18350e+04    6.01947e+04    4.13681e+04    3.53128e+03   -9.52539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82324e+04    3.77743e+05    9.45579e+05   -5.81071e+04   -7.30371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07543e+04   -5.86210e+06    1.18560e+06   -4.67651e+06   -4.07568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13724e+02   -2.10715e+02   -4.02669e+01    5.40696e-06

           Step           Time
       34385000    68770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17386e+04    5.96436e+04    4.11896e+04    3.65001e+03   -9.63991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83010e+04    3.78577e+05    9.43630e+05   -5.81851e+04   -7.29778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08889e+04   -5.85799e+06    1.18199e+06   -4.67600e+06   -4.07560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.11280e+02   -4.74314e+01    5.45698e-06

           Step           Time
       34390000    68780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14979e+04    5.99379e+04    4.11405e+04    3.64513e+03   -9.72337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83727e+04    3.78965e+05    9.51797e+05   -5.82316e+04   -7.31204e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11473e+04   -5.86349e+06    1.18401e+06   -4.67948e+06   -4.07552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13304e+02   -2.11618e+02    5.27290e+01    5.39793e-06

           Step           Time
       34395000    68790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19403e+04    5.99524e+04    4.08539e+04    3.72251e+03   -9.58807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81509e+04    3.78375e+05    9.44924e+05   -5.81120e+04   -7.30134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08979e+04   -5.86022e+06    1.18425e+06   -4.67597e+06   -4.07542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.10750e+02   -5.59029e+01    5.49509e-06

           Step           Time
       34400000    68800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17288e+04    6.10318e+04    4.08927e+04    3.62774e+03   -9.57995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79967e+04    3.77882e+05    9.47406e+05   -5.81599e+04   -7.30409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12815e+04   -5.85999e+06    1.18346e+06   -4.67653e+06   -4.07531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.11097e+02   -1.34861e+01    5.56340e-06

           Step           Time
       34405000    68810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15241e+04    6.09381e+04    4.07738e+04    3.64437e+03   -9.45522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81211e+04    3.78100e+05    9.50159e+05   -5.82065e+04   -7.30803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09485e+04   -5.86149e+06    1.18041e+06   -4.68108e+06   -4.07526e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12351e+02   -2.11436e+02    2.98170e+01    5.42222e-06

           Step           Time
       34410000    68820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15234e+04    6.05223e+04    4.05667e+04    3.83212e+03   -9.61065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83437e+04    3.79004e+05    9.48587e+05   -5.81379e+04   -7.31142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07003e+04   -5.86609e+06    1.18344e+06   -4.68264e+06   -4.07515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13154e+02   -2.10938e+02    2.56751e+01    5.44910e-06

           Step           Time
       34415000    68830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11968e+04    6.00215e+04    4.07424e+04    3.49518e+03   -9.39343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81279e+04    3.78267e+05    9.50879e+05   -5.81565e+04   -7.31066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13195e+04   -5.86416e+06    1.18275e+06   -4.68140e+06   -4.07514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.11073e+02    4.36325e+01    5.40137e-06

           Step           Time
       34420000    68840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13244e+04    5.94915e+04    4.11169e+04    3.60542e+03   -9.42700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82738e+04    3.78808e+05    9.43466e+05   -5.81713e+04   -7.30388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07559e+04   -5.86464e+06    1.18115e+06   -4.68349e+06   -4.07511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12546e+02   -2.11181e+02   -6.08083e+01    5.43737e-06

           Step           Time
       34425000    68850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18423e+04    6.00318e+04    4.08645e+04    3.64363e+03   -9.63374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80514e+04    3.77977e+05    9.42424e+05   -5.81785e+04   -7.29542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11128e+04   -5.85729e+06    1.18620e+06   -4.67109e+06   -4.07509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13883e+02   -2.11233e+02   -5.71728e+01    5.51620e-06

           Step           Time
       34430000    68860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17389e+04    6.03525e+04    4.11447e+04    3.77949e+03   -9.47108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81292e+04    3.78347e+05    9.45653e+05   -5.81326e+04   -7.30429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11384e+04   -5.86161e+06    1.18378e+06   -4.67783e+06   -4.07485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13244e+02   -2.10900e+02   -3.53048e+01    5.44128e-06

           Step           Time
       34435000    68870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16238e+04    6.00140e+04    4.07628e+04    3.65947e+03   -9.56897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82884e+04    3.77853e+05    9.47345e+05   -5.80866e+04   -7.30206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11594e+04   -5.85901e+06    1.18496e+06   -4.67405e+06   -4.07484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13555e+02   -2.10566e+02    9.84761e+00    5.39721e-06

           Step           Time
       34440000    68880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17291e+04    6.02685e+04    4.10099e+04    3.61619e+03   -9.34219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83011e+04    3.77519e+05    9.52465e+05   -5.82114e+04   -7.31029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14193e+04   -5.86152e+06    1.18113e+06   -4.68039e+06   -4.07477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12541e+02   -2.11471e+02    8.28323e+01    5.42237e-06

           Step           Time
       34445000    68890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16514e+04    5.98087e+04    4.09988e+04    3.70550e+03   -9.40645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81909e+04    3.78814e+05    9.44776e+05   -5.81651e+04   -7.30176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10191e+04   -5.86037e+06    1.18241e+06   -4.67795e+06   -4.07474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12881e+02   -2.11135e+02   -5.23904e+01    5.43693e-06

           Step           Time
       34450000    68900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17733e+04    6.04769e+04    4.07637e+04    3.72973e+03   -9.51080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82083e+04    3.78413e+05    9.51870e+05   -5.82106e+04   -7.30899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11668e+04   -5.86031e+06    1.18515e+06   -4.67516e+06   -4.07464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13605e+02   -2.11465e+02    4.72978e+01    5.44006e-06

           Step           Time
       34455000    68910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16407e+04    6.02643e+04    4.09388e+04    3.67593e+03   -9.47260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81260e+04    3.78770e+05    9.46472e+05   -5.81847e+04   -7.30636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10149e+04   -5.86311e+06    1.18506e+06   -4.67805e+06   -4.07461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13583e+02   -2.11278e+02    3.67719e+00    5.44551e-06

           Step           Time
       34460000    68920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15132e+04    6.02369e+04    4.10359e+04    3.61020e+03   -9.75125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83338e+04    3.78674e+05    9.47647e+05   -5.81070e+04   -7.30617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13393e+04   -5.86164e+06    1.18537e+06   -4.67627e+06   -4.07454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13662e+02   -2.10714e+02   -6.98095e+00    5.42575e-06

           Step           Time
       34465000    68930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21338e+04    6.00307e+04    4.09483e+04    3.69326e+03   -9.86877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80124e+04    3.78419e+05    9.47086e+05   -5.81597e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14352e+04   -5.86159e+06    1.18528e+06   -4.67631e+06   -4.07440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13640e+02   -2.11096e+02   -4.20590e+01    5.39335e-06

           Step           Time
       34470000    68940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15678e+04    5.97036e+04    4.09814e+04    3.65769e+03   -9.72534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81890e+04    3.78926e+05    9.49741e+05   -5.82032e+04   -7.31094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11494e+04   -5.86495e+06    1.18487e+06   -4.68009e+06   -4.07438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13531e+02   -2.11412e+02    3.75843e+01    5.50416e-06

           Step           Time
       34475000    68950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11436e+04    5.95758e+04    4.11925e+04    3.80741e+03   -9.55886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83398e+04    3.78943e+05    9.48819e+05   -5.82740e+04   -7.31151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08714e+04   -5.86665e+06    1.17967e+06   -4.68698e+06   -4.07426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12155e+02   -2.11926e+02    5.14036e+01    5.49184e-06

           Step           Time
       34480000    68960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16865e+04    5.98780e+04    4.09377e+04    3.73702e+03   -9.58247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84094e+04    3.78729e+05    9.44781e+05   -5.81703e+04   -7.30448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08542e+04   -5.86322e+06    1.18377e+06   -4.67945e+06   -4.07423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13242e+02   -2.11173e+02   -2.64177e+01    5.44201e-06

           Step           Time
       34485000    68970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12622e+04    6.00828e+04    4.11511e+04    3.59793e+03   -9.78161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83041e+04    3.78838e+05    9.45668e+05   -5.80968e+04   -7.29699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13333e+04   -5.85463e+06    1.18313e+06   -4.67151e+06   -4.07414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.10640e+02    3.62381e+00    5.42568e-06

           Step           Time
       34490000    68980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17638e+04    6.12705e+04    4.06757e+04    3.49232e+03   -9.63678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85228e+04    3.78171e+05    9.48222e+05   -5.81518e+04   -7.30464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09946e+04   -5.85931e+06    1.18487e+06   -4.67445e+06   -4.07398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13531e+02   -2.11039e+02    3.98183e+01    5.48890e-06

           Step           Time
       34495000    68990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20283e+04    5.99108e+04    4.10495e+04    3.70833e+03   -9.65068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81302e+04    3.78402e+05    9.47050e+05   -5.81244e+04   -7.30515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10081e+04   -5.86164e+06    1.18522e+06   -4.67642e+06   -4.07395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13624e+02   -2.10840e+02   -3.26546e+01    5.37886e-06

           Step           Time
       34500000    69000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18336e+04    6.04644e+04    4.10941e+04    3.64834e+03   -9.55597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82819e+04    3.78499e+05    9.47929e+05   -5.81224e+04   -7.30352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11312e+04   -5.85832e+06    1.18125e+06   -4.67706e+06   -4.07383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12575e+02   -2.10826e+02   -4.92148e+00    5.44855e-06

           Step           Time
       34505000    69010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14413e+04    6.00987e+04    4.09039e+04    3.86548e+03   -9.61336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81674e+04    3.78824e+05    9.45223e+05   -5.80969e+04   -7.30406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11148e+04   -5.86213e+06    1.18138e+06   -4.68076e+06   -4.07386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.10641e+02   -5.91711e+01    5.38205e-06

           Step           Time
       34510000    69020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14511e+04    5.99632e+04    4.07390e+04    3.61771e+03   -9.64641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83546e+04    3.79439e+05    9.46540e+05   -5.81318e+04   -7.30911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08884e+04   -5.86590e+06    1.18244e+06   -4.68346e+06   -4.07379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.10894e+02   -2.19174e+01    5.35884e-06

           Step           Time
       34515000    69030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20121e+04    5.94518e+04    4.10031e+04    3.71768e+03   -9.60305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82076e+04    3.78485e+05    9.51498e+05   -5.81927e+04   -7.31719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07556e+04   -5.86986e+06    1.18347e+06   -4.68638e+06   -4.07366e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.11335e+02   -1.20992e+01    5.36496e-06

Writing checkpoint, step 34515800 at Thu Sep 12 04:35:34 2024


           Step           Time
       34520000    69040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16806e+04    6.06263e+04    4.09995e+04    3.51696e+03   -9.43297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79717e+04    3.78159e+05    9.50782e+05   -5.81360e+04   -7.30986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09488e+04   -5.86275e+06    1.18366e+06   -4.67909e+06   -4.07360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13210e+02   -2.10925e+02    6.55284e+00    5.41019e-06

           Step           Time
       34525000    69050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16916e+04    5.98777e+04    4.09637e+04    3.54435e+03   -9.71517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81264e+04    3.78713e+05    9.44731e+05   -5.81599e+04   -7.30255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09666e+04   -5.86181e+06    1.18187e+06   -4.67994e+06   -4.07353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.11097e+02   -3.09595e+01    5.41702e-06

           Step           Time
       34530000    69060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14458e+04    5.98539e+04    4.12482e+04    3.59084e+03   -9.70731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82817e+04    3.79653e+05    9.44024e+05   -5.81556e+04   -7.30030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11872e+04   -5.85888e+06    1.18323e+06   -4.67564e+06   -4.07341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13099e+02   -2.11067e+02   -2.58667e+00    5.49571e-06

           Step           Time
       34535000    69070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19662e+04    6.00364e+04    4.11334e+04    3.75058e+03   -9.67504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81155e+04    3.79360e+05    9.46350e+05   -5.81766e+04   -7.30655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09998e+04   -5.86269e+06    1.18158e+06   -4.68111e+06   -4.07336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.11218e+02   -3.48036e+01    5.48189e-06

           Step           Time
       34540000    69080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16581e+04    5.98337e+04    4.09604e+04    3.43272e+03   -9.54518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82233e+04    3.78944e+05    9.45606e+05   -5.81554e+04   -7.30679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11128e+04   -5.86471e+06    1.18136e+06   -4.68335e+06   -4.07331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.11065e+02   -3.76067e+01    5.47346e-06

           Step           Time
       34545000    69090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16734e+04    6.04664e+04    4.10122e+04    3.79853e+03   -9.67042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81523e+04    3.78690e+05    9.44123e+05   -5.81831e+04   -7.29842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13980e+04   -5.85696e+06    1.18166e+06   -4.67530e+06   -4.07314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12682e+02   -2.11265e+02   -8.14893e+00    5.43128e-06

           Step           Time
       34550000    69100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13950e+04    6.03398e+04    4.08360e+04    3.44308e+03   -9.59627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84171e+04    3.78940e+05    9.46716e+05   -5.81254e+04   -7.30734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11309e+04   -5.86384e+06    1.18203e+06   -4.68181e+06   -4.07304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12780e+02   -2.10847e+02   -1.86397e+01    5.47793e-06

           Step           Time
       34555000    69110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17477e+04    6.00732e+04    4.09992e+04    3.67087e+03   -9.57012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81552e+04    3.78257e+05    9.46560e+05   -5.81865e+04   -7.30482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11062e+04   -5.86201e+06    1.18362e+06   -4.67839e+06   -4.07308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.11290e+02   -4.22220e+01    5.42138e-06

           Step           Time
       34560000    69120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11894e+04    6.03560e+04    4.10629e+04    3.56415e+03   -9.64754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83712e+04    3.78497e+05    9.49250e+05   -5.81608e+04   -7.30648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12424e+04   -5.86076e+06    1.17770e+06   -4.68306e+06   -4.07293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11635e+02   -2.11104e+02    4.38226e+01    5.46099e-06

           Step           Time
       34565000    69130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15494e+04    6.01763e+04    4.10121e+04    3.67541e+03   -9.65288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81684e+04    3.79583e+05    9.48060e+05   -5.81399e+04   -7.30127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12705e+04   -5.85557e+06    1.18168e+06   -4.67388e+06   -4.07289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12688e+02   -2.10953e+02    2.87610e+01    5.41700e-06

           Step           Time
       34570000    69140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14909e+04    6.00707e+04    4.08564e+04    3.53318e+03   -9.67441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81884e+04    3.78336e+05    9.48027e+05   -5.81692e+04   -7.30722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10717e+04   -5.86349e+06    1.18127e+06   -4.68222e+06   -4.07291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12579e+02   -2.11165e+02    1.48469e+01    5.30322e-06

           Step           Time
       34575000    69150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14271e+04    6.13933e+04    4.10443e+04    3.67805e+03   -9.41070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83056e+04    3.77716e+05    9.45380e+05   -5.81457e+04   -7.30105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09061e+04   -5.85875e+06    1.18440e+06   -4.67435e+06   -4.07274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13408e+02   -2.10995e+02    2.90102e+00    5.38067e-06

           Step           Time
       34580000    69160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22232e+04    6.00732e+04    4.07974e+04    3.81375e+03   -9.66844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82487e+04    3.79320e+05    9.49313e+05   -5.81059e+04   -7.30355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12692e+04   -5.85627e+06    1.18427e+06   -4.67200e+06   -4.07263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13372e+02   -2.10706e+02    3.85576e+01    5.29942e-06

           Step           Time
       34585000    69170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16384e+04    6.08711e+04    4.09467e+04    3.68804e+03   -9.79828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81775e+04    3.78832e+05    9.38911e+05   -5.81680e+04   -7.28744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12304e+04   -5.85111e+06    1.18136e+06   -4.66975e+06   -4.07257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.11156e+02   -4.88776e+01    5.49776e-06

           Step           Time
       34590000    69180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23090e+04    6.01736e+04    4.08841e+04    3.72402e+03   -9.65117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81285e+04    3.78648e+05    9.48981e+05   -5.81839e+04   -7.30508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13607e+04   -5.85870e+06    1.18771e+06   -4.67099e+06   -4.07251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14283e+02   -2.11272e+02    4.60905e+01    5.40971e-06

           Step           Time
       34595000    69190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17422e+04    6.07781e+04    4.11411e+04    3.72114e+03   -9.49456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82917e+04    3.78275e+05    9.46232e+05   -5.81415e+04   -7.30588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11792e+04   -5.86216e+06    1.18645e+06   -4.67570e+06   -4.07239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13951e+02   -2.10964e+02   -7.26558e+00    5.39673e-06

           Step           Time
       34600000    69200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22647e+04    6.02971e+04    4.07771e+04    3.64293e+03   -9.76507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79742e+04    3.78475e+05    9.47243e+05   -5.81421e+04   -7.30427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10043e+04   -5.86050e+06    1.18361e+06   -4.67689e+06   -4.07237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13198e+02   -2.10969e+02   -4.51612e+00    5.35466e-06

           Step           Time
       34605000    69210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14012e+04    5.99181e+04    4.10976e+04    3.58361e+03   -9.60166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82185e+04    3.78358e+05    9.43335e+05   -5.80667e+04   -7.30028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09652e+04   -5.86107e+06    1.18325e+06   -4.67782e+06   -4.07237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.10422e+02   -5.11910e+01    5.33129e-06

           Step           Time
       34610000    69220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17766e+04    6.08168e+04    4.07253e+04    3.79355e+03   -9.88176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81262e+04    3.78037e+05    9.43756e+05   -5.81283e+04   -7.29870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09362e+04   -5.85875e+06    1.18521e+06   -4.67354e+06   -4.07221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13622e+02   -2.10868e+02   -4.67823e+01    5.37807e-06

           Step           Time
       34615000    69230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16948e+04    5.99932e+04    4.08614e+04    3.69781e+03   -9.57428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82718e+04    3.78901e+05    9.49472e+05   -5.81838e+04   -7.30949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10659e+04   -5.86329e+06    1.18354e+06   -4.67975e+06   -4.07200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13180e+02   -2.11271e+02    6.69462e+01    5.35359e-06

           Step           Time
       34620000    69240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14348e+04    6.05939e+04    4.13024e+04    3.62325e+03   -9.76360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82876e+04    3.78785e+05    9.45116e+05   -5.81370e+04   -7.30242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13386e+04   -5.85984e+06    1.18582e+06   -4.67402e+06   -4.07202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13783e+02   -2.10932e+02   -3.42324e+00    5.36485e-06

           Step           Time
       34625000    69250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14504e+04    6.03200e+04    4.12217e+04    3.88583e+03   -9.64260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82679e+04    3.78719e+05    9.46112e+05   -5.81364e+04   -7.30330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10358e+04   -5.86007e+06    1.18606e+06   -4.67401e+06   -4.07189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13847e+02   -2.10927e+02   -1.43587e+01    5.44028e-06

           Step           Time
       34630000    69260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17886e+04    5.97270e+04    4.10804e+04    3.60074e+03   -9.82353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80706e+04    3.78799e+05    9.47089e+05   -5.82108e+04   -7.30545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08367e+04   -5.86250e+06    1.18502e+06   -4.67747e+06   -4.07186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13572e+02   -2.11467e+02    1.44035e+01    5.39958e-06

           Step           Time
       34635000    69270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17228e+04    6.04201e+04    4.09597e+04    3.57128e+03   -9.56857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80389e+04    3.78295e+05    9.47352e+05   -5.81582e+04   -7.30578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10847e+04   -5.86206e+06    1.18154e+06   -4.68052e+06   -4.07168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12650e+02   -2.11085e+02   -3.12488e+01    5.41430e-06

           Step           Time
       34640000    69280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19658e+04    5.96371e+04    4.08411e+04    3.57047e+03   -9.55874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83422e+04    3.78916e+05    9.48756e+05   -5.80941e+04   -7.30504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12729e+04   -5.85939e+06    1.18379e+06   -4.67561e+06   -4.07167e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13245e+02   -2.10621e+02    2.65508e+00    5.41294e-06

           Step           Time
       34645000    69290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14545e+04    5.98513e+04    4.11121e+04    3.74863e+03   -9.58965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84073e+04    3.78633e+05    9.49348e+05   -5.82154e+04   -7.30969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09903e+04   -5.86395e+06    1.18070e+06   -4.68325e+06   -4.07157e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12427e+02   -2.11500e+02    1.82480e+01    5.49919e-06

           Step           Time
       34650000    69300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14634e+04    6.01608e+04    4.11727e+04    3.87865e+03   -9.55223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83867e+04    3.78278e+05    9.46643e+05   -5.81371e+04   -7.30423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09449e+04   -5.86100e+06    1.18406e+06   -4.67693e+06   -4.07156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13318e+02   -2.10932e+02    6.68311e+00    5.40299e-06

           Step           Time
       34655000    69310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21065e+04    6.05872e+04    4.11041e+04    3.74909e+03   -9.56448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82238e+04    3.78918e+05    9.48994e+05   -5.81697e+04   -7.30577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12056e+04   -5.85862e+06    1.18452e+06   -4.67410e+06   -4.07136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13439e+02   -2.11168e+02    2.81006e+01    5.42800e-06

           Step           Time
       34660000    69320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18138e+04    5.96234e+04    4.14431e+04    3.65366e+03   -9.64733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80577e+04    3.78786e+05    9.48229e+05   -5.81807e+04   -7.30661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11789e+04   -5.86165e+06    1.18296e+06   -4.67869e+06   -4.07148e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13027e+02   -2.11248e+02    6.93789e-01    5.52055e-06

           Step           Time
       34665000    69330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13649e+04    6.04198e+04    4.12982e+04    3.78871e+03   -9.68829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81735e+04    3.77872e+05    9.49060e+05   -5.81084e+04   -7.30797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07114e+04   -5.86308e+06    1.18256e+06   -4.68052e+06   -4.07131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.10724e+02    1.70844e+00    5.44172e-06

           Step           Time
       34670000    69340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17392e+04    6.01708e+04    4.09077e+04    3.60340e+03   -9.60482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79529e+04    3.79404e+05    9.43111e+05   -5.81456e+04   -7.29925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12281e+04   -5.85888e+06    1.18288e+06   -4.67600e+06   -4.07121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.10994e+02   -6.43888e+01    5.42706e-06

           Step           Time
       34675000    69350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16215e+04    6.01447e+04    4.10380e+04    3.63432e+03   -9.67083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81919e+04    3.79043e+05    9.45012e+05   -5.81120e+04   -7.30438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09893e+04   -5.86249e+06    1.18137e+06   -4.68112e+06   -4.07113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12605e+02   -2.10750e+02   -5.75206e+01    5.49581e-06

           Step           Time
       34680000    69360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18357e+04    6.05031e+04    4.10888e+04    3.65671e+03   -9.59235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79914e+04    3.78287e+05    9.45579e+05   -5.81225e+04   -7.30283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12074e+04   -5.86039e+06    1.18172e+06   -4.67867e+06   -4.07102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.10827e+02   -6.52839e+01    5.49328e-06

Writing checkpoint, step 34684300 at Thu Sep 12 04:50:34 2024


           Step           Time
       34685000    69370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13764e+04    6.02531e+04    4.10091e+04    3.65149e+03   -9.37460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80920e+04    3.78806e+05    9.46801e+05   -5.81891e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10662e+04   -5.86067e+06    1.18000e+06   -4.68067e+06   -4.07100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12243e+02   -2.11309e+02   -1.62776e+01    5.38389e-06

           Step           Time
       34690000    69380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21792e+04    5.99952e+04    4.12303e+04    3.61555e+03   -9.33531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82448e+04    3.78653e+05    9.46076e+05   -5.80655e+04   -7.30024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13106e+04   -5.85634e+06    1.18417e+06   -4.67218e+06   -4.07091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13345e+02   -2.10414e+02   -9.96755e+00    5.46996e-06

           Step           Time
       34695000    69390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18696e+04    6.05616e+04    4.12013e+04    3.80497e+03   -9.73425e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80608e+04    3.78093e+05    9.44145e+05   -5.81508e+04   -7.30260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14137e+04   -5.86134e+06    1.18227e+06   -4.67907e+06   -4.07077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12844e+02   -2.11032e+02   -4.22617e+01    5.43896e-06

           Step           Time
       34700000    69400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14941e+04    5.93809e+04    4.10787e+04    3.79163e+03   -9.63513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81778e+04    3.79509e+05    9.45148e+05   -5.81803e+04   -7.31056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07882e+04   -5.86901e+06    1.18413e+06   -4.68488e+06   -4.07075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13336e+02   -2.11246e+02   -4.65739e+01    5.42131e-06

           Step           Time
       34705000    69410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17814e+04    5.91899e+04    4.10966e+04    3.70901e+03   -9.71592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83576e+04    3.79186e+05    9.49088e+05   -5.81369e+04   -7.30726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07001e+04   -5.86201e+06    1.18010e+06   -4.68191e+06   -4.07067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12268e+02   -2.10931e+02    1.87052e+01    5.33832e-06

           Step           Time
       34710000    69420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15742e+04    6.07679e+04    4.09153e+04    3.58898e+03   -9.60744e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83054e+04    3.78964e+05    9.48011e+05   -5.81368e+04   -7.30759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08163e+04   -5.86239e+06    1.18347e+06   -4.67893e+06   -4.07061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13160e+02   -2.10930e+02    2.87309e+01    5.48016e-06

           Step           Time
       34715000    69430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09752e+04    6.03828e+04    4.10137e+04    3.71103e+03   -9.53928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82851e+04    3.79213e+05    9.48712e+05   -5.81365e+04   -7.30489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09115e+04   -5.85936e+06    1.18264e+06   -4.67672e+06   -4.07051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.10928e+02    3.52399e+01    5.39076e-06

           Step           Time
       34720000    69440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12427e+04    6.04901e+04    4.08999e+04    3.59556e+03   -9.69507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83129e+04    3.79091e+05    9.48386e+05   -5.81542e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10028e+04   -5.86019e+06    1.18156e+06   -4.67863e+06   -4.07043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12654e+02   -2.11056e+02    3.72837e+01    5.40889e-06

           Step           Time
       34725000    69450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18047e+04    6.02505e+04    4.09864e+04    3.61997e+03   -9.63017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80978e+04    3.79440e+05    9.47576e+05   -5.81094e+04   -7.30309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11006e+04   -5.85795e+06    1.18176e+06   -4.67619e+06   -4.07033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12709e+02   -2.10731e+02    6.10697e+00    5.51559e-06

           Step           Time
       34730000    69460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16531e+04    6.03214e+04    4.07548e+04    3.74328e+03   -9.46658e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80503e+04    3.79013e+05    9.51549e+05   -5.81611e+04   -7.31203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12239e+04   -5.86335e+06    1.18432e+06   -4.67904e+06   -4.07028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13386e+02   -2.11106e+02    2.45717e+01    5.46016e-06

           Step           Time
       34735000    69470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16124e+04    5.99539e+04    4.11762e+04    3.68618e+03   -9.45288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81782e+04    3.78797e+05    9.46310e+05   -5.80669e+04   -7.30060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11508e+04   -5.85725e+06    1.18456e+06   -4.67270e+06   -4.07018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13448e+02   -2.10424e+02   -2.09549e+01    5.38035e-06

           Step           Time
       34740000    69480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13184e+04    6.00007e+04    4.11715e+04    3.78904e+03   -9.61261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84383e+04    3.80003e+05    9.47005e+05   -5.81736e+04   -7.30949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07185e+04   -5.86484e+06    1.18408e+06   -4.68076e+06   -4.07008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.11197e+02    1.68799e+00    5.48851e-06

           Step           Time
       34745000    69490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20519e+04    6.04065e+04    4.13007e+04    3.63811e+03   -9.80116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81993e+04    3.79209e+05    9.43350e+05   -5.80903e+04   -7.30078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14384e+04   -5.85907e+06    1.17899e+06   -4.68008e+06   -4.06992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11977e+02   -2.10593e+02   -6.93168e+01    5.41506e-06

           Step           Time
       34750000    69500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16012e+04    5.97726e+04    4.10254e+04    3.67025e+03   -9.72304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81423e+04    3.80101e+05    9.43396e+05   -5.81045e+04   -7.30038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15495e+04   -5.85895e+06    1.18542e+06   -4.67354e+06   -4.06999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13676e+02   -2.10696e+02   -6.62965e+01    5.38806e-06

           Step           Time
       34755000    69510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18279e+04    6.07212e+04    4.07951e+04    3.65320e+03   -9.52034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78829e+04    3.78375e+05    9.46896e+05   -5.81638e+04   -7.30697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12739e+04   -5.86323e+06    1.18269e+06   -4.68054e+06   -4.06990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.11126e+02   -4.26042e+01    5.40731e-06

           Step           Time
       34760000    69520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14294e+04    5.98283e+04    4.08607e+04    3.65522e+03   -9.50482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83438e+04    3.79544e+05    9.51132e+05   -5.81587e+04   -7.31228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12917e+04   -5.86386e+06    1.18239e+06   -4.68147e+06   -4.06984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12876e+02   -2.11089e+02    7.24299e+01    5.41173e-06

           Step           Time
       34765000    69530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15723e+04    6.00644e+04    4.09241e+04    3.77834e+03   -9.71607e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81797e+04    3.79583e+05    9.49894e+05   -5.81695e+04   -7.30522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13040e+04   -5.85781e+06    1.18393e+06   -4.67387e+06   -4.06979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.11167e+02    5.88314e+01    5.39148e-06

           Step           Time
       34770000    69540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19715e+04    6.03079e+04    4.10417e+04    3.73066e+03   -9.52128e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79923e+04    3.79261e+05    9.52092e+05   -5.82663e+04   -7.31350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10708e+04   -5.86382e+06    1.18464e+06   -4.67918e+06   -4.06963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13471e+02   -2.11870e+02    5.76555e+01    5.34385e-06

           Step           Time
       34775000    69550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17326e+04    6.00969e+04    4.09938e+04    3.79600e+03   -9.50293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82173e+04    3.79420e+05    9.48970e+05   -5.81940e+04   -7.30698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10532e+04   -5.86039e+06    1.18328e+06   -4.67712e+06   -4.06959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.11345e+02    4.10605e+01    5.42614e-06

           Step           Time
       34780000    69560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16308e+04    5.94330e+04    4.08588e+04    3.56790e+03   -9.42728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81760e+04    3.79301e+05    9.40623e+05   -5.80786e+04   -7.29936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13712e+04   -5.86190e+06    1.18278e+06   -4.67913e+06   -4.06958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.10508e+02   -1.11239e+02    5.44039e-06

           Step           Time
       34785000    69570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15946e+04    6.00046e+04    4.10239e+04    3.66799e+03   -9.63114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84584e+04    3.79481e+05    9.48445e+05   -5.81956e+04   -7.30814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07736e+04   -5.86252e+06    1.18662e+06   -4.67590e+06   -4.06938e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13994e+02   -2.11356e+02    4.78025e+01    5.37604e-06

           Step           Time
       34790000    69580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09730e+04    6.12554e+04    4.09782e+04    3.65699e+03   -9.79522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81120e+04    3.79405e+05    9.41498e+05   -5.80924e+04   -7.30004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13111e+04   -5.86074e+06    1.18382e+06   -4.67692e+06   -4.06930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13253e+02   -2.10609e+02   -6.34966e+01    5.53598e-06

           Step           Time
       34795000    69590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13950e+04    5.99452e+04    4.13149e+04    3.70016e+03   -9.53598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82393e+04    3.79286e+05    9.49792e+05   -5.81207e+04   -7.30722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10713e+04   -5.86013e+06    1.18331e+06   -4.67682e+06   -4.06926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.10813e+02    3.28835e+01    5.30558e-06

           Step           Time
       34800000    69600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16232e+04    6.00852e+04    4.14171e+04    3.68280e+03   -9.53471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82459e+04    3.79105e+05    9.42939e+05   -5.82156e+04   -7.30362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09562e+04   -5.86331e+06    1.18246e+06   -4.68085e+06   -4.06913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12894e+02   -2.11502e+02   -4.92863e+01    5.37516e-06

           Step           Time
       34805000    69610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19853e+04    6.04987e+04    4.10605e+04    3.61397e+03   -9.58174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82160e+04    3.78675e+05    9.52023e+05   -5.81946e+04   -7.30968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14193e+04   -5.85996e+06    1.18281e+06   -4.67716e+06   -4.06898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.11349e+02    5.26282e+01    5.27708e-06

           Step           Time
       34810000    69620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17402e+04    5.97638e+04    4.08827e+04    3.79203e+03   -9.48631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81403e+04    3.79260e+05    9.45967e+05   -5.82059e+04   -7.30576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10332e+04   -5.86288e+06    1.18099e+06   -4.68188e+06   -4.06898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12506e+02   -2.11431e+02   -4.99535e+01    5.34028e-06

           Step           Time
       34815000    69630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16922e+04    5.97888e+04    4.11593e+04    3.41769e+03   -9.63991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81397e+04    3.79316e+05    9.47042e+05   -5.81889e+04   -7.30846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13307e+04   -5.86440e+06    1.18547e+06   -4.67893e+06   -4.06891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13690e+02   -2.11308e+02   -3.76804e+01    5.41191e-06

           Step           Time
       34820000    69640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14810e+04    5.99597e+04    4.10194e+04    3.78533e+03   -9.38161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82187e+04    3.78901e+05    9.49214e+05   -5.81404e+04   -7.31126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08536e+04   -5.86535e+06    1.18200e+06   -4.68336e+06   -4.06882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12771e+02   -2.10956e+02   -2.79848e+01    5.27567e-06

           Step           Time
       34825000    69650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15963e+04    5.93818e+04    4.09738e+04    3.72821e+03   -9.68900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79745e+04    3.79777e+05    9.46954e+05   -5.81898e+04   -7.30936e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12773e+04   -5.86558e+06    1.18567e+06   -4.67991e+06   -4.06884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13742e+02   -2.11315e+02   -2.25133e+01    5.48294e-06

           Step           Time
       34830000    69660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13487e+04    5.96467e+04    4.10949e+04    3.72294e+03   -9.54129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83554e+04    3.79065e+05    9.53934e+05   -5.82045e+04   -7.31884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11470e+04   -5.86827e+06    1.18405e+06   -4.68422e+06   -4.06867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.11421e+02    7.63359e+01    5.37910e-06

           Step           Time
       34835000    69670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13083e+04    5.93515e+04    4.10727e+04    3.71596e+03   -9.63795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81340e+04    3.79531e+05    9.52824e+05   -5.81419e+04   -7.31464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10587e+04   -5.86543e+06    1.18470e+06   -4.68072e+06   -4.06869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13488e+02   -2.10967e+02    2.20691e+01    5.34453e-06

           Step           Time
       34840000    69680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14025e+04    5.94182e+04    4.11035e+04    3.59027e+03   -9.53692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82091e+04    3.79609e+05    9.46766e+05   -5.81163e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10556e+04   -5.85911e+06    1.17799e+06   -4.68112e+06   -4.06852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11711e+02   -2.10781e+02    7.16945e+00    5.48761e-06

           Step           Time
       34845000    69690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17322e+04    6.00965e+04    4.13291e+04    3.64376e+03   -9.62927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81925e+04    3.78674e+05    9.44079e+05   -5.80369e+04   -7.29875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14115e+04   -5.85725e+06    1.18495e+06   -4.67230e+06   -4.06843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13553e+02   -2.10207e+02   -3.91577e+01    5.40689e-06

           Step           Time
       34850000    69700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14487e+04    6.00589e+04    4.06324e+04    3.69808e+03   -9.51602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80243e+04    3.78171e+05    9.44454e+05   -5.81292e+04   -7.30657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09667e+04   -5.86676e+06    1.18352e+06   -4.68324e+06   -4.06842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13174e+02   -2.10875e+02   -8.62824e+01    5.30652e-06

Writing checkpoint, step 34852800 at Thu Sep 12 05:05:33 2024


           Step           Time
       34855000    69710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16126e+04    5.98191e+04    4.09683e+04    3.57999e+03   -9.53281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82612e+04    3.79447e+05    9.41061e+05   -5.81244e+04   -7.29491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09356e+04   -5.85688e+06    1.18167e+06   -4.67521e+06   -4.06827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12684e+02   -2.10840e+02   -4.99891e+01    5.38108e-06

           Step           Time
       34860000    69720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22623e+04    6.04338e+04    4.08251e+04    3.65957e+03   -9.70845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80346e+04    3.78248e+05    9.48755e+05   -5.81280e+04   -7.30524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12471e+04   -5.85961e+06    1.18016e+06   -4.67945e+06   -4.06814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12286e+02   -2.10866e+02    8.84352e+00    5.41746e-06

           Step           Time
       34865000    69730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17222e+04    6.02957e+04    4.12280e+04    3.65880e+03   -9.57076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81423e+04    3.79226e+05    9.48605e+05   -5.80968e+04   -7.30422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10303e+04   -5.85798e+06    1.18210e+06   -4.67588e+06   -4.06810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.10640e+02    1.57927e+01    5.38284e-06

           Step           Time
       34870000    69740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15848e+04    5.97602e+04    4.06967e+04    3.67439e+03   -9.52997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82412e+04    3.80188e+05    9.53311e+05   -5.82644e+04   -7.31576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12021e+04   -5.86490e+06    1.18320e+06   -4.68170e+06   -4.06800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13089e+02   -2.11856e+02    1.11861e+02    5.37154e-06

           Step           Time
       34875000    69750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19894e+04    5.91543e+04    4.09073e+04    3.66162e+03   -9.56925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80699e+04    3.78839e+05    9.41192e+05   -5.80525e+04   -7.29754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10809e+04   -5.86027e+06    1.18290e+06   -4.67737e+06   -4.06798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.10320e+02   -1.31031e+02    5.44123e-06

           Step           Time
       34880000    69760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18062e+04    5.98185e+04    4.11209e+04    3.71829e+03   -9.44920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84740e+04    3.78485e+05    9.51569e+05   -5.81088e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12993e+04   -5.85670e+06    1.18596e+06   -4.67074e+06   -4.06781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13821e+02   -2.10727e+02    8.22295e+01    5.46263e-06

           Step           Time
       34885000    69770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13914e+04    5.97378e+04    4.08986e+04    3.69574e+03   -9.70148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83478e+04    3.78553e+05    9.46933e+05   -5.81006e+04   -7.30464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09277e+04   -5.86196e+06    1.18205e+06   -4.67991e+06   -4.06774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12784e+02   -2.10668e+02    1.80488e+01    5.43296e-06

           Step           Time
       34890000    69780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13751e+04    5.99737e+04    4.06698e+04    3.78046e+03   -9.54401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84629e+04    3.79163e+05    9.50803e+05   -5.81160e+04   -7.30708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08858e+04   -5.85963e+06    1.18189e+06   -4.67774e+06   -4.06767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12742e+02   -2.10779e+02    6.16709e+01    5.43477e-06

           Step           Time
       34895000    69790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15096e+04    6.01700e+04    4.07485e+04    3.52760e+03   -9.50479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81294e+04    3.78455e+05    9.47320e+05   -5.82073e+04   -7.30555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09596e+04   -5.86245e+06    1.18241e+06   -4.68003e+06   -4.06749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12881e+02   -2.11441e+02    4.69548e+00    5.35770e-06

           Step           Time
       34900000    69800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15891e+04    6.00904e+04    4.10881e+04    3.71315e+03   -9.56299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82871e+04    3.78537e+05    9.51114e+05   -5.81945e+04   -7.30893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07996e+04   -5.86147e+06    1.18399e+06   -4.67748e+06   -4.06747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13298e+02   -2.11348e+02    4.86020e+01    5.35005e-06

           Step           Time
       34905000    69810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14577e+04    5.94322e+04    4.08056e+04    3.65639e+03   -9.53844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84428e+04    3.78983e+05    9.44109e+05   -5.81066e+04   -7.30437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09411e+04   -5.86419e+06    1.18210e+06   -4.68209e+06   -4.06743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.10711e+02   -5.17201e+01    5.29717e-06

           Step           Time
       34910000    69820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15505e+04    5.92710e+04    4.10553e+04    3.73210e+03   -9.52688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82708e+04    3.78782e+05    9.45358e+05   -5.81155e+04   -7.30512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12575e+04   -5.86348e+06    1.18120e+06   -4.68228e+06   -4.06734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12560e+02   -2.10776e+02   -2.69914e+01    5.35350e-06

           Step           Time
       34915000    69830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21922e+04    6.00852e+04    4.06230e+04    3.48440e+03   -9.42246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81792e+04    3.77734e+05    9.48558e+05   -5.81406e+04   -7.30833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09646e+04   -5.86408e+06    1.18286e+06   -4.68122e+06   -4.06725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.10958e+02    1.10632e+01    5.33959e-06

           Step           Time
       34920000    69840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15010e+04    5.99742e+04    4.11366e+04    3.70927e+03   -9.62816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80945e+04    3.78432e+05    9.47994e+05   -5.81632e+04   -7.31015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10941e+04   -5.86600e+06    1.17985e+06   -4.68616e+06   -4.06711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12203e+02   -2.11121e+02    6.69879e+00    5.25290e-06

           Step           Time
       34925000    69850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18046e+04    6.01012e+04    4.08886e+04    3.76974e+03   -9.68954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80308e+04    3.78592e+05    9.50290e+05   -5.81278e+04   -7.30620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11712e+04   -5.85937e+06    1.18021e+06   -4.67916e+06   -4.06706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12298e+02   -2.10865e+02    6.06278e+00    5.43470e-06

           Step           Time
       34930000    69860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16198e+04    5.98767e+04    4.11944e+04    3.77427e+03   -9.61503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82217e+04    3.79238e+05    9.48398e+05   -5.81463e+04   -7.30239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14278e+04   -5.85640e+06    1.18135e+06   -4.67505e+06   -4.06697e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.10999e+02    5.50324e+00    5.39168e-06

           Step           Time
       34935000    69870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16278e+04    6.03531e+04    4.10639e+04    3.69304e+03   -9.54498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82148e+04    3.79053e+05    9.43241e+05   -5.81759e+04   -7.30058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08279e+04   -5.86023e+06    1.18307e+06   -4.67716e+06   -4.06689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13054e+02   -2.11213e+02   -3.61337e+01    5.39468e-06

           Step           Time
       34940000    69880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17518e+04    6.02274e+04    4.12083e+04    3.62115e+03   -9.53909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82041e+04    3.78079e+05    9.46887e+05   -5.81011e+04   -7.30160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11358e+04   -5.85812e+06    1.18232e+06   -4.67580e+06   -4.06681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12857e+02   -2.10671e+02    5.24146e+00    5.42421e-06

           Step           Time
       34945000    69890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18318e+04    6.02387e+04    4.10700e+04    3.80969e+03   -9.63171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81350e+04    3.78085e+05    9.51257e+05   -5.81761e+04   -7.31135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11671e+04   -5.86356e+06    1.18462e+06   -4.67895e+06   -4.06673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13464e+02   -2.11215e+02    6.94137e+01    5.45793e-06

           Step           Time
       34950000    69900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15668e+04    6.01115e+04    4.13723e+04    3.63161e+03   -9.63726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81353e+04    3.78131e+05    9.51153e+05   -5.81965e+04   -7.31152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10664e+04   -5.86419e+06    1.18280e+06   -4.68139e+06   -4.06666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.11363e+02    3.81133e+01    5.55397e-06

           Step           Time
       34955000    69910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19842e+04    6.01339e+04    4.09587e+04    3.71122e+03   -9.43746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82564e+04    3.77607e+05    9.51200e+05   -5.81057e+04   -7.30931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14106e+04   -5.86159e+06    1.18447e+06   -4.67712e+06   -4.06654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.10704e+02    3.21549e+01    5.45175e-06

           Step           Time
       34960000    69920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13021e+04    5.97338e+04    4.09055e+04    3.63331e+03   -9.51524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83681e+04    3.79817e+05    9.48199e+05   -5.80814e+04   -7.30860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09039e+04   -5.86333e+06    1.18195e+06   -4.68138e+06   -4.06641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12759e+02   -2.10529e+02   -2.40952e+01    5.36926e-06

           Step           Time
       34965000    69930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15556e+04    6.02273e+04    4.08339e+04    3.57421e+03   -9.52142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81522e+04    3.78877e+05    9.46654e+05   -5.81939e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15007e+04   -5.86408e+06    1.18205e+06   -4.68204e+06   -4.06633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12784e+02   -2.11344e+02   -2.11120e+01    5.30126e-06

           Step           Time
       34970000    69940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19557e+04    6.04040e+04    4.11056e+04    3.63717e+03   -9.61435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81534e+04    3.78307e+05    9.49231e+05   -5.82364e+04   -7.30873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10951e+04   -5.86269e+06    1.18450e+06   -4.67819e+06   -4.06622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13433e+02   -2.11653e+02    1.00566e+01    5.38111e-06

           Step           Time
       34975000    69950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19740e+04    6.01849e+04    4.07347e+04    3.57760e+03   -9.38439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81694e+04    3.78770e+05    9.48151e+05   -5.82096e+04   -7.30790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08326e+04   -5.86310e+06    1.18557e+06   -4.67752e+06   -4.06622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13717e+02   -2.11458e+02    5.03505e+00    5.38845e-06

           Step           Time
       34980000    69960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16682e+04    5.97240e+04    4.13128e+04    3.69947e+03   -9.66083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82859e+04    3.79265e+05    9.47375e+05   -5.81211e+04   -7.30783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09010e+04   -5.86338e+06    1.17987e+06   -4.68351e+06   -4.06607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12208e+02   -2.10816e+02   -2.44347e+01    5.44472e-06

           Step           Time
       34985000    69970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17757e+04    6.04499e+04    4.09843e+04    3.76228e+03   -9.56316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79540e+04    3.79012e+05    9.51939e+05   -5.81927e+04   -7.31029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12378e+04   -5.86093e+06    1.18213e+06   -4.67880e+06   -4.06595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.11335e+02    2.61048e+01    5.41259e-06

           Step           Time
       34990000    69980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18320e+04    6.00088e+04    4.04739e+04    3.71350e+03   -9.45127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84861e+04    3.78801e+05    9.47511e+05   -5.81934e+04   -7.30480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13650e+04   -5.86026e+06    1.18188e+06   -4.67837e+06   -4.06592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12742e+02   -2.11341e+02    2.38511e+01    5.42310e-06

           Step           Time
       34995000    69990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14771e+04    6.05673e+04    4.10083e+04    3.63527e+03   -9.55730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82980e+04    3.77754e+05    9.50024e+05   -5.81698e+04   -7.30529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08565e+04   -5.85940e+06    1.18263e+06   -4.67677e+06   -4.06582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.11169e+02    5.20666e+01    5.35308e-06

           Step           Time
       35000000    70000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16841e+04    6.04951e+04    4.07940e+04    3.62469e+03   -9.40641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81430e+04    3.79106e+05    9.46944e+05   -5.81985e+04   -7.30682e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11665e+04   -5.86247e+06    1.18262e+06   -4.67985e+06   -4.06577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12935e+02   -2.11378e+02   -4.20148e+01    5.27754e-06

           Step           Time
       35005000    70010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12884e+04    5.94155e+04    4.11256e+04    3.71766e+03   -9.60069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83759e+04    3.79483e+05    9.50270e+05   -5.81660e+04   -7.31058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10839e+04   -5.86358e+06    1.18378e+06   -4.67981e+06   -4.06578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13242e+02   -2.11142e+02    6.58908e+01    5.31077e-06

           Step           Time
       35010000    70020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12964e+04    5.97199e+04    4.09997e+04    3.82524e+03   -9.66912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85182e+04    3.79970e+05    9.46127e+05   -5.80922e+04   -7.30175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08724e+04   -5.85818e+06    1.17900e+06   -4.67918e+06   -4.06559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11979e+02   -2.10607e+02    1.27575e+01    5.35490e-06

           Step           Time
       35015000    70030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13018e+04    6.01646e+04    4.10519e+04    3.64260e+03   -9.53100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81563e+04    3.79595e+05    9.46738e+05   -5.81137e+04   -7.30379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11791e+04   -5.85961e+06    1.18628e+06   -4.67333e+06   -4.06563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13905e+02   -2.10763e+02   -6.23858e+00    5.44273e-06

           Step           Time
       35020000    70040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15734e+04    5.98256e+04    4.09021e+04    3.74900e+03   -9.58503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82817e+04    3.78224e+05    9.44824e+05   -5.81888e+04   -7.30224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11902e+04   -5.86144e+06    1.18584e+06   -4.67560e+06   -4.06559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13788e+02   -2.11307e+02   -3.42195e+01    5.43258e-06

Writing checkpoint, step 35021300 at Thu Sep 12 05:20:34 2024


           Step           Time
       35025000    70050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13526e+04    6.01459e+04    4.07826e+04    3.55085e+03   -9.54302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80913e+04    3.78425e+05    9.46904e+05   -5.80600e+04   -7.30674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10792e+04   -5.86402e+06    1.18436e+06   -4.67965e+06   -4.06550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13397e+02   -2.10374e+02   -5.41195e+01    5.32038e-06

           Step           Time
       35030000    70060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16493e+04    5.91899e+04    4.10364e+04    3.54859e+03   -9.60725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80209e+04    3.80047e+05    9.48498e+05   -5.81448e+04   -7.31274e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08047e+04   -5.86770e+06    1.18042e+06   -4.68728e+06   -4.06541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12354e+02   -2.10988e+02   -3.95965e+01    5.42728e-06

           Step           Time
       35035000    70070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13450e+04    6.01213e+04    4.09891e+04    3.85191e+03   -9.66028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83689e+04    3.79376e+05    9.47846e+05   -5.81612e+04   -7.30879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10216e+04   -5.86369e+06    1.18064e+06   -4.68304e+06   -4.06523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12413e+02   -2.11107e+02    3.05186e+01    5.44679e-06

           Step           Time
       35040000    70080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21724e+04    6.09630e+04    4.08404e+04    3.66861e+03   -9.62964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81447e+04    3.79193e+05    9.46784e+05   -5.81705e+04   -7.30288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10357e+04   -5.85788e+06    1.18770e+06   -4.67018e+06   -4.06517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14280e+02   -2.11174e+02   -4.97555e+00    5.33594e-06

           Step           Time
       35045000    70090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21621e+04    6.00462e+04    4.12309e+04    3.71037e+03   -9.60585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82731e+04    3.80007e+05    9.48075e+05   -5.81433e+04   -7.30620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08134e+04   -5.85963e+06    1.18244e+06   -4.67719e+06   -4.06505e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.10977e+02    7.07131e+00    5.32412e-06

           Step           Time
       35050000    70100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14810e+04    5.86442e+04    4.07164e+04    3.66569e+03   -9.68683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82210e+04    3.79112e+05    9.47453e+05   -5.81854e+04   -7.31253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11145e+04   -5.86999e+06    1.17962e+06   -4.69037e+06   -4.06506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12142e+02   -2.11283e+02   -2.06542e+01    5.31487e-06

           Step           Time
       35055000    70110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14325e+04    6.00037e+04    4.11283e+04    3.67280e+03   -9.71018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84245e+04    3.79650e+05    9.46452e+05   -5.81240e+04   -7.30893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13217e+04   -5.86468e+06    1.18234e+06   -4.68234e+06   -4.06500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.10837e+02   -9.01440e+00    5.32291e-06

           Step           Time
       35060000    70120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16582e+04    6.04172e+04    4.07479e+04    3.58589e+03   -9.70775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79926e+04    3.79056e+05    9.45832e+05   -5.81322e+04   -7.30603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13016e+04   -5.86328e+06    1.18062e+06   -4.68266e+06   -4.06493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12406e+02   -2.10897e+02   -5.40300e+01    5.36371e-06

           Step           Time
       35065000    70130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15300e+04    6.01919e+04    4.11481e+04    3.67739e+03   -9.53893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83414e+04    3.79015e+05    9.47404e+05   -5.82376e+04   -7.30376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12485e+04   -5.85898e+06    1.18654e+06   -4.67244e+06   -4.06487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13975e+02   -2.11661e+02    3.26399e+01    5.40451e-06

           Step           Time
       35070000    70140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16152e+04    6.06449e+04    4.09523e+04    3.82906e+03   -9.69832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81070e+04    3.78832e+05    9.46704e+05   -5.81717e+04   -7.30357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11274e+04   -5.85963e+06    1.18377e+06   -4.67586e+06   -4.06476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.11183e+02   -9.26405e+00    5.33618e-06

           Step           Time
       35075000    70150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19268e+04    5.95836e+04    4.09125e+04    3.70917e+03   -9.67605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82032e+04    3.79268e+05    9.49483e+05   -5.81702e+04   -7.30383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14912e+04   -5.85710e+06    1.18536e+06   -4.67174e+06   -4.06469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13661e+02   -2.11172e+02    3.13658e+01    5.35862e-06

           Step           Time
       35080000    70160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18898e+04    6.05404e+04    4.09882e+04    3.71467e+03   -9.65371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82179e+04    3.78081e+05    9.45086e+05   -5.81940e+04   -7.30282e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10961e+04   -5.86105e+06    1.18078e+06   -4.68027e+06   -4.06460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12449e+02   -2.11345e+02   -1.17527e+01    5.49551e-06

           Step           Time
       35085000    70170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17676e+04    6.01337e+04    4.11697e+04    3.64544e+03   -9.69870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82858e+04    3.79312e+05    9.50466e+05   -5.81248e+04   -7.31154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10203e+04   -5.86357e+06    1.18312e+06   -4.68045e+06   -4.06453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.10843e+02   -2.25100e+01    5.36006e-06

           Step           Time
       35090000    70180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14995e+04    6.02924e+04    4.10771e+04    3.75802e+03   -9.67171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80878e+04    3.78820e+05    9.44785e+05   -5.81619e+04   -7.30225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10249e+04   -5.86074e+06    1.18434e+06   -4.67640e+06   -4.06443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13392e+02   -2.11112e+02   -1.80556e+01    5.39038e-06

           Step           Time
       35095000    70190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20685e+04    5.99386e+04    4.08785e+04    3.65617e+03   -9.67323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82316e+04    3.78722e+05    9.43970e+05   -5.81757e+04   -7.29970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09265e+04   -5.85916e+06    1.18076e+06   -4.67840e+06   -4.06428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12444e+02   -2.11212e+02   -3.65644e+01    5.30665e-06

           Step           Time
       35100000    70200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16132e+04    5.95390e+04    4.14453e+04    3.84891e+03   -9.74640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82411e+04    3.79307e+05    9.48918e+05   -5.81349e+04   -7.30635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11539e+04   -5.86016e+06    1.18116e+06   -4.67900e+06   -4.06425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12550e+02   -2.10916e+02    2.89625e+01    5.40424e-06

           Step           Time
       35105000    70210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21284e+04    6.00281e+04    4.11671e+04    3.47905e+03   -9.51362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80894e+04    3.79478e+05    9.49070e+05   -5.81776e+04   -7.31066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13696e+04   -5.86354e+06    1.18553e+06   -4.67802e+06   -4.06417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13706e+02   -2.11226e+02    2.12171e+01    5.34615e-06

           Step           Time
       35110000    70220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17452e+04    6.00597e+04    4.09424e+04    3.63800e+03   -9.50881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82460e+04    3.79194e+05    9.45137e+05   -5.81562e+04   -7.30134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12428e+04   -5.85880e+06    1.18071e+06   -4.67809e+06   -4.06415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12432e+02   -2.11071e+02   -2.09525e+01    5.42162e-06

           Step           Time
       35115000    70230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15057e+04    5.98718e+04    4.08706e+04    3.67969e+03   -9.73495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82730e+04    3.78287e+05    9.48004e+05   -5.81356e+04   -7.30864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11964e+04   -5.86483e+06    1.18126e+06   -4.68356e+06   -4.06405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12577e+02   -2.10921e+02    2.80237e+00    5.37141e-06

           Step           Time
       35120000    70240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15438e+04    5.99669e+04    4.06661e+04    3.66406e+03   -9.57179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81460e+04    3.78052e+05    9.50670e+05   -5.80998e+04   -7.31078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10328e+04   -5.86471e+06    1.18063e+06   -4.68408e+06   -4.06387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12410e+02   -2.10662e+02    4.96430e+00    5.36733e-06

           Step           Time
       35125000    70250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16242e+04    5.97592e+04    4.12094e+04    3.64101e+03   -9.75890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82403e+04    3.78849e+05    9.47027e+05   -5.82076e+04   -7.30556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08393e+04   -5.86233e+06    1.18222e+06   -4.68012e+06   -4.06385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12829e+02   -2.11444e+02    2.15732e+01    5.41846e-06

           Step           Time
       35130000    70260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13204e+04    6.06740e+04    4.10876e+04    3.81456e+03   -9.71092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80922e+04    3.79026e+05    9.49676e+05   -5.81680e+04   -7.30933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13917e+04   -5.86213e+06    1.18476e+06   -4.67737e+06   -4.06375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13501e+02   -2.11156e+02    5.97220e+01    5.33029e-06

           Step           Time
       35135000    70270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17871e+04    6.00690e+04    4.10348e+04    3.61064e+03   -9.64369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80897e+04    3.78250e+05    9.42340e+05   -5.81132e+04   -7.29657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09236e+04   -5.85822e+06    1.18228e+06   -4.67594e+06   -4.06370e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.10759e+02   -7.47905e+01    5.29246e-06

           Step           Time
       35140000    70280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12925e+04    6.02554e+04    4.11209e+04    3.61461e+03   -9.56973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83074e+04    3.78160e+05    9.43959e+05   -5.81819e+04   -7.30031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11533e+04   -5.86020e+06    1.18211e+06   -4.67809e+06   -4.06364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12802e+02   -2.11257e+02   -3.72579e+01    5.42390e-06

           Step           Time
       35145000    70290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19804e+04    6.04972e+04    4.10795e+04    3.70172e+03   -9.65441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80318e+04    3.78702e+05    9.48153e+05   -5.82102e+04   -7.30776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07584e+04   -5.86272e+06    1.18221e+06   -4.68051e+06   -4.06354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12829e+02   -2.11462e+02    1.42256e+01    5.37086e-06

           Step           Time
       35150000    70300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19276e+04    6.04375e+04    4.12574e+04    3.88729e+03   -9.70235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80737e+04    3.78240e+05    9.43466e+05   -5.81297e+04   -7.30281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08476e+04   -5.86251e+06    1.18471e+06   -4.67780e+06   -4.06352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13489e+02   -2.10879e+02   -4.69825e+01    5.34376e-06

           Step           Time
       35155000    70310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21451e+04    5.93946e+04    4.12728e+04    3.77369e+03   -9.70636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83162e+04    3.78433e+05    9.47385e+05   -5.82389e+04   -7.30674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10705e+04   -5.86290e+06    1.18232e+06   -4.68058e+06   -4.06332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12856e+02   -2.11671e+02   -1.18263e+01    5.32190e-06

           Step           Time
       35160000    70320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14447e+04    5.95530e+04    4.09000e+04    3.63298e+03   -9.59831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82657e+04    3.78463e+05    9.48076e+05   -5.81234e+04   -7.30630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07444e+04   -5.86294e+06    1.17972e+06   -4.68323e+06   -4.06331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12167e+02   -2.10833e+02   -1.67362e+01    5.41812e-06

           Step           Time
       35165000    70330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19816e+04    6.01068e+04    4.11264e+04    3.70860e+03   -9.59522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80400e+04    3.77361e+05    9.49097e+05   -5.81340e+04   -7.30632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10956e+04   -5.86153e+06    1.18298e+06   -4.67855e+06   -4.06312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.10910e+02   -3.19885e+00    5.41451e-06

           Step           Time
       35170000    70340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19666e+04    6.02857e+04    4.11265e+04    3.55875e+03   -9.67986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84448e+04    3.78623e+05    9.39998e+05   -5.81357e+04   -7.29435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10736e+04   -5.85709e+06    1.18464e+06   -4.67245e+06   -4.06312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13470e+02   -2.10922e+02   -4.93888e+01    5.39403e-06

           Step           Time
       35175000    70350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20534e+04    6.02018e+04    4.10015e+04    3.49982e+03   -9.63307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81739e+04    3.77622e+05    9.49112e+05   -5.81332e+04   -7.29931e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08962e+04   -5.85452e+06    1.18508e+06   -4.66944e+06   -4.06312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13588e+02   -2.10904e+02    4.15917e+01    5.41975e-06

           Step           Time
       35180000    70360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15405e+04    6.05772e+04    4.10744e+04    3.65647e+03   -9.47112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78117e+04    3.77419e+05    9.44851e+05   -5.81602e+04   -7.30301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08964e+04   -5.86281e+06    1.18161e+06   -4.68120e+06   -4.06301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.11100e+02   -7.53828e+01    5.52998e-06

           Step           Time
       35185000    70370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16562e+04    6.02850e+04    4.09928e+04    3.59515e+03   -9.43807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81372e+04    3.77343e+05    9.52262e+05   -5.81728e+04   -7.31158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08270e+04   -5.86409e+06    1.18162e+06   -4.68247e+06   -4.06285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12672e+02   -2.11191e+02    2.79912e+01    5.37088e-06

Writing checkpoint, step 35189800 at Thu Sep 12 05:35:34 2024


           Step           Time
       35190000    70380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14526e+04    6.04409e+04    4.12509e+04    3.59545e+03   -9.80258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84437e+04    3.79055e+05    9.46570e+05   -5.82720e+04   -7.30563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07568e+04   -5.86214e+06    1.18196e+06   -4.68018e+06   -4.06271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12761e+02   -2.11911e+02    5.06121e+01    5.30430e-06

           Step           Time
       35195000    70390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11075e+04    6.03584e+04    4.13407e+04    3.68964e+03   -9.41934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83126e+04    3.78848e+05    9.48913e+05   -5.80939e+04   -7.30375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09554e+04   -5.85773e+06    1.18093e+06   -4.67680e+06   -4.06269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12489e+02   -2.10619e+02    4.35633e+01    5.42243e-06

           Step           Time
       35200000    70400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13914e+04    5.95914e+04    4.11306e+04    3.64945e+03   -9.30592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83488e+04    3.78030e+05    9.45134e+05   -5.81431e+04   -7.30257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09685e+04   -5.86177e+06    1.18453e+06   -4.67724e+06   -4.06270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13442e+02   -2.10976e+02    1.99463e+00    5.36975e-06

           Step           Time
       35205000    70410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15529e+04    6.02268e+04    4.11122e+04    3.62934e+03   -9.67451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82434e+04    3.78781e+05    9.52187e+05   -5.81170e+04   -7.31027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07216e+04   -5.86161e+06    1.18380e+06   -4.67781e+06   -4.06251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13247e+02   -2.10786e+02    4.89288e+01    5.40174e-06

           Step           Time
       35210000    70420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12519e+04    6.00351e+04    4.09552e+04    3.54330e+03   -9.56255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82337e+04    3.78414e+05    9.50028e+05   -5.81456e+04   -7.31337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09959e+04   -5.86762e+06    1.18318e+06   -4.68444e+06   -4.06247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13085e+02   -2.10994e+02    3.13306e+01    5.39310e-06

           Step           Time
       35215000    70430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20118e+04    6.01857e+04    4.11590e+04    3.70576e+03   -9.54580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80522e+04    3.78924e+05    9.49128e+05   -5.81423e+04   -7.30456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10209e+04   -5.85806e+06    1.18431e+06   -4.67375e+06   -4.06236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13385e+02   -2.10970e+02   -1.27890e+01    5.42342e-06

           Step           Time
       35220000    70440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15428e+04    6.05636e+04    4.10614e+04    3.70708e+03   -9.61596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82190e+04    3.78812e+05    9.47292e+05   -5.81846e+04   -7.30364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11873e+04   -5.85905e+06    1.18221e+06   -4.67685e+06   -4.06218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12827e+02   -2.11277e+02    1.92704e+01    5.41344e-06

           Step           Time
       35225000    70450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19441e+04    6.03261e+04    4.12474e+04    3.67091e+03   -9.33522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81546e+04    3.78987e+05    9.48558e+05   -5.82150e+04   -7.30786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10847e+04   -5.86144e+06    1.18507e+06   -4.67637e+06   -4.06215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13584e+02   -2.11498e+02    1.23685e+01    5.33150e-06

           Step           Time
       35230000    70460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15939e+04    6.03610e+04    4.11914e+04    3.70058e+03   -9.34239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81972e+04    3.78206e+05    9.49304e+05   -5.80803e+04   -7.30906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08329e+04   -5.86309e+06    1.18244e+06   -4.68065e+06   -4.06213e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12889e+02   -2.10521e+02    2.84339e-01    5.45259e-06

           Step           Time
       35235000    70470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18776e+04    5.94303e+04    4.09945e+04    3.66725e+03   -9.52391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82418e+04    3.79148e+05    9.46601e+05   -5.81491e+04   -7.30455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14919e+04   -5.86077e+06    1.18058e+06   -4.68019e+06   -4.06200e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12396e+02   -2.11019e+02    1.54414e+01    5.36199e-06

           Step           Time
       35240000    70480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16315e+04    5.95220e+04    4.08955e+04    3.56571e+03   -9.43255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82748e+04    3.79348e+05    9.46237e+05   -5.81390e+04   -7.30321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10572e+04   -5.86025e+06    1.18361e+06   -4.67664e+06   -4.06206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13197e+02   -2.10946e+02    2.66204e-01    5.45803e-06

           Step           Time
       35245000    70490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18237e+04    6.02155e+04    4.09596e+04    3.77388e+03   -9.58389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81795e+04    3.77550e+05    9.50985e+05   -5.81985e+04   -7.31008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09728e+04   -5.86340e+06    1.18349e+06   -4.67991e+06   -4.06192e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.11377e+02    6.74978e+01    5.36108e-06

           Step           Time
       35250000    70500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18311e+04    6.04016e+04    4.09480e+04    3.69315e+03   -9.67931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81165e+04    3.78833e+05    9.44923e+05   -5.81570e+04   -7.29960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11809e+04   -5.85751e+06    1.18549e+06   -4.67202e+06   -4.06190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13695e+02   -2.11076e+02   -6.37349e+00    5.48820e-06

           Step           Time
       35255000    70510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16261e+04    5.95393e+04    4.11420e+04    3.59738e+03   -9.57688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82389e+04    3.79191e+05    9.48756e+05   -5.81853e+04   -7.30697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09232e+04   -5.86172e+06    1.18460e+06   -4.67712e+06   -4.06170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13459e+02   -2.11282e+02    1.89587e+01    5.47642e-06

           Step           Time
       35260000    70520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12082e+04    6.07047e+04    4.11207e+04    3.68166e+03   -9.68014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83150e+04    3.78408e+05    9.47688e+05   -5.81454e+04   -7.30702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11696e+04   -5.86254e+06    1.18034e+06   -4.68220e+06   -4.06161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12333e+02   -2.10992e+02   -4.75693e+00    5.40224e-06

           Step           Time
       35265000    70530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19714e+04    6.07240e+04    4.10049e+04    3.59562e+03   -9.58287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80353e+04    3.78315e+05    9.52342e+05   -5.81497e+04   -7.30956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09955e+04   -5.86031e+06    1.18165e+06   -4.67866e+06   -4.06150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12680e+02   -2.11024e+02    5.33281e+01    5.30753e-06

           Step           Time
       35270000    70540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15518e+04    6.06568e+04    4.09314e+04    3.63095e+03   -9.52617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86058e+04    3.78002e+05    9.47986e+05   -5.81533e+04   -7.30202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12607e+04   -5.85708e+06    1.18277e+06   -4.67431e+06   -4.06145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.11050e+02    5.98870e+01    5.34241e-06

           Step           Time
       35275000    70550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14682e+04    6.03783e+04    4.10982e+04    3.64398e+03   -9.59098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81823e+04    3.78784e+05    9.46838e+05   -5.80988e+04   -7.30251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11305e+04   -5.85868e+06    1.18455e+06   -4.67412e+06   -4.06139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13448e+02   -2.10655e+02   -2.62890e+01    5.49630e-06

           Step           Time
       35280000    70560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14464e+04    5.97441e+04    4.12272e+04    3.65739e+03   -9.60066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83656e+04    3.79639e+05    9.48095e+05   -5.81804e+04   -7.30576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10777e+04   -5.86029e+06    1.18299e+06   -4.67730e+06   -4.06133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.11246e+02    4.19389e+01    5.42464e-06

           Step           Time
       35285000    70570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16964e+04    6.00090e+04    4.11320e+04    3.83341e+03   -9.55011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81218e+04    3.78497e+05    9.48109e+05   -5.81734e+04   -7.30683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11836e+04   -5.86197e+06    1.18072e+06   -4.68126e+06   -4.06115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12432e+02   -2.11196e+02    1.62980e+01    5.45482e-06

           Step           Time
       35290000    70580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15231e+04    5.95278e+04    4.12402e+04    3.64588e+03   -9.62622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83044e+04    3.78671e+05    9.47388e+05   -5.81595e+04   -7.30801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14377e+04   -5.86406e+06    1.18177e+06   -4.68229e+06   -4.06115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12710e+02   -2.11094e+02   -2.75510e+01    5.40118e-06

           Step           Time
       35295000    70590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16962e+04    6.07636e+04    4.07090e+04    3.72137e+03   -9.65012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82507e+04    3.78148e+05    9.44669e+05   -5.81802e+04   -7.30095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10236e+04   -5.85980e+06    1.18689e+06   -4.67291e+06   -4.06104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14065e+02   -2.11245e+02   -1.77812e+01    5.52041e-06

           Step           Time
       35300000    70600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15498e+04    5.97191e+04    4.11716e+04    3.61389e+03   -9.59734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83358e+04    3.77440e+05    9.46392e+05   -5.82043e+04   -7.30364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13196e+04   -5.86190e+06    1.18236e+06   -4.67954e+06   -4.06104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.11419e+02   -4.98086e-01    5.43031e-06

           Step           Time
       35305000    70610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14746e+04    6.01455e+04    4.10319e+04    3.58040e+03   -9.43482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82771e+04    3.78340e+05    9.48395e+05   -5.81848e+04   -7.30446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05179e+04   -5.86032e+06    1.18229e+06   -4.67803e+06   -4.06090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.11278e+02    5.60658e+01    5.50250e-06

           Step           Time
       35310000    70620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18768e+04    5.99137e+04    4.10907e+04    3.68279e+03   -9.48065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81026e+04    3.77686e+05    9.49032e+05   -5.81017e+04   -7.30522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14038e+04   -5.86002e+06    1.18318e+06   -4.67684e+06   -4.06089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.10676e+02   -1.60786e+01    5.39200e-06

           Step           Time
       35315000    70630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18812e+04    5.98393e+04    4.10978e+04    3.62168e+03   -9.40684e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81722e+04    3.78665e+05    9.40173e+05   -5.81864e+04   -7.29821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07622e+04   -5.86159e+06    1.18248e+06   -4.67911e+06   -4.06073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.11290e+02   -5.83857e+01    5.39864e-06

           Step           Time
       35320000    70640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16563e+04    5.95045e+04    4.11747e+04    3.79325e+03   -9.68750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80833e+04    3.78470e+05    9.53302e+05   -5.81592e+04   -7.31172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12437e+04   -5.86234e+06    1.18160e+06   -4.68074e+06   -4.06060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.11092e+02    7.10226e+01    5.43333e-06

           Step           Time
       35325000    70650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13060e+04    6.04450e+04    4.12613e+04    3.71747e+03   -9.76412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82314e+04    3.78556e+05    9.44171e+05   -5.81102e+04   -7.29934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09661e+04   -5.85856e+06    1.18491e+06   -4.67365e+06   -4.06065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13542e+02   -2.10738e+02   -3.15603e+01    5.38015e-06

           Step           Time
       35330000    70660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17318e+04    6.07332e+04    4.10243e+04    3.84927e+03   -9.59971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83072e+04    3.78284e+05    9.41831e+05   -5.81539e+04   -7.29853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10853e+04   -5.85943e+06    1.18602e+06   -4.67342e+06   -4.06049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13835e+02   -2.11054e+02   -7.73993e+01    5.28864e-06

           Step           Time
       35335000    70670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19693e+04    5.96560e+04    4.14119e+04    3.59630e+03   -9.61490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81738e+04    3.78661e+05    9.43024e+05   -5.81858e+04   -7.30268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.04837e+04   -5.86350e+06    1.18448e+06   -4.67902e+06   -4.06043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13429e+02   -2.11285e+02   -5.35376e+01    5.30224e-06

           Step           Time
       35340000    70680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15507e+04    6.01430e+04    4.13343e+04    3.57604e+03   -9.75449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79855e+04    3.78247e+05    9.46848e+05   -5.81447e+04   -7.30407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09199e+04   -5.86137e+06    1.18017e+06   -4.68120e+06   -4.06042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12287e+02   -2.10987e+02   -3.26677e+01    5.41584e-06

           Step           Time
       35345000    70690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16920e+04    6.04778e+04    4.11043e+04    3.54430e+03   -9.43606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83192e+04    3.79166e+05    9.47455e+05   -5.81716e+04   -7.30217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11085e+04   -5.85691e+06    1.18590e+06   -4.67100e+06   -4.06022e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13805e+02   -2.11182e+02    2.43362e+01    5.45121e-06

           Step           Time
       35350000    70700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16657e+04    6.06578e+04    4.11708e+04    3.78654e+03   -9.55734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82961e+04    3.78071e+05    9.47164e+05   -5.82043e+04   -7.30408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12152e+04   -5.85981e+06    1.18600e+06   -4.67381e+06   -4.06018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13831e+02   -2.11419e+02    1.67527e+01    5.35641e-06

           Step           Time
       35355000    70710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16133e+04    6.02483e+04    4.12598e+04    3.75451e+03   -9.53487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80212e+04    3.77741e+05    9.45518e+05   -5.82263e+04   -7.30342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11449e+04   -5.86188e+06    1.18250e+06   -4.67938e+06   -4.06015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12903e+02   -2.11579e+02   -4.63620e+01    5.30435e-06

Writing checkpoint, step 35358400 at Thu Sep 12 05:50:34 2024


           Step           Time
       35360000    70720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17236e+04    5.95970e+04    4.12969e+04    3.53828e+03   -9.56040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80705e+04    3.77839e+05    9.49421e+05   -5.81531e+04   -7.30674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11394e+04   -5.86183e+06    1.18177e+06   -4.68006e+06   -4.06009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12712e+02   -2.11049e+02    2.62886e+01    5.31974e-06

           Step           Time
       35365000    70730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15733e+04    6.00376e+04    4.09535e+04    3.72944e+03   -9.55687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82227e+04    3.78185e+05    9.46010e+05   -5.81701e+04   -7.30599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11775e+04   -5.86383e+06    1.18191e+06   -4.68192e+06   -4.06005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12747e+02   -2.11171e+02   -2.41933e+01    5.47006e-06

           Step           Time
       35370000    70740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18097e+04    6.02293e+04    4.08860e+04    3.74251e+03   -9.46881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80329e+04    3.77973e+05    9.42702e+05   -5.80979e+04   -7.29607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08978e+04   -5.85737e+06    1.18462e+06   -4.67275e+06   -4.05993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13465e+02   -2.10648e+02   -5.55717e+01    5.29873e-06

           Step           Time
       35375000    70750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16472e+04    5.99707e+04    4.09688e+04    3.69304e+03   -9.55830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82281e+04    3.77842e+05    9.43278e+05   -5.80962e+04   -7.30218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08554e+04   -5.86335e+06    1.18407e+06   -4.67927e+06   -4.05984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13321e+02   -2.10636e+02   -2.94594e+01    5.38863e-06

           Step           Time
       35380000    70760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19366e+04    5.92129e+04    4.11824e+04    3.60130e+03   -9.59982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82690e+04    3.78701e+05    9.44491e+05   -5.80580e+04   -7.29926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09558e+04   -5.85857e+06    1.18291e+06   -4.67566e+06   -4.05973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.10359e+02   -3.71569e+01    5.35654e-06

           Step           Time
       35385000    70770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19104e+04    5.96057e+04    4.09399e+04    3.69358e+03   -9.43588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82695e+04    3.78732e+05    9.46815e+05   -5.81409e+04   -7.30075e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10333e+04   -5.85733e+06    1.18113e+06   -4.67620e+06   -4.05972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12541e+02   -2.10960e+02    6.31820e+00    5.37880e-06

           Step           Time
       35390000    70780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11018e+04    5.97652e+04    4.09053e+04    3.76796e+03   -9.47442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84038e+04    3.79079e+05    9.49668e+05   -5.81676e+04   -7.31112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07712e+04   -5.86530e+06    1.18188e+06   -4.68342e+06   -4.05963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12741e+02   -2.11153e+02    2.91297e+01    5.28667e-06

           Step           Time
       35395000    70790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18731e+04    5.94837e+04    4.09434e+04    3.51627e+03   -9.46080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81716e+04    3.77982e+05    9.47196e+05   -5.81045e+04   -7.30372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10765e+04   -5.86105e+06    1.17962e+06   -4.68143e+06   -4.05948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12141e+02   -2.10696e+02   -4.35650e+01    5.34543e-06

           Step           Time
       35400000    70800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13866e+04    5.98920e+04    4.09687e+04    3.54764e+03   -9.61998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81133e+04    3.78631e+05    9.46286e+05   -5.81689e+04   -7.30763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13710e+04   -5.86522e+06    1.18552e+06   -4.67970e+06   -4.05949e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13705e+02   -2.11163e+02   -3.99361e+01    5.36442e-06

           Step           Time
       35405000    70810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14067e+04    6.02053e+04    4.10479e+04    3.57216e+03   -9.61865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83774e+04    3.78285e+05    9.50014e+05   -5.81457e+04   -7.30643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11446e+04   -5.86014e+06    1.18149e+06   -4.67865e+06   -4.05934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12637e+02   -2.10994e+02    4.55044e+01    5.28052e-06

           Step           Time
       35410000    70820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20532e+04    5.99560e+04    4.11637e+04    3.70680e+03   -9.55776e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81790e+04    3.78439e+05    9.47365e+05   -5.81458e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10636e+04   -5.86118e+06    1.18353e+06   -4.67764e+06   -4.05921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.10995e+02   -5.16364e+00    5.36100e-06

           Step           Time
       35415000    70830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12762e+04    6.04127e+04    4.09477e+04    3.66939e+03   -9.49619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82239e+04    3.76814e+05    9.43188e+05   -5.81574e+04   -7.29842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11493e+04   -5.86039e+06    1.18347e+06   -4.67692e+06   -4.05919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13161e+02   -2.11079e+02   -5.10401e+01    5.27568e-06

           Step           Time
       35420000    70840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16602e+04    5.98781e+04    4.10514e+04    3.57871e+03   -9.67630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84097e+04    3.77878e+05    9.47430e+05   -5.81075e+04   -7.30183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09033e+04   -5.85882e+06    1.17933e+06   -4.67950e+06   -4.05900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12065e+02   -2.10718e+02    1.08420e+01    5.18132e-06

           Step           Time
       35425000    70850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16467e+04    6.00728e+04    4.12452e+04    3.52127e+03   -9.63519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82372e+04    3.78459e+05    9.43055e+05   -5.80675e+04   -7.29959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07219e+04   -5.86033e+06    1.18095e+06   -4.67938e+06   -4.05895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12495e+02   -2.10428e+02   -5.80597e+01    5.28256e-06

           Step           Time
       35430000    70860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15542e+04    6.10724e+04    4.10749e+04    3.61956e+03   -9.52928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80125e+04    3.77146e+05    9.50974e+05   -5.81510e+04   -7.30742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10557e+04   -5.86059e+06    1.18333e+06   -4.67727e+06   -4.05891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.11033e+02    2.78017e+01    5.33030e-06

           Step           Time
       35435000    70870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16290e+04    6.00852e+04    4.14657e+04    3.69087e+03   -9.51134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82164e+04    3.77908e+05    9.47947e+05   -5.81294e+04   -7.30351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12337e+04   -5.85897e+06    1.18349e+06   -4.67549e+06   -4.05881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13165e+02   -2.10876e+02    2.03782e+01    5.38065e-06

           Step           Time
       35440000    70880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11112e+04    6.03729e+04    4.09966e+04    3.71783e+03   -9.69414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82131e+04    3.78460e+05    9.43951e+05   -5.82655e+04   -7.30378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12394e+04   -5.86368e+06    1.18274e+06   -4.68094e+06   -4.05870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.11864e+02   -1.08636e+01    5.32169e-06

           Step           Time
       35445000    70890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14954e+04    5.99800e+04    4.09573e+04    3.74080e+03   -9.52866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81846e+04    3.78359e+05    9.45270e+05   -5.81512e+04   -7.30369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12149e+04   -5.86217e+06    1.18540e+06   -4.67677e+06   -4.05871e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13672e+02   -2.11035e+02   -2.08050e+01    5.31489e-06

           Step           Time
       35450000    70900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19792e+04    6.00633e+04    4.09279e+04    3.67809e+03   -9.55279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83043e+04    3.79430e+05    9.49301e+05   -5.82005e+04   -7.30779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11954e+04   -5.86067e+06    1.18597e+06   -4.67470e+06   -4.05852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13822e+02   -2.11392e+02    4.05543e+01    5.38551e-06

           Step           Time
       35455000    70910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12795e+04    5.98834e+04    4.12841e+04    3.58207e+03   -9.63983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80691e+04    3.77597e+05    9.52321e+05   -5.81779e+04   -7.31326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09461e+04   -5.86612e+06    1.17944e+06   -4.68667e+06   -4.05849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12095e+02   -2.11228e+02    2.28254e+01    5.38189e-06

           Step           Time
       35460000    70920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17523e+04    5.99601e+04    4.09279e+04    3.60912e+03   -9.70778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82473e+04    3.78490e+05    9.48830e+05   -5.81665e+04   -7.30698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12255e+04   -5.86181e+06    1.18478e+06   -4.67704e+06   -4.05840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13507e+02   -2.11146e+02    2.42416e+01    5.33972e-06

           Step           Time
       35465000    70930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19106e+04    6.02202e+04    4.09605e+04    3.58584e+03   -9.60163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80656e+04    3.77657e+05    9.47882e+05   -5.81370e+04   -7.30528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12871e+04   -5.86145e+06    1.18294e+06   -4.67852e+06   -4.05832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.10931e+02   -2.49653e+01    5.29869e-06

           Step           Time
       35470000    70940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20516e+04    6.00805e+04    4.07338e+04    3.67107e+03   -9.38284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82612e+04    3.77837e+05    9.44653e+05   -5.80897e+04   -7.29721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10482e+04   -5.85635e+06    1.18185e+06   -4.67450e+06   -4.05816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12732e+02   -2.10589e+02   -4.06757e+01    5.29665e-06

           Step           Time
       35475000    70950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19193e+04    6.01960e+04    4.09449e+04    3.60638e+03   -9.64227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80117e+04    3.77737e+05    9.50213e+05   -5.81880e+04   -7.30726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10856e+04   -5.86138e+06    1.18167e+06   -4.67971e+06   -4.05812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12685e+02   -2.11301e+02   -6.84960e+00    5.25428e-06

           Step           Time
       35480000    70960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17243e+04    6.02919e+04    4.10339e+04    3.60027e+03   -9.47638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82632e+04    3.78227e+05    9.46597e+05   -5.81157e+04   -7.30552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10105e+04   -5.86237e+06    1.18381e+06   -4.67856e+06   -4.05811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13251e+02   -2.10777e+02   -1.45628e+01    5.23830e-06

           Step           Time
       35485000    70970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16725e+04    6.03758e+04    4.07102e+04    3.71279e+03   -9.59424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80673e+04    3.78358e+05    9.50853e+05   -5.81530e+04   -7.31138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11675e+04   -5.86421e+06    1.18078e+06   -4.68342e+06   -4.05792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12449e+02   -2.11047e+02    3.92734e+00    5.30281e-06

           Step           Time
       35490000    70980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11842e+04    6.02341e+04    4.09704e+04    3.66894e+03   -9.49313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82277e+04    3.78459e+05    9.54227e+05   -5.81379e+04   -7.31547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07859e+04   -5.86535e+06    1.18540e+06   -4.67995e+06   -4.05797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13671e+02   -2.10938e+02    9.53705e+01    5.29359e-06

           Step           Time
       35495000    70990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17932e+04    5.92146e+04    4.10508e+04    3.80463e+03   -9.40547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85067e+04    3.78803e+05    9.50103e+05   -5.81917e+04   -7.31022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08630e+04   -5.86368e+06    1.18237e+06   -4.68131e+06   -4.05780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12869e+02   -2.11328e+02    5.81348e+01    5.34442e-06

           Step           Time
       35500000    71000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14429e+04    6.03805e+04    4.06805e+04    3.67597e+03   -9.57473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81553e+04    3.78558e+05    9.46402e+05   -5.81318e+04   -7.30501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16249e+04   -5.86179e+06    1.18301e+06   -4.67878e+06   -4.05769e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13040e+02   -2.10894e+02   -1.95811e+01    5.22557e-06

           Step           Time
       35505000    71010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19193e+04    6.02512e+04    4.08774e+04    3.74200e+03   -9.48808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80858e+04    3.78154e+05    9.48019e+05   -5.81451e+04   -7.30348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10174e+04   -5.85904e+06    1.18277e+06   -4.67628e+06   -4.05767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.10990e+02    2.97202e+01    5.31311e-06

           Step           Time
       35510000    71020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17225e+04    6.00118e+04    4.09383e+04    3.68639e+03   -9.54008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79879e+04    3.77867e+05    9.48516e+05   -5.81725e+04   -7.30466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10849e+04   -5.86056e+06    1.18183e+06   -4.67873e+06   -4.05764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12727e+02   -2.11189e+02   -8.83661e+00    5.27303e-06

           Step           Time
       35515000    71030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14397e+04    5.96268e+04    4.10424e+04    3.56347e+03   -9.41940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83913e+04    3.78986e+05    9.48994e+05   -5.81549e+04   -7.31030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08828e+04   -5.86495e+06    1.18253e+06   -4.68241e+06   -4.05752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.11062e+02   -2.15023e+00    5.34412e-06

           Step           Time
       35520000    71040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17324e+04    6.00574e+04    4.08922e+04    3.70644e+03   -9.46122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81744e+04    3.77775e+05    9.52930e+05   -5.80287e+04   -7.30890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11194e+04   -5.86000e+06    1.18215e+06   -4.67785e+06   -4.05749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12813e+02   -2.10148e+02    1.86274e+01    5.30005e-06

           Step           Time
       35525000    71050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15546e+04    6.01707e+04    4.09874e+04    3.58156e+03   -9.67932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83840e+04    3.78065e+05    9.42706e+05   -5.81240e+04   -7.29568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12216e+04   -5.85681e+06    1.18127e+06   -4.67554e+06   -4.05743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12580e+02   -2.10837e+02   -2.92072e+01    5.30723e-06

Writing checkpoint, step 35527100 at Thu Sep 12 06:05:34 2024


           Step           Time
       35530000    71060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15840e+04    6.00992e+04    4.11730e+04    3.67125e+03   -9.61630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84099e+04    3.79341e+05    9.45647e+05   -5.81023e+04   -7.30528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08215e+04   -5.86225e+06    1.18310e+06   -4.67915e+06   -4.05729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.10680e+02   -3.23995e+01    5.33510e-06

           Step           Time
       35535000    71070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17571e+04    6.07874e+04    4.10334e+04    3.78154e+03   -9.63439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82139e+04    3.78978e+05    9.48855e+05   -5.81921e+04   -7.30326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09554e+04   -5.85672e+06    1.18597e+06   -4.67075e+06   -4.05720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13822e+02   -2.11331e+02    3.89662e+01    5.31319e-06

           Step           Time
       35540000    71080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16581e+04    5.93393e+04    4.09992e+04    3.71158e+03   -9.70808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83376e+04    3.78847e+05    9.48017e+05   -5.82364e+04   -7.31134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08884e+04   -5.86749e+06    1.17966e+06   -4.68783e+06   -4.05716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12153e+02   -2.11653e+02   -8.01384e-01    5.26753e-06

           Step           Time
       35545000    71090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18537e+04    6.00192e+04    4.13372e+04    3.61863e+03   -9.70226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84362e+04    3.78279e+05    9.44822e+05   -5.81830e+04   -7.30108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11802e+04   -5.85942e+06    1.18179e+06   -4.67763e+06   -4.05702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.11265e+02   -2.41689e+01    5.32254e-06

           Step           Time
       35550000    71100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21652e+04    6.00696e+04    4.11455e+04    3.74298e+03   -9.55103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83731e+04    3.77611e+05    9.41306e+05   -5.80558e+04   -7.29322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11890e+04   -5.85522e+06    1.18552e+06   -4.66970e+06   -4.05699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13703e+02   -2.10343e+02   -8.74466e+01    5.32423e-06

           Step           Time
       35555000    71110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18397e+04    6.03356e+04    4.09558e+04    3.67161e+03   -9.60987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80309e+04    3.78569e+05    9.47326e+05   -5.81752e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12334e+04   -5.86118e+06    1.18542e+06   -4.67576e+06   -4.05694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13676e+02   -2.11208e+02   -1.42249e-01    5.26708e-06

           Step           Time
       35560000    71120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15285e+04    6.02394e+04    4.14178e+04    3.75130e+03   -9.73022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81405e+04    3.79322e+05    9.45673e+05   -5.81860e+04   -7.30212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10776e+04   -5.85888e+06    1.18591e+06   -4.67298e+06   -4.05678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13806e+02   -2.11287e+02   -2.25920e+01    5.35187e-06

           Step           Time
       35565000    71130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15803e+04    6.00807e+04    4.09309e+04    3.69108e+03   -9.40797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81856e+04    3.77860e+05    9.50347e+05   -5.80824e+04   -7.30736e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10030e+04   -5.86117e+06    1.18407e+06   -4.67710e+06   -4.05677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13320e+02   -2.10536e+02    3.98888e+01    5.35925e-06

           Step           Time
       35570000    71140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15896e+04    6.04867e+04    4.11041e+04    3.60269e+03   -9.63354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82622e+04    3.77572e+05    9.48777e+05   -5.81812e+04   -7.30706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14255e+04   -5.86205e+06    1.18213e+06   -4.67992e+06   -4.05664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12807e+02   -2.11252e+02    4.02126e+01    5.31497e-06

           Step           Time
       35575000    71150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19968e+04    5.96763e+04    4.11061e+04    3.65932e+03   -9.64764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81627e+04    3.78228e+05    9.46246e+05   -5.81900e+04   -7.30656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09403e+04   -5.86439e+06    1.18000e+06   -4.68439e+06   -4.05658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12242e+02   -2.11316e+02   -5.48328e+01    5.31173e-06

           Step           Time
       35580000    71160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13203e+04    5.99935e+04    4.09207e+04    3.65272e+03   -9.41083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81803e+04    3.79206e+05    9.43456e+05   -5.81172e+04   -7.30324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12877e+04   -5.86275e+06    1.18067e+06   -4.68208e+06   -4.05650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12420e+02   -2.10788e+02   -4.10807e+01    5.46906e-06

           Step           Time
       35585000    71170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14878e+04    6.00738e+04    4.09666e+04    3.82574e+03   -9.39718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81105e+04    3.78700e+05    9.50602e+05   -5.80940e+04   -7.30425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11228e+04   -5.85685e+06    1.18318e+06   -4.67367e+06   -4.05638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13085e+02   -2.10620e+02    2.91846e+01    5.45027e-06

           Step           Time
       35590000    71180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17422e+04    5.90264e+04    4.09951e+04    3.54484e+03   -9.62631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80242e+04    3.78660e+05    9.49931e+05   -5.81677e+04   -7.31311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09660e+04   -5.86802e+06    1.17866e+06   -4.68936e+06   -4.05633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11888e+02   -2.11154e+02   -7.43894e+00    5.31117e-06

           Step           Time
       35595000    71190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17677e+04    5.94503e+04    4.11630e+04    3.62321e+03   -9.48005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84176e+04    3.79049e+05    9.47011e+05   -5.81746e+04   -7.30764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08661e+04   -5.86395e+06    1.18347e+06   -4.68047e+06   -4.05623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.11204e+02   -3.41872e+00    5.41492e-06

           Step           Time
       35600000    71200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10921e+04    5.95832e+04    4.12883e+04    3.55266e+03   -9.56623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81626e+04    3.77849e+05    9.47227e+05   -5.82104e+04   -7.30652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12331e+04   -5.86430e+06    1.17956e+06   -4.68474e+06   -4.05619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12127e+02   -2.11464e+02   -1.08888e+01    5.32025e-06

           Step           Time
       35605000    71210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12532e+04    6.00984e+04    4.10914e+04    3.61448e+03   -9.57533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81920e+04    3.78125e+05    9.48952e+05   -5.81714e+04   -7.31147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08179e+04   -5.86707e+06    1.18187e+06   -4.68520e+06   -4.05607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12738e+02   -2.11181e+02    3.72530e+00    5.43039e-06

           Step           Time
       35610000    71220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12858e+04    6.01267e+04    4.10631e+04    3.70256e+03   -9.60731e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84669e+04    3.77890e+05    9.48105e+05   -5.81341e+04   -7.30242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10661e+04   -5.85845e+06    1.18427e+06   -4.67419e+06   -4.05606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13372e+02   -2.10911e+02    4.32131e+01    5.28165e-06

           Step           Time
       35615000    71230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15476e+04    6.04514e+04    4.08096e+04    3.59896e+03   -9.69101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82651e+04    3.78476e+05    9.47116e+05   -5.80988e+04   -7.30788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09117e+04   -5.86449e+06    1.18329e+06   -4.68120e+06   -4.05591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13113e+02   -2.10654e+02   -1.92706e+01    5.33184e-06

           Step           Time
       35620000    71240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15252e+04    5.97761e+04    4.11559e+04    3.56741e+03   -9.45863e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82603e+04    3.77659e+05    9.46834e+05   -5.80806e+04   -7.30128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10431e+04   -5.85899e+06    1.17976e+06   -4.67923e+06   -4.05588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12180e+02   -2.10523e+02   -1.97982e+01    5.40315e-06

           Step           Time
       35625000    71250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19363e+04    5.97750e+04    4.09812e+04    3.60196e+03   -9.39398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81004e+04    3.78399e+05    9.49492e+05   -5.82243e+04   -7.31065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08609e+04   -5.86513e+06    1.18259e+06   -4.68253e+06   -4.05579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.11565e+02    5.36825e+00    5.27636e-06

           Step           Time
       35630000    71260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18715e+04    6.02593e+04    4.11598e+04    3.77366e+03   -9.54225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81229e+04    3.78432e+05    9.47659e+05   -5.80896e+04   -7.30583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09121e+04   -5.86127e+06    1.18356e+06   -4.67771e+06   -4.05565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13185e+02   -2.10588e+02   -1.07966e+01    5.36718e-06

           Step           Time
       35635000    71270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18658e+04    6.02514e+04    4.08162e+04    3.63898e+03   -9.40154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80555e+04    3.78510e+05    9.51489e+05   -5.82389e+04   -7.30820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08866e+04   -5.86033e+06    1.18044e+06   -4.67989e+06   -4.05564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12358e+02   -2.11671e+02    4.49400e+01    5.38627e-06

           Step           Time
       35640000    71280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22615e+04    5.97474e+04    4.13101e+04    3.62360e+03   -9.25303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81947e+04    3.78245e+05    9.50105e+05   -5.82134e+04   -7.30797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12960e+04   -5.86065e+06    1.18362e+06   -4.67703e+06   -4.05547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13202e+02   -2.11486e+02    4.07958e+01    5.26782e-06

           Step           Time
       35645000    71290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17616e+04    5.98857e+04    4.13398e+04    3.78810e+03   -9.56385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81633e+04    3.77712e+05    9.52092e+05   -5.81383e+04   -7.31234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08512e+04   -5.86445e+06    1.18261e+06   -4.68184e+06   -4.05546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12933e+02   -2.10941e+02    5.12122e+01    5.35123e-06

           Step           Time
       35650000    71300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17402e+04    5.97385e+04    4.13947e+04    3.63213e+03   -9.55587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84015e+04    3.78319e+05    9.45699e+05   -5.81637e+04   -7.30194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09592e+04   -5.85977e+06    1.18406e+06   -4.67571e+06   -4.05538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13318e+02   -2.11125e+02    2.31143e+01    5.39966e-06

           Step           Time
       35655000    71310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11462e+04    5.96090e+04    4.13370e+04    3.67221e+03   -9.66176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83119e+04    3.79176e+05    9.47850e+05   -5.82179e+04   -7.30648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07945e+04   -5.86246e+06    1.18431e+06   -4.67815e+06   -4.05534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13384e+02   -2.11518e+02    2.20583e+01    5.41243e-06

           Step           Time
       35660000    71320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17988e+04    5.97480e+04    4.10239e+04    3.75464e+03   -9.60283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81689e+04    3.78754e+05    9.45857e+05   -5.81008e+04   -7.30086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12298e+04   -5.85822e+06    1.18272e+06   -4.67551e+06   -4.05524e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.10669e+02   -4.17261e+01    5.36134e-06

           Step           Time
       35665000    71330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17533e+04    6.02644e+04    4.09934e+04    3.73446e+03   -9.69187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80000e+04    3.78104e+05    9.44181e+05   -5.81054e+04   -7.29822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09493e+04   -5.85804e+06    1.18040e+06   -4.67764e+06   -4.05517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12347e+02   -2.10703e+02   -5.58563e+01    5.37830e-06

           Step           Time
       35670000    71340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17139e+04    6.02699e+04    4.15584e+04    3.69121e+03   -9.58988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79971e+04    3.77816e+05    9.47880e+05   -5.81226e+04   -7.30801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09881e+04   -5.86381e+06    1.18071e+06   -4.68310e+06   -4.05504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12431e+02   -2.10827e+02   -5.79302e+01    5.39778e-06

           Step           Time
       35675000    71350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14444e+04    5.97289e+04    4.12443e+04    3.71221e+03   -9.72448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81662e+04    3.78563e+05    9.47492e+05   -5.81330e+04   -7.30415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12470e+04   -5.86041e+06    1.18398e+06   -4.67643e+06   -4.05500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13295e+02   -2.10903e+02   -9.03362e+00    5.27476e-06

           Step           Time
       35680000    71360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15128e+04    5.92910e+04    4.12998e+04    3.59830e+03   -9.70052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81313e+04    3.79261e+05    9.46567e+05   -5.81193e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10676e+04   -5.86250e+06    1.18314e+06   -4.67936e+06   -4.05496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.10803e+02   -4.46107e+01    5.39148e-06

           Step           Time
       35685000    71370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15832e+04    5.97449e+04    4.14620e+04    3.75439e+03   -9.74320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83316e+04    3.78098e+05    9.45509e+05   -5.81787e+04   -7.30189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11144e+04   -5.86022e+06    1.18175e+06   -4.67846e+06   -4.05484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.11234e+02   -9.10854e+00    5.38214e-06

           Step           Time
       35690000    71380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18918e+04    5.95277e+04    4.09424e+04    3.50603e+03   -9.69345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81307e+04    3.78737e+05    9.48491e+05   -5.81533e+04   -7.30655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10299e+04   -5.86214e+06    1.18191e+06   -4.68022e+06   -4.05477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12749e+02   -2.11049e+02   -6.46340e-01    5.38932e-06

           Step           Time
       35695000    71390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16702e+04    5.99845e+04    4.12587e+04    3.78478e+03   -9.68844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80958e+04    3.78365e+05    9.48465e+05   -5.81464e+04   -7.30506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09302e+04   -5.86034e+06    1.18301e+06   -4.67733e+06   -4.05466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13038e+02   -2.10999e+02    2.92549e+01    5.35073e-06

Writing checkpoint, step 35695700 at Thu Sep 12 06:20:34 2024


           Step           Time
       35700000    71400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13103e+04    5.99537e+04    4.08377e+04    3.61027e+03   -9.75657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82879e+04    3.77765e+05    9.44951e+05   -5.81642e+04   -7.30344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09209e+04   -5.86372e+06    1.18359e+06   -4.68013e+06   -4.05465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.11129e+02   -8.41488e+00    5.44316e-06

           Step           Time
       35705000    71410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20299e+04    5.98221e+04    4.11397e+04    3.65947e+03   -9.68016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81354e+04    3.78333e+05    9.42734e+05   -5.81263e+04   -7.29764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09606e+04   -5.85863e+06    1.18438e+06   -4.67426e+06   -4.05446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.10854e+02   -5.40882e+01    5.47145e-06

           Step           Time
       35710000    71420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13876e+04    5.99900e+04    4.11665e+04    3.83680e+03   -9.58074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84082e+04    3.77631e+05    9.49549e+05   -5.82837e+04   -7.30557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06782e+04   -5.86079e+06    1.18172e+06   -4.67906e+06   -4.05435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12699e+02   -2.11996e+02    7.45276e+01    5.42071e-06

           Step           Time
       35715000    71430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13950e+04    5.91818e+04    4.10806e+04    3.52397e+03   -9.61779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84177e+04    3.78334e+05    9.46724e+05   -5.81720e+04   -7.30316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10149e+04   -5.86127e+06    1.17978e+06   -4.68149e+06   -4.05436e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12185e+02   -2.11185e+02   -1.13265e+00    5.44789e-06

           Step           Time
       35720000    71440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20621e+04    5.92304e+04    4.09290e+04    3.64505e+03   -9.67423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83186e+04    3.78060e+05    9.47657e+05   -5.81730e+04   -7.30580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07381e+04   -5.86301e+06    1.18468e+06   -4.67832e+06   -4.05427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13482e+02   -2.11193e+02    3.05968e+01    5.33414e-06

           Step           Time
       35725000    71450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20181e+04    6.08949e+04    4.12397e+04    3.60279e+03   -9.60183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81763e+04    3.77069e+05    9.44046e+05   -5.81929e+04   -7.29829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12901e+04   -5.85775e+06    1.18329e+06   -4.67445e+06   -4.05406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13114e+02   -2.11337e+02   -3.80203e+01    5.33048e-06

           Step           Time
       35730000    71460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18004e+04    5.99146e+04    4.12284e+04    3.71779e+03   -9.68242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81548e+04    3.77133e+05    9.45563e+05   -5.81801e+04   -7.30390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10492e+04   -5.86320e+06    1.18262e+06   -4.68058e+06   -4.05416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12937e+02   -2.11244e+02   -1.83465e+01    5.31896e-06

           Step           Time
       35735000    71470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17563e+04    6.01560e+04    4.12199e+04    3.59750e+03   -9.62355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85599e+04    3.78418e+05    9.46395e+05   -5.81718e+04   -7.30359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13193e+04   -5.85996e+06    1.18351e+06   -4.67646e+06   -4.05403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13170e+02   -2.11184e+02    1.25859e+01    5.32758e-06

           Step           Time
       35740000    71480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17301e+04    6.06422e+04    4.08076e+04    3.69116e+03   -9.60789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81952e+04    3.77763e+05    9.45385e+05   -5.81009e+04   -7.29801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10622e+04   -5.85644e+06    1.18288e+06   -4.67357e+06   -4.05395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13004e+02   -2.10670e+02   -2.08548e+01    5.50792e-06

           Step           Time
       35745000    71490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16247e+04    6.01224e+04    4.09208e+04    3.75782e+03   -9.53518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81206e+04    3.77666e+05    9.49027e+05   -5.81218e+04   -7.30824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09931e+04   -5.86366e+06    1.17951e+06   -4.68416e+06   -4.05384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12113e+02   -2.10821e+02   -1.13739e+01    5.36707e-06

           Step           Time
       35750000    71500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14951e+04    6.10091e+04    4.11372e+04    3.83973e+03   -9.83253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80256e+04    3.77989e+05    9.44316e+05   -5.81116e+04   -7.30036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12653e+04   -5.85922e+06    1.18419e+06   -4.67503e+06   -4.05382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13353e+02   -2.10747e+02   -3.44197e+01    5.33271e-06

           Step           Time
       35755000    71510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16830e+04    5.96160e+04    4.07077e+04    3.74461e+03   -9.64561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80615e+04    3.77921e+05    9.47646e+05   -5.81943e+04   -7.30762e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07424e+04   -5.86534e+06    1.17741e+06   -4.68793e+06   -4.05369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11558e+02   -2.11347e+02   -1.16212e+01    5.29732e-06

           Step           Time
       35760000    71520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16867e+04    6.03860e+04    4.11660e+04    3.60569e+03   -9.49575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82699e+04    3.78014e+05    9.52349e+05   -5.81608e+04   -7.30911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09007e+04   -5.86039e+06    1.18054e+06   -4.67985e+06   -4.05351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12386e+02   -2.11104e+02    8.08660e+01    5.32647e-06

           Step           Time
       35765000    71530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17735e+04    6.00744e+04    4.11121e+04    3.79164e+03   -9.53188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83382e+04    3.77697e+05    9.43291e+05   -5.81838e+04   -7.29773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09545e+04   -5.85842e+06    1.18155e+06   -4.67687e+06   -4.05353e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12653e+02   -2.11271e+02   -7.24426e+01    5.25748e-06

           Step           Time
       35770000    71540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12959e+04    5.96537e+04    4.10597e+04    3.60192e+03   -9.50359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81855e+04    3.78639e+05    9.46921e+05   -5.81833e+04   -7.30934e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07983e+04   -5.86687e+06    1.18147e+06   -4.68540e+06   -4.05356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.11267e+02   -5.32080e+00    5.30052e-06

           Step           Time
       35775000    71550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15765e+04    6.00360e+04    4.14177e+04    3.56270e+03   -9.53078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82957e+04    3.77194e+05    9.44814e+05   -5.80843e+04   -7.30036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12578e+04   -5.85982e+06    1.18177e+06   -4.67804e+06   -4.05343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12712e+02   -2.10549e+02   -6.78976e+01    5.34731e-06

           Step           Time
       35780000    71560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18396e+04    6.03556e+04    4.10090e+04    3.75800e+03   -9.56249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78501e+04    3.78712e+05    9.45679e+05   -5.80520e+04   -7.30310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12950e+04   -5.86021e+06    1.18190e+06   -4.67831e+06   -4.05330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12746e+02   -2.10316e+02   -5.70392e+01    5.36805e-06

           Step           Time
       35785000    71570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13458e+04    6.01405e+04    4.11617e+04    3.70634e+03   -9.72499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81913e+04    3.78088e+05    9.48492e+05   -5.80636e+04   -7.30254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11428e+04   -5.85806e+06    1.18130e+06   -4.67676e+06   -4.05325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12586e+02   -2.10400e+02   -3.32256e+00    5.32617e-06

           Step           Time
       35790000    71580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18775e+04    5.97797e+04    4.09338e+04    3.76973e+03   -9.56021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81656e+04    3.77421e+05    9.52676e+05   -5.81779e+04   -7.31049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08634e+04   -5.86274e+06    1.18292e+06   -4.67982e+06   -4.05319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.11228e+02    5.33268e+01    5.30894e-06

           Step           Time
       35795000    71590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19037e+04    6.02163e+04    4.11322e+04    3.63595e+03   -9.70507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81638e+04    3.77447e+05    9.42945e+05   -5.82431e+04   -7.29866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12057e+04   -5.85996e+06    1.18226e+06   -4.67770e+06   -4.05312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12841e+02   -2.11701e+02   -3.77264e+01    5.37594e-06

           Step           Time
       35800000    71600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15535e+04    5.99853e+04    4.12596e+04    3.55331e+03   -9.55284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82798e+04    3.78191e+05    9.44926e+05   -5.80816e+04   -7.30097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11437e+04   -5.85971e+06    1.18402e+06   -4.67569e+06   -4.05311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13307e+02   -2.10530e+02   -1.64193e+01    5.40040e-06

           Step           Time
       35805000    71610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16439e+04    6.03762e+04    4.08233e+04    3.58774e+03   -9.73347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80962e+04    3.78305e+05    9.49715e+05   -5.81907e+04   -7.30666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10707e+04   -5.86097e+06    1.18313e+06   -4.67784e+06   -4.05303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13071e+02   -2.11321e+02    1.22312e+01    5.33374e-06

           Step           Time
       35810000    71620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16749e+04    6.06158e+04    4.09073e+04    3.69331e+03   -9.46575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80989e+04    3.77941e+05    9.43763e+05   -5.80813e+04   -7.29505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11102e+04   -5.85480e+06    1.18428e+06   -4.67051e+06   -4.05287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13376e+02   -2.10528e+02   -3.53538e+01    5.39411e-06

           Step           Time
       35815000    71630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15330e+04    5.98986e+04    4.11328e+04    3.73562e+03   -9.59113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81040e+04    3.76853e+05    9.43079e+05   -5.81159e+04   -7.30058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10186e+04   -5.86294e+06    1.18103e+06   -4.68191e+06   -4.05281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12516e+02   -2.10779e+02   -1.21556e+02    5.35569e-06

           Step           Time
       35820000    71640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11657e+04    5.99030e+04    4.12776e+04    3.60355e+03   -9.70219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83908e+04    3.76157e+05    9.45443e+05   -5.81774e+04   -7.30153e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08712e+04   -5.86260e+06    1.18616e+06   -4.67643e+06   -4.05290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13874e+02   -2.11225e+02    3.17017e+01    5.43082e-06

           Step           Time
       35825000    71650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14521e+04    6.01565e+04    4.11845e+04    3.54455e+03   -9.61361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81138e+04    3.77707e+05    9.51171e+05   -5.82082e+04   -7.30545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10815e+04   -5.85886e+06    1.17984e+06   -4.67902e+06   -4.05269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12201e+02   -2.11448e+02    7.15967e+01    5.26755e-06

           Step           Time
       35830000    71660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18150e+04    6.03110e+04    4.11381e+04    3.67207e+03   -9.65632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83051e+04    3.76931e+05    9.49158e+05   -5.80876e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10613e+04   -5.86067e+06    1.18236e+06   -4.67832e+06   -4.05252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.10574e+02    1.83973e+01    5.39858e-06

           Step           Time
       35835000    71670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17822e+04    5.94979e+04    4.13028e+04    3.64279e+03   -9.60914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79000e+04    3.77443e+05    9.48443e+05   -5.81267e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12641e+04   -5.86189e+06    1.17813e+06   -4.68376e+06   -4.05255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11749e+02   -2.10857e+02   -4.64691e+01    5.44151e-06

           Step           Time
       35840000    71680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14042e+04    6.02740e+04    4.11299e+04    3.72224e+03   -9.54116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81025e+04    3.77515e+05    9.51345e+05   -5.81851e+04   -7.30779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13186e+04   -5.86070e+06    1.18226e+06   -4.67844e+06   -4.05235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12841e+02   -2.11280e+02    8.39263e+01    5.42987e-06

           Step           Time
       35845000    71690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19455e+04    5.99859e+04    4.14726e+04    3.73386e+03   -9.42729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81536e+04    3.77421e+05    9.49558e+05   -5.81696e+04   -7.30761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10569e+04   -5.86188e+06    1.18427e+06   -4.67761e+06   -4.05241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13372e+02   -2.11168e+02   -1.59338e+01    5.34554e-06

           Step           Time
       35850000    71700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15698e+04    6.03902e+04    4.14944e+04    3.70907e+03   -9.68083e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81663e+04    3.77392e+05    9.45871e+05   -5.82171e+04   -7.30294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10505e+04   -5.86119e+06    1.18405e+06   -4.67714e+06   -4.05236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.11512e+02   -7.43460e+00    5.29234e-06

           Step           Time
       35855000    71710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16177e+04    5.99228e+04    4.12820e+04    3.56779e+03   -9.82734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83011e+04    3.77698e+05    9.43746e+05   -5.82073e+04   -7.30196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10631e+04   -5.86280e+06    1.18166e+06   -4.68114e+06   -4.05221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12682e+02   -2.11442e+02   -3.34634e+01    5.30704e-06

           Step           Time
       35860000    71720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18354e+04    5.94524e+04    4.11350e+04    3.65723e+03   -9.62680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81084e+04    3.78158e+05    9.49503e+05   -5.81496e+04   -7.30214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11707e+04   -5.85690e+06    1.18163e+06   -4.67527e+06   -4.05215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12673e+02   -2.11023e+02    4.77929e+01    5.36114e-06

Writing checkpoint, step 35864000 at Thu Sep 12 06:35:34 2024


           Step           Time
       35865000    71730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15290e+04    6.02635e+04    4.10995e+04    3.60801e+03   -9.68499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80143e+04    3.77930e+05    9.48630e+05   -5.81282e+04   -7.30850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07461e+04   -5.86449e+06    1.18144e+06   -4.68305e+06   -4.05206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.10868e+02    2.14675e+00    5.32035e-06

           Step           Time
       35870000    71740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15733e+04    6.00596e+04    4.11548e+04    3.76101e+03   -9.66453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83179e+04    3.77825e+05    9.52498e+05   -5.81731e+04   -7.31036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08634e+04   -5.86214e+06    1.18248e+06   -4.67966e+06   -4.05202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.11193e+02    8.90668e+01    5.22470e-06

           Step           Time
       35875000    71750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17303e+04    6.07573e+04    4.14481e+04    3.56464e+03   -9.68294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83743e+04    3.77446e+05    9.49861e+05   -5.81539e+04   -7.30734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11998e+04   -5.86079e+06    1.18117e+06   -4.67962e+06   -4.05188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12552e+02   -2.11054e+02    6.65579e+01    5.35455e-06

           Step           Time
       35880000    71760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17772e+04    6.02124e+04    4.10642e+04    3.56405e+03   -9.60966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83454e+04    3.77225e+05    9.47636e+05   -5.81924e+04   -7.30712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08652e+04   -5.86423e+06    1.18502e+06   -4.67921e+06   -4.05189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13571e+02   -2.11333e+02   -6.63278e+00    5.40912e-06

           Step           Time
       35885000    71770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19821e+04    5.99471e+04    4.10818e+04    3.68327e+03   -9.55327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81211e+04    3.77885e+05    9.50487e+05   -5.81106e+04   -7.30849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13348e+04   -5.86163e+06    1.18595e+06   -4.67568e+06   -4.05179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13817e+02   -2.10740e+02    4.10640e+01    5.38812e-06

           Step           Time
       35890000    71780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16680e+04    6.00478e+04    4.11273e+04    3.71355e+03   -9.71675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81553e+04    3.77449e+05    9.42838e+05   -5.81173e+04   -7.29972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13783e+04   -5.86117e+06    1.18816e+06   -4.67301e+06   -4.05172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14402e+02   -2.10789e+02   -6.44360e+01    5.33771e-06

           Step           Time
       35895000    71790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17354e+04    5.97976e+04    4.10198e+04    3.65777e+03   -9.64132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82606e+04    3.79225e+05    9.44814e+05   -5.81521e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14845e+04   -5.86040e+06    1.18508e+06   -4.67533e+06   -4.05158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13587e+02   -2.11041e+02   -4.72791e+01    5.35182e-06

           Step           Time
       35900000    71800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16930e+04    6.05749e+04    4.13125e+04    3.63640e+03   -9.70115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81480e+04    3.77279e+05    9.51243e+05   -5.81898e+04   -7.30878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11124e+04   -5.86167e+06    1.18359e+06   -4.67808e+06   -4.05143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13192e+02   -2.11315e+02    4.85413e+01    5.33552e-06

           Step           Time
       35905000    71810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18962e+04    6.01465e+04    4.09010e+04    3.69298e+03   -9.56404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80709e+04    3.77795e+05    9.42301e+05   -5.81461e+04   -7.30151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10205e+04   -5.86340e+06    1.18355e+06   -4.67985e+06   -4.05142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13181e+02   -2.10998e+02   -9.35420e+01    5.29259e-06

           Step           Time
       35910000    71820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18432e+04    6.05093e+04    4.11154e+04    3.67747e+03   -9.59955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82688e+04    3.77988e+05    9.51767e+05   -5.81470e+04   -7.31255e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11061e+04   -5.86402e+06    1.18193e+06   -4.68209e+06   -4.05125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12754e+02   -2.11004e+02    2.38023e+01    5.32934e-06

           Step           Time
       35915000    71830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17625e+04    6.09037e+04    4.10314e+04    3.53403e+03   -9.65809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81202e+04    3.76958e+05    9.48271e+05   -5.81683e+04   -7.30017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13034e+04   -5.85611e+06    1.18580e+06   -4.67031e+06   -4.05122e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13777e+02   -2.11158e+02    6.01095e+01    5.32828e-06

           Step           Time
       35920000    71840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11758e+04    5.96715e+04    4.10118e+04    3.72859e+03   -9.60961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83343e+04    3.78724e+05    9.50278e+05   -5.81679e+04   -7.31286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09802e+04   -5.86674e+06    1.18195e+06   -4.68479e+06   -4.05115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12759e+02   -2.11156e+02    2.57788e+01    5.36612e-06

           Step           Time
       35925000    71850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11921e+04    6.00622e+04    4.14123e+04    3.67932e+03   -9.55406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80172e+04    3.78558e+05    9.49760e+05   -5.81645e+04   -7.30985e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11933e+04   -5.86369e+06    1.18105e+06   -4.68264e+06   -4.05100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12522e+02   -2.11131e+02    3.98499e+00    5.29558e-06

           Step           Time
       35930000    71860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15556e+04    6.03047e+04    4.08307e+04    3.45892e+03   -9.45987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80636e+04    3.77892e+05    9.44012e+05   -5.81882e+04   -7.29944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09428e+04   -5.86003e+06    1.18380e+06   -4.67623e+06   -4.05093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.11303e+02   -5.22868e+01    5.42471e-06

           Step           Time
       35935000    71870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15502e+04    6.00505e+04    4.11770e+04    3.60257e+03   -9.45446e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81527e+04    3.77775e+05    9.44884e+05   -5.80957e+04   -7.30166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14411e+04   -5.86057e+06    1.18373e+06   -4.67684e+06   -4.05087e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.10632e+02   -5.85118e+01    5.38912e-06

           Step           Time
       35940000    71880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13900e+04    6.00694e+04    4.12484e+04    3.73141e+03   -9.64861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82451e+04    3.78768e+05    9.47583e+05   -5.80635e+04   -7.30211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11173e+04   -5.85767e+06    1.18207e+06   -4.67560e+06   -4.05081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12791e+02   -2.10399e+02   -1.07785e+01    5.38533e-06

           Step           Time
       35945000    71890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15009e+04    6.02522e+04    4.12600e+04    3.48950e+03   -9.73369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82215e+04    3.78371e+05    9.45617e+05   -5.81654e+04   -7.30376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09127e+04   -5.86203e+06    1.18408e+06   -4.67796e+06   -4.05071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13321e+02   -2.11138e+02   -4.32406e+01    5.34760e-06

           Step           Time
       35950000    71900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13838e+04    6.05153e+04    4.09885e+04    3.74543e+03   -9.68931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83432e+04    3.78075e+05    9.47627e+05   -5.81391e+04   -7.30272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10763e+04   -5.85879e+06    1.18318e+06   -4.67561e+06   -4.05056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13085e+02   -2.10947e+02    2.86145e+01    5.28021e-06

           Step           Time
       35955000    71910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15819e+04    6.01613e+04    4.14246e+04    3.74368e+03   -9.73571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81641e+04    3.78266e+05    9.50396e+05   -5.81816e+04   -7.31035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10247e+04   -5.86350e+06    1.18070e+06   -4.68280e+06   -4.05046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12427e+02   -2.11255e+02    3.91030e+01    5.33026e-06

           Step           Time
       35960000    71920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16252e+04    6.03153e+04    4.13660e+04    3.76452e+03   -9.63695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82886e+04    3.78020e+05    9.48920e+05   -5.81396e+04   -7.30757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12895e+04   -5.86176e+06    1.18129e+06   -4.68047e+06   -4.05042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12583e+02   -2.10950e+02    1.98242e+01    5.32288e-06

           Step           Time
       35965000    71930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15609e+04    5.99997e+04    4.10449e+04    3.70702e+03   -9.49933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81287e+04    3.77454e+05    9.51536e+05   -5.81020e+04   -7.31007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08637e+04   -5.86338e+06    1.18101e+06   -4.68236e+06   -4.05033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.10678e+02    9.15564e+00    5.35389e-06

           Step           Time
       35970000    71940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16813e+04    6.07315e+04    4.09748e+04    3.70976e+03   -9.61620e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80848e+04    3.78088e+05    9.47624e+05   -5.81445e+04   -7.30333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13132e+04   -5.85889e+06    1.18368e+06   -4.67520e+06   -4.05028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13217e+02   -2.10986e+02   -3.69444e-01    5.26955e-06

           Step           Time
       35975000    71950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14489e+04    6.06535e+04    4.10445e+04    3.79813e+03   -9.58424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80318e+04    3.77296e+05    9.47010e+05   -5.82018e+04   -7.30750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07612e+04   -5.86524e+06    1.18137e+06   -4.68387e+06   -4.05020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.11401e+02   -2.31883e+01    5.41225e-06

           Step           Time
       35980000    71960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16728e+04    5.97930e+04    4.11726e+04    3.60827e+03   -9.56138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82631e+04    3.78498e+05    9.46794e+05   -5.81552e+04   -7.30617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08533e+04   -5.86324e+06    1.18265e+06   -4.68058e+06   -4.05014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12944e+02   -2.11063e+02   -4.64461e+00    5.30091e-06

           Step           Time
       35985000    71970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15160e+04    5.99974e+04    4.16578e+04    3.59853e+03   -9.67036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82561e+04    3.78263e+05    9.47380e+05   -5.81751e+04   -7.30375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11487e+04   -5.85978e+06    1.18176e+06   -4.67802e+06   -4.05005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12707e+02   -2.11208e+02   -1.60236e+01    5.39025e-06

           Step           Time
       35990000    71980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13984e+04    5.99921e+04    4.12692e+04    3.73973e+03   -9.81803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81358e+04    3.77654e+05    9.45963e+05   -5.81249e+04   -7.30420e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09474e+04   -5.86305e+06    1.17882e+06   -4.68422e+06   -4.05003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11932e+02   -2.10844e+02   -4.65846e+01    5.36226e-06

           Step           Time
       35995000    71990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20338e+04    5.97407e+04    4.12208e+04    3.59355e+03   -9.72118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85123e+04    3.77881e+05    9.46192e+05   -5.81142e+04   -7.30338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13911e+04   -5.86065e+06    1.18014e+06   -4.68050e+06   -4.04991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12281e+02   -2.10766e+02   -4.40414e+01    5.29272e-06

           Step           Time
       36000000    72000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18525e+04    5.96280e+04    4.11028e+04    3.74948e+03   -9.57871e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83266e+04    3.77097e+05    9.47175e+05   -5.81341e+04   -7.30366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12461e+04   -5.86119e+06    1.18081e+06   -4.68038e+06   -4.04991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12458e+02   -2.10910e+02   -1.81923e+01    5.42567e-06

           Step           Time
       36005000    72010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17012e+04    5.95022e+04    4.10095e+04    3.56359e+03   -9.83802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83972e+04    3.77231e+05    9.52226e+05   -5.81982e+04   -7.31188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08943e+04   -5.86539e+06    1.18498e+06   -4.68042e+06   -4.04976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13559e+02   -2.11375e+02    7.04781e+01    5.36446e-06

           Step           Time
       36010000    72020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20346e+04    5.97243e+04    4.10653e+04    3.68656e+03   -9.74959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79375e+04    3.77612e+05    9.42418e+05   -5.81664e+04   -7.30402e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09974e+04   -5.86646e+06    1.18145e+06   -4.68500e+06   -4.04966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12628e+02   -2.11144e+02   -1.15778e+02    5.31642e-06

           Step           Time
       36015000    72030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17638e+04    6.02030e+04    4.11121e+04    3.50690e+03   -9.80138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82088e+04    3.77038e+05    9.49631e+05   -5.81351e+04   -7.30696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08849e+04   -5.86255e+06    1.18080e+06   -4.68175e+06   -4.04952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12454e+02   -2.10918e+02    1.17950e+01    5.35368e-06

           Step           Time
       36020000    72040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12286e+04    5.98682e+04    4.17168e+04    3.65251e+03   -9.85112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81378e+04    3.77915e+05    9.45969e+05   -5.81028e+04   -7.30067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09150e+04   -5.85922e+06    1.18071e+06   -4.67851e+06   -4.04943e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12431e+02   -2.10684e+02   -2.47513e+01    5.35305e-06

           Step           Time
       36025000    72050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17659e+04    6.00406e+04    4.15854e+04    3.57383e+03   -9.79918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82976e+04    3.77409e+05    9.47272e+05   -5.81754e+04   -7.30590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09578e+04   -5.86297e+06    1.18371e+06   -4.67926e+06   -4.04937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13225e+02   -2.11210e+02   -9.94023e+00    5.35035e-06

           Step           Time
       36030000    72060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16046e+04    6.00175e+04    4.11286e+04    3.61098e+03   -9.69306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82392e+04    3.77157e+05    9.48418e+05   -5.82080e+04   -7.30749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09180e+04   -5.86430e+06    1.18513e+06   -4.67918e+06   -4.04927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13599e+02   -2.11447e+02   -1.39388e+01    5.32979e-06

Writing checkpoint, step 36031700 at Thu Sep 12 06:50:34 2024


           Step           Time
       36035000    72070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15745e+04    6.04213e+04    4.11401e+04    3.67839e+03   -9.58843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80388e+04    3.77649e+05    9.42568e+05   -5.81614e+04   -7.29717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13431e+04   -5.85851e+06    1.18287e+06   -4.67563e+06   -4.04919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13003e+02   -2.11108e+02   -2.88827e+01    5.34374e-06

           Step           Time
       36040000    72080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18273e+04    5.99795e+04    4.11635e+04    3.67930e+03   -9.72219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82261e+04    3.77908e+05    9.47301e+05   -5.81052e+04   -7.30048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12764e+04   -5.85694e+06    1.18351e+06   -4.67343e+06   -4.04919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13172e+02   -2.10701e+02   -1.66711e+01    5.38296e-06

           Step           Time
       36045000    72090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17796e+04    5.99665e+04    4.10051e+04    3.60799e+03   -9.70554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80848e+04    3.78092e+05    9.49158e+05   -5.81354e+04   -7.30986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10858e+04   -5.86492e+06    1.18358e+06   -4.68134e+06   -4.04916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13190e+02   -2.10920e+02   -2.13250e+01    5.42490e-06

           Step           Time
       36050000    72100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13515e+04    6.07728e+04    4.11473e+04    3.65572e+03   -9.66964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82804e+04    3.77377e+05    9.51477e+05   -5.82221e+04   -7.31021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11088e+04   -5.86293e+06    1.18176e+06   -4.68118e+06   -4.04898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12707e+02   -2.11549e+02    7.45521e+01    5.40304e-06

           Step           Time
       36055000    72110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14876e+04    6.09303e+04    4.10805e+04    3.77660e+03   -9.74911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82127e+04    3.77248e+05    9.47698e+05   -5.81469e+04   -7.30412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12264e+04   -5.86036e+06    1.18338e+06   -4.67698e+06   -4.04898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.11003e+02    2.11030e+01    5.50707e-06

           Step           Time
       36060000    72120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17156e+04    6.06143e+04    4.12242e+04    3.66181e+03   -9.65905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82045e+04    3.76608e+05    9.48818e+05   -5.82033e+04   -7.30514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10479e+04   -5.86110e+06    1.18725e+06   -4.67386e+06   -4.04893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14161e+02   -2.11412e+02    2.70125e+01    5.42551e-06

           Step           Time
       36065000    72130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17978e+04    6.00351e+04    4.12448e+04    3.60054e+03   -9.71304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83214e+04    3.77596e+05    9.48700e+05   -5.81463e+04   -7.30408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10403e+04   -5.85960e+06    1.18559e+06   -4.67401e+06   -4.04890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13723e+02   -2.10999e+02    2.37437e+01    5.36744e-06

           Step           Time
       36070000    72140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17528e+04    6.03444e+04    4.09722e+04    3.57775e+03   -9.72268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82279e+04    3.77028e+05    9.49857e+05   -5.81384e+04   -7.30600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10259e+04   -5.86107e+06    1.18111e+06   -4.67996e+06   -4.04867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12536e+02   -2.10942e+02    3.10257e+01    5.29706e-06

           Step           Time
       36075000    72150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14758e+04    5.99888e+04    4.11065e+04    3.76361e+03   -9.68796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82126e+04    3.78220e+05    9.51046e+05   -5.81866e+04   -7.30937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10117e+04   -5.86242e+06    1.18459e+06   -4.67782e+06   -4.04864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13459e+02   -2.11291e+02    5.10602e+01    5.36392e-06

           Step           Time
       36080000    72160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17373e+04    5.99538e+04    4.11439e+04    3.64620e+03   -9.55913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81527e+04    3.77865e+05    9.50762e+05   -5.81962e+04   -7.30833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07870e+04   -5.86204e+06    1.18030e+06   -4.68174e+06   -4.04856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12323e+02   -2.11361e+02    3.68965e+01    5.33265e-06

           Step           Time
       36085000    72170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15231e+04    5.99997e+04    4.09996e+04    3.58705e+03   -9.40721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84345e+04    3.76874e+05    9.43218e+05   -5.81697e+04   -7.29847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14450e+04   -5.85997e+06    1.18220e+06   -4.67777e+06   -4.04854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.11169e+02    1.15882e+01    5.39182e-06

           Step           Time
       36090000    72180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14989e+04    5.97499e+04    4.10301e+04    3.70843e+03   -9.71534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83349e+04    3.77273e+05    9.49373e+05   -5.82351e+04   -7.30776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07939e+04   -5.86395e+06    1.18124e+06   -4.68272e+06   -4.04841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12571e+02   -2.11643e+02    6.12709e+01    5.29769e-06

           Step           Time
       36095000    72190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15678e+04    6.07236e+04    4.09174e+04    3.64762e+03   -9.53272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80960e+04    3.77520e+05    9.50174e+05   -5.82041e+04   -7.30337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09934e+04   -5.85746e+06    1.18666e+06   -4.67080e+06   -4.04837e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14006e+02   -2.11418e+02    3.70610e+01    5.32955e-06

           Step           Time
       36100000    72200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17304e+04    6.02765e+04    4.13380e+04    3.60402e+03   -9.61777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81965e+04    3.77742e+05    9.43947e+05   -5.81629e+04   -7.30023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11371e+04   -5.86004e+06    1.18436e+06   -4.67568e+06   -4.04834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13396e+02   -2.11119e+02   -5.03400e+01    5.48428e-06

           Step           Time
       36105000    72210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14652e+04    6.02257e+04    4.13991e+04    3.64893e+03   -9.74382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82394e+04    3.78363e+05    9.55940e+05   -5.81559e+04   -7.31361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11643e+04   -5.86106e+06    1.18163e+06   -4.67944e+06   -4.04815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12673e+02   -2.11069e+02    1.13820e+02    5.39520e-06

           Step           Time
       36110000    72220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18252e+04    6.04986e+04    4.09568e+04    3.64206e+03   -9.66168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79657e+04    3.78518e+05    9.48891e+05   -5.81212e+04   -7.30397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12641e+04   -5.85819e+06    1.18228e+06   -4.67591e+06   -4.04811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.10817e+02    3.73904e+01    5.35154e-06

           Step           Time
       36115000    72230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19339e+04    6.02077e+04    4.08485e+04    3.55100e+03   -9.66487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81393e+04    3.77591e+05    9.50961e+05   -5.82613e+04   -7.30678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10805e+04   -5.86040e+06    1.18165e+06   -4.67874e+06   -4.04799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12680e+02   -2.11833e+02    4.86864e+01    5.34442e-06

           Step           Time
       36120000    72240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16829e+04    6.04627e+04    4.11683e+04    3.67000e+03   -9.71214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80947e+04    3.77636e+05    9.42577e+05   -5.81323e+04   -7.29592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12475e+04   -5.85723e+06    1.18562e+06   -4.67161e+06   -4.04797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13729e+02   -2.10897e+02   -6.83276e+01    5.40831e-06

           Step           Time
       36125000    72250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14916e+04    6.08186e+04    4.08565e+04    3.71759e+03   -9.62682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81179e+04    3.77316e+05    9.45344e+05   -5.81566e+04   -7.30110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10136e+04   -5.86021e+06    1.18745e+06   -4.67276e+06   -4.04790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14214e+02   -2.11074e+02    3.53586e+00    5.38034e-06

           Step           Time
       36130000    72260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12811e+04    6.01747e+04    4.11945e+04    3.47338e+03   -9.55685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83706e+04    3.78096e+05    9.45029e+05   -5.81114e+04   -7.30121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09712e+04   -5.86029e+06    1.18277e+06   -4.67752e+06   -4.04779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.10746e+02   -2.22904e+01    5.37103e-06

           Step           Time
       36135000    72270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22515e+04    5.98491e+04    4.12297e+04    3.50795e+03   -9.41679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78194e+04    3.77292e+05    9.49394e+05   -5.81996e+04   -7.30764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10686e+04   -5.86284e+06    1.18399e+06   -4.67885e+06   -4.04768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.11386e+02    3.35905e+00    5.35083e-06

           Step           Time
       36140000    72280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13719e+04    6.01098e+04    4.13428e+04    3.72848e+03   -9.69618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82082e+04    3.77656e+05    9.47615e+05   -5.80911e+04   -7.30322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14358e+04   -5.85954e+06    1.18348e+06   -4.67606e+06   -4.04755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.10599e+02   -5.86132e-01    5.44856e-06

           Step           Time
       36145000    72290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12185e+04    5.98248e+04    4.10051e+04    3.67850e+03   -9.61854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83573e+04    3.77378e+05    9.47436e+05   -5.81125e+04   -7.30557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12268e+04   -5.86318e+06    1.18104e+06   -4.68213e+06   -4.04762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12519e+02   -2.10754e+02   -3.75383e+00    5.36586e-06

           Step           Time
       36150000    72300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14024e+04    5.99601e+04    4.10922e+04    3.52232e+03   -9.45983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82931e+04    3.77535e+05    9.51093e+05   -5.82210e+04   -7.31305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08191e+04   -5.86701e+06    1.18244e+06   -4.68458e+06   -4.04751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.11541e+02    4.80354e+01    5.39637e-06

           Step           Time
       36155000    72310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15502e+04    5.97084e+04    4.13075e+04    3.64992e+03   -9.57154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84153e+04    3.77340e+05    9.50595e+05   -5.81949e+04   -7.31315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07212e+04   -5.86763e+06    1.18185e+06   -4.68578e+06   -4.04734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12732e+02   -2.11351e+02    4.18439e+01    5.38057e-06

           Step           Time
       36160000    72320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14559e+04    5.99115e+04    4.12639e+04    3.74867e+03   -9.85668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82530e+04    3.77730e+05    9.48831e+05   -5.81495e+04   -7.30560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10563e+04   -5.86135e+06    1.18342e+06   -4.67794e+06   -4.04739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13147e+02   -2.11022e+02    2.41193e+01    5.46797e-06

           Step           Time
       36165000    72330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16713e+04    6.01507e+04    4.12579e+04    3.67278e+03   -9.67842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82505e+04    3.77561e+05    9.49384e+05   -5.81434e+04   -7.30606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11206e+04   -5.86081e+06    1.18284e+06   -4.67797e+06   -4.04729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12994e+02   -2.10978e+02    9.68946e+00    5.32375e-06

           Step           Time
       36170000    72340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14374e+04    6.00334e+04    4.12293e+04    3.62327e+03   -9.59068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83637e+04    3.77385e+05    9.47467e+05   -5.81834e+04   -7.30982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09751e+04   -5.86708e+06    1.18198e+06   -4.68510e+06   -4.04715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.11268e+02    1.62905e+01    5.36371e-06

           Step           Time
       36175000    72350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17890e+04    6.02521e+04    4.08864e+04    3.64353e+03   -9.77638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82626e+04    3.77593e+05    9.42951e+05   -5.81483e+04   -7.29972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08603e+04   -5.86140e+06    1.18333e+06   -4.67807e+06   -4.04706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.11014e+02   -5.59469e+01    5.38970e-06

           Step           Time
       36180000    72360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16356e+04    6.00825e+04    4.11959e+04    3.57108e+03   -9.56573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82363e+04    3.77379e+05    9.50100e+05   -5.81707e+04   -7.30854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10724e+04   -5.86301e+06    1.17833e+06   -4.68468e+06   -4.04687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11802e+02   -2.11176e+02    7.97059e+00    5.27007e-06

           Step           Time
       36185000    72370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18742e+04    6.05884e+04    4.10464e+04    3.68440e+03   -9.51735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81155e+04    3.77569e+05    9.48616e+05   -5.81425e+04   -7.30626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12261e+04   -5.86120e+06    1.18337e+06   -4.67783e+06   -4.04681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.10972e+02   -1.94873e-01    5.31619e-06

           Step           Time
       36190000    72380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17669e+04    5.98739e+04    4.10535e+04    3.68489e+03   -9.72913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81735e+04    3.76958e+05    9.51908e+05   -5.81714e+04   -7.30824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13044e+04   -5.86141e+06    1.18337e+06   -4.67804e+06   -4.04679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.11181e+02    4.52080e+01    5.33475e-06

           Step           Time
       36195000    72390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16208e+04    5.98964e+04    4.07270e+04    3.74322e+03   -9.54150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81913e+04    3.77276e+05    9.50301e+05   -5.82031e+04   -7.30939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08265e+04   -5.86456e+06    1.17921e+06   -4.68534e+06   -4.04663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12035e+02   -2.11411e+02    3.94795e+00    5.42218e-06

           Step           Time
       36200000    72400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14462e+04    6.02385e+04    4.12936e+04    3.63777e+03   -9.66318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84129e+04    3.77051e+05    9.51482e+05   -5.81661e+04   -7.30853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11457e+04   -5.86165e+06    1.18437e+06   -4.67728e+06   -4.04661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13399e+02   -2.11143e+02    5.10533e+01    5.46500e-06

Writing checkpoint, step 36200200 at Thu Sep 12 07:05:34 2024


           Step           Time
       36205000    72410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09972e+04    6.04570e+04    4.08071e+04    3.81561e+03   -9.61560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84492e+04    3.77269e+05    9.50225e+05   -5.81210e+04   -7.30962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11246e+04   -5.86422e+06    1.18210e+06   -4.68211e+06   -4.04648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.10816e+02    5.90024e+01    5.30853e-06

           Step           Time
       36210000    72420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15542e+04    6.03001e+04    4.07269e+04    3.70676e+03   -9.63110e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83746e+04    3.77018e+05    9.47202e+05   -5.81169e+04   -7.30367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11310e+04   -5.86140e+06    1.18399e+06   -4.67741e+06   -4.04644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.10786e+02    1.82929e+00    5.39902e-06

           Step           Time
       36215000    72430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19529e+04    6.04609e+04    4.10890e+04    3.61688e+03   -9.54881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82668e+04    3.77859e+05    9.47353e+05   -5.81801e+04   -7.30447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10880e+04   -5.86051e+06    1.18299e+06   -4.67752e+06   -4.04630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.11244e+02   -1.55914e+00    5.41473e-06

           Step           Time
       36220000    72440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18020e+04    6.00268e+04    4.12906e+04    3.56251e+03   -9.53047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80557e+04    3.77294e+05    9.47778e+05   -5.81552e+04   -7.30253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11427e+04   -5.85927e+06    1.18138e+06   -4.67788e+06   -4.04627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12609e+02   -2.11063e+02    1.91687e+01    5.39419e-06

           Step           Time
       36225000    72450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16549e+04    6.05262e+04    4.12806e+04    3.69442e+03   -9.93333e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82578e+04    3.77044e+05    9.46544e+05   -5.81899e+04   -7.30425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11322e+04   -5.86224e+06    1.18312e+06   -4.67912e+06   -4.04626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.11315e+02    2.32138e+00    5.46658e-06

           Step           Time
       36230000    72460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15297e+04    5.98477e+04    4.11855e+04    3.76173e+03   -9.50718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82093e+04    3.77735e+05    9.48762e+05   -5.81394e+04   -7.30568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11535e+04   -5.86114e+06    1.18269e+06   -4.67844e+06   -4.04618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12956e+02   -2.10949e+02    1.31540e+00    5.49117e-06

           Step           Time
       36235000    72470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15948e+04    5.97863e+04    4.09512e+04    3.64799e+03   -9.47109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81841e+04    3.76677e+05    9.48062e+05   -5.81723e+04   -7.30576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10513e+04   -5.86345e+06    1.18074e+06   -4.68271e+06   -4.04611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12438e+02   -2.11187e+02   -4.74813e+01    5.31463e-06

           Step           Time
       36240000    72480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16118e+04    5.96383e+04    4.11526e+04    3.47545e+03   -9.91615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83902e+04    3.77029e+05    9.48266e+05   -5.81631e+04   -7.30738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10463e+04   -5.86485e+06    1.17926e+06   -4.68559e+06   -4.04591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12047e+02   -2.11121e+02    2.22356e+00    5.28522e-06

           Step           Time
       36245000    72490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18459e+04    5.96880e+04    4.10697e+04    3.59480e+03   -9.55326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79727e+04    3.76947e+05    9.48213e+05   -5.81735e+04   -7.30377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11870e+04   -5.86098e+06    1.17927e+06   -4.68171e+06   -4.04592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12049e+02   -2.11196e+02    6.12480e+00    5.47776e-06

           Step           Time
       36250000    72500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16990e+04    6.03118e+04    4.11184e+04    3.80453e+03   -9.58766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84673e+04    3.77677e+05    9.45605e+05   -5.81506e+04   -7.30124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13312e+04   -5.85896e+06    1.18280e+06   -4.67617e+06   -4.04584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.11030e+02    2.16748e+01    5.39432e-06

           Step           Time
       36255000    72510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15332e+04    6.00399e+04    4.12046e+04    3.70454e+03   -9.62318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84049e+04    3.76937e+05    9.49168e+05   -5.81862e+04   -7.30824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10547e+04   -5.86400e+06    1.18600e+06   -4.67800e+06   -4.04581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13831e+02   -2.11288e+02    2.98632e+01    5.37319e-06

           Step           Time
       36260000    72520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18686e+04    6.09353e+04    4.12303e+04    3.72787e+03   -9.53098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81743e+04    3.77417e+05    9.47862e+05   -5.80782e+04   -7.30097e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10533e+04   -5.85631e+06    1.18525e+06   -4.67106e+06   -4.04575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13631e+02   -2.10506e+02    2.22183e-01    5.42921e-06

           Step           Time
       36265000    72530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19026e+04    6.03232e+04    4.11286e+04    3.81076e+03   -9.45460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81518e+04    3.76815e+05    9.47829e+05   -5.81852e+04   -7.30166e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12565e+04   -5.85809e+06    1.18477e+06   -4.67331e+06   -4.04560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13505e+02   -2.11281e+02    4.86777e+01    5.38373e-06

           Step           Time
       36270000    72540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10898e+04    5.99964e+04    4.13163e+04    3.65185e+03   -9.54192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83551e+04    3.77838e+05    9.49294e+05   -5.81394e+04   -7.30695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12140e+04   -5.86188e+06    1.18270e+06   -4.67918e+06   -4.04560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.10949e+02    1.20668e+00    5.45161e-06

           Step           Time
       36275000    72550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18538e+04    5.95819e+04    4.12014e+04    3.66337e+03   -9.61947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80464e+04    3.78104e+05    9.46909e+05   -5.81386e+04   -7.30897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12218e+04   -5.86615e+06    1.18133e+06   -4.68482e+06   -4.04555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12594e+02   -2.10943e+02   -4.15657e+01    5.49781e-06

           Step           Time
       36280000    72560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18589e+04    6.01153e+04    4.10281e+04    3.95098e+03   -9.73022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81491e+04    3.77930e+05    9.45835e+05   -5.82078e+04   -7.29895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11243e+04   -5.85689e+06    1.18280e+06   -4.67409e+06   -4.04537e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.11445e+02   -1.54489e+01    5.37007e-06

           Step           Time
       36285000    72570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18971e+04    5.99509e+04    4.11877e+04    3.62808e+03   -9.66463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81915e+04    3.77536e+05    9.48276e+05   -5.82035e+04   -7.30588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12318e+04   -5.86184e+06    1.18604e+06   -4.67580e+06   -4.04534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13841e+02   -2.11413e+02    1.07061e+01    5.38827e-06

           Step           Time
       36290000    72580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17547e+04    6.03214e+04    4.10179e+04    3.57155e+03   -9.68397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81371e+04    3.77770e+05    9.47163e+05   -5.81575e+04   -7.30108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10923e+04   -5.85810e+06    1.18130e+06   -4.67679e+06   -4.04515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12588e+02   -2.11080e+02   -4.35275e+00    5.40832e-06

           Step           Time
       36295000    72590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15935e+04    6.03718e+04    4.11874e+04    3.60527e+03   -9.60687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80651e+04    3.77360e+05    9.53587e+05   -5.81399e+04   -7.31343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09098e+04   -5.86450e+06    1.18050e+06   -4.68400e+06   -4.04512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12374e+02   -2.10952e+02    6.97274e+00    5.50427e-06

           Step           Time
       36300000    72600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16586e+04    6.11025e+04    4.10129e+04    3.56591e+03   -9.69502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81221e+04    3.77634e+05    9.49341e+05   -5.81256e+04   -7.30219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10501e+04   -5.85652e+06    1.18334e+06   -4.67318e+06   -4.04506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.10849e+02    3.59432e+01    5.47752e-06

           Step           Time
       36305000    72610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17167e+04    6.04110e+04    4.14859e+04    3.66124e+03   -9.67473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80993e+04    3.78287e+05    9.46611e+05   -5.81796e+04   -7.30157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12404e+04   -5.85791e+06    1.18291e+06   -4.67500e+06   -4.04493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.11240e+02    2.02006e+00    5.33677e-06

           Step           Time
       36310000    72620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16225e+04    6.05433e+04    4.11840e+04    3.74333e+03   -9.82061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81058e+04    3.77746e+05    9.48188e+05   -5.82136e+04   -7.30502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09891e+04   -5.86093e+06    1.18234e+06   -4.67859e+06   -4.04487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12861e+02   -2.11487e+02    2.66998e-01    5.48413e-06

           Step           Time
       36315000    72630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19216e+04    6.04109e+04    4.09934e+04    3.73753e+03   -9.54690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78663e+04    3.77319e+05    9.52165e+05   -5.82090e+04   -7.30883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13965e+04   -5.86077e+06    1.18420e+06   -4.67657e+06   -4.04470e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13354e+02   -2.11454e+02    5.62588e+01    5.42590e-06

           Step           Time
       36320000    72640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14531e+04    6.03121e+04    4.07865e+04    3.70137e+03   -9.36371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81115e+04    3.77471e+05    9.51868e+05   -5.81317e+04   -7.31103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07330e+04   -5.86409e+06    1.18285e+06   -4.68124e+06   -4.04466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12997e+02   -2.10893e+02    3.90188e+01    5.41098e-06

           Step           Time
       36325000    72650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15867e+04    6.02652e+04    4.08613e+04    3.58535e+03   -9.68086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82727e+04    3.77579e+05    9.48508e+05   -5.81738e+04   -7.30642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12071e+04   -5.86241e+06    1.17959e+06   -4.68282e+06   -4.04451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12135e+02   -2.11199e+02    2.43894e+01    5.39943e-06

           Step           Time
       36330000    72660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21573e+04    5.93385e+04    4.10516e+04    3.68218e+03   -9.51969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81255e+04    3.78677e+05    9.46331e+05   -5.82008e+04   -7.30437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11019e+04   -5.86162e+06    1.18339e+06   -4.67823e+06   -4.04451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13140e+02   -2.11395e+02   -5.73765e+01    5.49697e-06

           Step           Time
       36335000    72670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13739e+04    5.96756e+04    4.06664e+04    3.74415e+03   -9.53992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81065e+04    3.78643e+05    9.48775e+05   -5.81242e+04   -7.31002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08265e+04   -5.86587e+06    1.17997e+06   -4.68590e+06   -4.04445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12235e+02   -2.10838e+02   -4.07563e+01    5.37854e-06

           Step           Time
       36340000    72680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15552e+04    6.00371e+04    4.13684e+04    3.74274e+03   -9.72665e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84359e+04    3.77501e+05    9.48065e+05   -5.81321e+04   -7.30287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12074e+04   -5.85882e+06    1.18628e+06   -4.67254e+06   -4.04437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13905e+02   -2.10896e+02    7.03023e-01    5.49145e-06

           Step           Time
       36345000    72690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16194e+04    6.00271e+04    4.13884e+04    3.81656e+03   -9.55302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82397e+04    3.76904e+05    9.51796e+05   -5.81801e+04   -7.30588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09076e+04   -5.85891e+06    1.18167e+06   -4.67724e+06   -4.04430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12685e+02   -2.11244e+02    5.96248e+01    5.34286e-06

           Step           Time
       36350000    72700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19297e+04    5.92987e+04    4.10583e+04    3.64606e+03   -9.55298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82163e+04    3.77882e+05    9.47041e+05   -5.81829e+04   -7.30569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12910e+04   -5.86307e+06    1.18305e+06   -4.68002e+06   -4.04426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.11264e+02   -3.01395e+01    5.36439e-06

           Step           Time
       36355000    72710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13154e+04    6.02950e+04    4.08829e+04    3.59535e+03   -9.59103e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83548e+04    3.78249e+05    9.48629e+05   -5.81466e+04   -7.30556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06981e+04   -5.86128e+06    1.18346e+06   -4.67782e+06   -4.04411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13159e+02   -2.11001e+02   -1.27758e-01    5.44702e-06

           Step           Time
       36360000    72720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14079e+04    5.98739e+04    4.10950e+04    3.57801e+03   -9.45381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81907e+04    3.78163e+05    9.52362e+05   -5.81906e+04   -7.31401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09571e+04   -5.86603e+06    1.18088e+06   -4.68515e+06   -4.04401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12474e+02   -2.11320e+02   -3.93901e+00    5.43281e-06

           Step           Time
       36365000    72730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14472e+04    5.98337e+04    4.08671e+04    3.58155e+03   -9.48532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80117e+04    3.77571e+05    9.44043e+05   -5.81300e+04   -7.30168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08544e+04   -5.86309e+06    1.18197e+06   -4.68112e+06   -4.04402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12763e+02   -2.10881e+02   -7.30866e+01    5.43459e-06

Writing checkpoint, step 36368700 at Thu Sep 12 07:20:33 2024


           Step           Time
       36370000    72740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11171e+04    6.06438e+04    4.13497e+04    3.57901e+03   -9.62401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80067e+04    3.77399e+05    9.44254e+05   -5.81394e+04   -7.30021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12179e+04   -5.86040e+06    1.17960e+06   -4.68080e+06   -4.04387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12138e+02   -2.10949e+02   -4.41179e+01    5.48529e-06

           Step           Time
       36375000    72750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20595e+04    5.97048e+04    4.12119e+04    3.60379e+03   -9.68018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82004e+04    3.78844e+05    9.50687e+05   -5.81746e+04   -7.30805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10050e+04   -5.86059e+06    1.18614e+06   -4.67445e+06   -4.04380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13868e+02   -2.11204e+02    5.95384e+01    5.43675e-06

           Step           Time
       36380000    72760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16561e+04    6.05551e+04    4.11537e+04    3.65239e+03   -9.66880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81780e+04    3.78391e+05    9.48661e+05   -5.81443e+04   -7.30584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09201e+04   -5.86048e+06    1.18279e+06   -4.67770e+06   -4.04372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12981e+02   -2.10984e+02    3.16900e+01    5.38025e-06

           Step           Time
       36385000    72770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15678e+04    5.98201e+04    4.10570e+04    3.63373e+03   -9.62114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82477e+04    3.78220e+05    9.46892e+05   -5.81182e+04   -7.30243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11410e+04   -5.85958e+06    1.18314e+06   -4.67644e+06   -4.04361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.10795e+02   -1.77970e+01    5.44902e-06

           Step           Time
       36390000    72780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15064e+04    6.00681e+04    4.09114e+04    3.61966e+03   -9.67555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83892e+04    3.78980e+05    9.47805e+05   -5.81968e+04   -7.30629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09509e+04   -5.86193e+06    1.18520e+06   -4.67673e+06   -4.04351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13619e+02   -2.11365e+02   -5.52531e+00    5.43171e-06

           Step           Time
       36395000    72790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16761e+04    6.03992e+04    4.10324e+04    3.67575e+03   -9.66925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82703e+04    3.78194e+05    9.41956e+05   -5.81349e+04   -7.29749e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12517e+04   -5.85884e+06    1.18524e+06   -4.67361e+06   -4.04343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13628e+02   -2.10916e+02   -4.86775e+01    5.49968e-06

           Step           Time
       36400000    72800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18031e+04    6.03001e+04    4.11092e+04    3.68202e+03   -9.42501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82076e+04    3.78474e+05    9.46157e+05   -5.81573e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11598e+04   -5.86010e+06    1.18184e+06   -4.67826e+06   -4.04328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12730e+02   -2.11078e+02   -2.63452e+01    5.42413e-06

           Step           Time
       36405000    72810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18690e+04    6.02966e+04    4.08615e+04    3.65861e+03   -9.44341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81609e+04    3.78154e+05    9.48824e+05   -5.81438e+04   -7.30326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12816e+04   -5.85775e+06    1.18416e+06   -4.67358e+06   -4.04321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13344e+02   -2.10981e+02    3.89167e+01    5.37015e-06

           Step           Time
       36410000    72820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18137e+04    5.98885e+04    4.09709e+04    3.51571e+03   -9.87050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81910e+04    3.77991e+05    9.47398e+05   -5.81586e+04   -7.30707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11757e+04   -5.86416e+06    1.18447e+06   -4.67968e+06   -4.04320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.11088e+02   -3.72697e+00    5.41124e-06

           Step           Time
       36415000    72830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15865e+04    5.96626e+04    4.10547e+04    3.58473e+03   -9.68438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84266e+04    3.77863e+05    9.43408e+05   -5.81323e+04   -7.29948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08741e+04   -5.86083e+06    1.18073e+06   -4.68010e+06   -4.04311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12436e+02   -2.10897e+02   -6.46813e+01    5.41505e-06

           Step           Time
       36420000    72840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19350e+04    5.99060e+04    4.10297e+04    3.74766e+03   -9.48498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81353e+04    3.78100e+05    9.43224e+05   -5.81572e+04   -7.29699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11077e+04   -5.85745e+06    1.18175e+06   -4.67570e+06   -4.04305e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12707e+02   -2.11078e+02   -7.57106e+01    5.50003e-06

           Step           Time
       36425000    72850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18976e+04    6.01883e+04    4.09256e+04    3.52015e+03   -9.80724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81864e+04    3.76893e+05    9.49617e+05   -5.82125e+04   -7.30933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09047e+04   -5.86521e+06    1.18308e+06   -4.68213e+06   -4.04291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13057e+02   -2.11479e+02   -6.45493e+00    5.38893e-06

           Step           Time
       36430000    72860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15451e+04    5.95899e+04    4.10229e+04    3.81002e+03   -9.64677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82690e+04    3.77889e+05    9.45574e+05   -5.81403e+04   -7.30770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07732e+04   -5.86701e+06    1.18114e+06   -4.68586e+06   -4.04283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12546e+02   -2.10955e+02   -4.41108e+01    5.34867e-06

           Step           Time
       36435000    72870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19705e+04    5.99208e+04    4.08528e+04    3.59787e+03   -9.61064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81928e+04    3.76802e+05    9.47955e+05   -5.81127e+04   -7.30593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07155e+04   -5.86365e+06    1.18254e+06   -4.68110e+06   -4.04277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12916e+02   -2.10755e+02   -4.90321e+01    5.52122e-06

           Step           Time
       36440000    72880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17214e+04    6.01998e+04    4.13441e+04    3.57872e+03   -9.64129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82484e+04    3.77835e+05    9.43686e+05   -5.80829e+04   -7.29620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13326e+04   -5.85598e+06    1.18496e+06   -4.67102e+06   -4.04277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13555e+02   -2.10540e+02   -5.97514e+01    5.43187e-06

           Step           Time
       36445000    72890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16600e+04    6.11935e+04    4.13158e+04    3.62846e+03   -9.48432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80262e+04    3.77555e+05    9.49639e+05   -5.82176e+04   -7.30135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11875e+04   -5.85485e+06    1.18263e+06   -4.67222e+06   -4.04260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.11516e+02    5.13326e+01    5.36994e-06

           Step           Time
       36450000    72900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19519e+04    5.99155e+04    4.12435e+04    3.59264e+03   -9.71714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79399e+04    3.77315e+05    9.47457e+05   -5.81618e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08526e+04   -5.86301e+06    1.18160e+06   -4.68141e+06   -4.04256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.11112e+02   -3.96224e+01    5.38353e-06

           Step           Time
       36455000    72910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12047e+04    6.05583e+04    4.10768e+04    3.62248e+03   -9.67511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85989e+04    3.77811e+05    9.48241e+05   -5.81264e+04   -7.30576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12065e+04   -5.86124e+06    1.18357e+06   -4.67767e+06   -4.04247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.10855e+02    5.20502e+01    5.31584e-06

           Step           Time
       36460000    72920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15224e+04    6.03082e+04    4.11922e+04    3.71638e+03   -9.80830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79031e+04    3.77599e+05    9.47410e+05   -5.81165e+04   -7.30329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11722e+04   -5.86039e+06    1.18325e+06   -4.67714e+06   -4.04240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.10783e+02   -1.96244e+01    5.42687e-06

           Step           Time
       36465000    72930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15918e+04    5.92074e+04    4.12088e+04    3.59984e+03   -9.63714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79501e+04    3.77729e+05    9.44330e+05   -5.81044e+04   -7.30601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10072e+04   -5.86712e+06    1.18176e+06   -4.68536e+06   -4.04237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12709e+02   -2.10695e+02   -1.00536e+02    5.44575e-06

           Step           Time
       36470000    72940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16846e+04    6.03383e+04    4.13244e+04    3.48601e+03   -9.73138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82424e+04    3.77697e+05    9.49345e+05   -5.80983e+04   -7.30260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13430e+04   -5.85697e+06    1.18332e+06   -4.67366e+06   -4.04221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.10651e+02    5.94353e+00    5.33272e-06

           Step           Time
       36475000    72950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21597e+04    5.99246e+04    4.12598e+04    3.67784e+03   -9.52423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83080e+04    3.76898e+05    9.44968e+05   -5.80797e+04   -7.29775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13799e+04   -5.85678e+06    1.18415e+06   -4.67262e+06   -4.04214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.10517e+02   -6.55966e+01    5.43669e-06

           Step           Time
       36480000    72960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17333e+04    6.11365e+04    4.08902e+04    3.63169e+03   -9.52232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81916e+04    3.76375e+05    9.47029e+05   -5.81738e+04   -7.30436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09666e+04   -5.86210e+06    1.18355e+06   -4.67855e+06   -4.04199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.11198e+02   -3.70477e+01    5.30159e-06

           Step           Time
       36485000    72970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16929e+04    6.02771e+04    4.11311e+04    3.79392e+03   -9.59068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82561e+04    3.78457e+05    9.45814e+05   -5.80712e+04   -7.29926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13500e+04   -5.85615e+06    1.18312e+06   -4.67303e+06   -4.04189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.10455e+02   -7.39918e+00    5.45586e-06

           Step           Time
       36490000    72980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15926e+04    6.04172e+04    4.10560e+04    3.46608e+03   -9.48351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83040e+04    3.77334e+05    9.48083e+05   -5.81124e+04   -7.30811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12274e+04   -5.86422e+06    1.18283e+06   -4.68139e+06   -4.04186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12993e+02   -2.10754e+02    1.42371e+01    5.37184e-06

           Step           Time
       36495000    72990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17912e+04    6.03949e+04    4.10122e+04    3.75152e+03   -9.60682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82672e+04    3.77824e+05    9.46465e+05   -5.81056e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11142e+04   -5.86125e+06    1.18073e+06   -4.68052e+06   -4.04172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12435e+02   -2.10704e+02   -3.96350e+01    5.49293e-06

           Step           Time
       36500000    73000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13541e+04    6.07922e+04    4.10476e+04    3.56517e+03   -9.56010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84184e+04    3.78337e+05    9.48981e+05   -5.82028e+04   -7.30037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11771e+04   -5.85446e+06    1.18369e+06   -4.67077e+06   -4.04168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13218e+02   -2.11409e+02    6.84784e+01    5.48201e-06

           Step           Time
       36505000    73010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13810e+04    6.03375e+04    4.12252e+04    3.57720e+03   -9.62178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81207e+04    3.77884e+05    9.45099e+05   -5.81491e+04   -7.30061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11132e+04   -5.85965e+06    1.18219e+06   -4.67746e+06   -4.04160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.11020e+02    8.78550e+00    5.45023e-06

           Step           Time
       36510000    73020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20609e+04    6.01715e+04    4.09177e+04    3.80264e+03   -9.69054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82606e+04    3.76675e+05    9.49248e+05   -5.81780e+04   -7.30864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12637e+04   -5.86411e+06    1.18491e+06   -4.67920e+06   -4.04154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13541e+02   -2.11229e+02    1.28126e+01    5.36105e-06

           Step           Time
       36515000    73030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15358e+04    5.97305e+04    4.08312e+04    3.76143e+03   -9.48391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82481e+04    3.78351e+05    9.52083e+05   -5.81732e+04   -7.31240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10346e+04   -5.86448e+06    1.18365e+06   -4.68083e+06   -4.04146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.11194e+02    4.77238e+01    5.31201e-06

           Step           Time
       36520000    73040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15232e+04    6.00501e+04    4.13637e+04    3.65337e+03   -9.65206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80880e+04    3.77917e+05    9.41519e+05   -5.80690e+04   -7.29259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09461e+04   -5.85525e+06    1.18249e+06   -4.67276e+06   -4.04141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.10439e+02   -4.84807e+01    5.50538e-06

           Step           Time
       36525000    73050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17247e+04    6.01819e+04    4.12649e+04    3.74197e+03   -9.73503e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81135e+04    3.77653e+05    9.52157e+05   -5.81232e+04   -7.30953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13939e+04   -5.86116e+06    1.18540e+06   -4.67576e+06   -4.04135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13672e+02   -2.10832e+02    2.76077e+01    5.47867e-06

           Step           Time
       36530000    73060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17857e+04    6.05540e+04    4.11632e+04    3.78545e+03   -9.61301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81868e+04    3.77587e+05    9.51427e+05   -5.81140e+04   -7.30658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11389e+04   -5.85868e+06    1.18569e+06   -4.67299e+06   -4.04114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13747e+02   -2.10765e+02    1.43157e+01    5.45621e-06

           Step           Time
       36535000    73070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19475e+04    6.05441e+04    4.10411e+04    3.81904e+03   -9.68975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82682e+04    3.76717e+05    9.45909e+05   -5.82212e+04   -7.30070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08414e+04   -5.85953e+06    1.18262e+06   -4.67691e+06   -4.04103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12935e+02   -2.11543e+02   -2.42503e+01    5.38820e-06

Writing checkpoint, step 36535800 at Thu Sep 12 07:35:34 2024


           Step           Time
       36540000    73080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16151e+04    6.00337e+04    4.11036e+04    3.82384e+03   -9.66032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81392e+04    3.77605e+05    9.50074e+05   -5.81452e+04   -7.30923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12680e+04   -5.86338e+06    1.18175e+06   -4.68162e+06   -4.04106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.10991e+02    1.50204e+01    5.51084e-06

           Step           Time
       36545000    73090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17351e+04    6.06052e+04    4.08959e+04    3.64566e+03   -9.54699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83070e+04    3.77340e+05    9.47320e+05   -5.81991e+04   -7.30406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08220e+04   -5.86114e+06    1.18331e+06   -4.67783e+06   -4.04098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.11382e+02    1.39866e+01    5.49953e-06

           Step           Time
       36550000    73100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14110e+04    5.96621e+04    4.11151e+04    3.53466e+03   -9.62211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83738e+04    3.78018e+05    9.48911e+05   -5.81294e+04   -7.30907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10969e+04   -5.86470e+06    1.17922e+06   -4.68548e+06   -4.04088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12037e+02   -2.10876e+02   -4.14940e+00    5.38037e-06

           Step           Time
       36555000    73110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19889e+04    6.01902e+04    4.11968e+04    3.74100e+03   -9.44680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82741e+04    3.77238e+05    9.43722e+05   -5.81164e+04   -7.30050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13147e+04   -5.86040e+06    1.18079e+06   -4.67960e+06   -4.04070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12453e+02   -2.10783e+02   -5.11577e+01    5.40318e-06

           Step           Time
       36560000    73120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19127e+04    6.05517e+04    4.11077e+04    3.79157e+03   -9.62544e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80731e+04    3.77513e+05    9.51536e+05   -5.81986e+04   -7.30689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07986e+04   -5.85943e+06    1.18217e+06   -4.67726e+06   -4.04068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12817e+02   -2.11378e+02    4.10370e+01    5.34769e-06

           Step           Time
       36565000    73130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17224e+04    6.02280e+04    4.10766e+04    3.65737e+03   -9.61199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83579e+04    3.77675e+05    9.48747e+05   -5.81554e+04   -7.30642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08361e+04   -5.86189e+06    1.18372e+06   -4.67817e+06   -4.04058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13228e+02   -2.11065e+02    2.27889e+01    5.37414e-06

           Step           Time
       36570000    73140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14017e+04    5.99911e+04    4.11827e+04    3.56851e+03   -9.59931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82336e+04    3.77817e+05    9.54198e+05   -5.81733e+04   -7.31895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06116e+04   -5.86972e+06    1.18004e+06   -4.68968e+06   -4.04053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12253e+02   -2.11195e+02    4.76261e+01    5.38287e-06

           Step           Time
       36575000    73150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18747e+04    5.99564e+04    4.13371e+04    3.66169e+03   -9.55150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81919e+04    3.77563e+05    9.44815e+05   -5.80959e+04   -7.30019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10154e+04   -5.85942e+06    1.18278e+06   -4.67664e+06   -4.04037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.10634e+02   -4.83765e+01    5.43085e-06

           Step           Time
       36580000    73160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12149e+04    6.03757e+04    4.10254e+04    3.83370e+03   -9.63480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81717e+04    3.77586e+05    9.45158e+05   -5.81351e+04   -7.29998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12855e+04   -5.85910e+06    1.18216e+06   -4.67695e+06   -4.04034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12814e+02   -2.10918e+02   -6.01787e+00    5.51408e-06

           Step           Time
       36585000    73170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13272e+04    5.96475e+04    4.13072e+04    3.67517e+03   -9.55495e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85513e+04    3.76770e+05    9.45233e+05   -5.80373e+04   -7.30356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11192e+04   -5.86352e+06    1.18359e+06   -4.67993e+06   -4.04035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13193e+02   -2.10209e+02   -2.97378e+01    5.44290e-06

           Step           Time
       36590000    73180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17757e+04    5.95875e+04    4.11691e+04    3.78754e+03   -9.66905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82853e+04    3.77542e+05    9.51011e+05   -5.82164e+04   -7.31112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07852e+04   -5.86506e+06    1.17960e+06   -4.68546e+06   -4.04010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12137e+02   -2.11508e+02    2.23956e+01    5.35818e-06

           Step           Time
       36595000    73190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17170e+04    6.01339e+04    4.14265e+04    3.57457e+03   -9.72687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82706e+04    3.77414e+05    9.42949e+05   -5.81226e+04   -7.30262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10907e+04   -5.86390e+06    1.18405e+06   -4.67985e+06   -4.04007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.10827e+02   -5.50720e+01    5.32631e-06

           Step           Time
       36600000    73200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16525e+04    6.09496e+04    4.11325e+04    3.62747e+03   -9.63214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80461e+04    3.77709e+05    9.45162e+05   -5.80884e+04   -7.29853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11814e+04   -5.85679e+06    1.18506e+06   -4.67173e+06   -4.03999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13582e+02   -2.10579e+02   -7.17911e+01    5.43769e-06

           Step           Time
       36605000    73210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17539e+04    5.93820e+04    4.09607e+04    3.75804e+03   -9.76346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83010e+04    3.77981e+05    9.46428e+05   -5.82003e+04   -7.30584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08752e+04   -5.86437e+06    1.18135e+06   -4.68301e+06   -4.03996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12601e+02   -2.11390e+02   -1.85958e+01    5.40734e-06

           Step           Time
       36610000    73220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15593e+04    6.02709e+04    4.12005e+04    3.74450e+03   -9.56158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80716e+04    3.76919e+05    9.48805e+05   -5.82210e+04   -7.30701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13348e+04   -5.86289e+06    1.18210e+06   -4.68079e+06   -4.03988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.11541e+02   -8.72111e+00    5.40947e-06

           Step           Time
       36615000    73230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17656e+04    6.05237e+04    4.13428e+04    3.67447e+03   -9.68206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82520e+04    3.77871e+05    9.47120e+05   -5.81667e+04   -7.30695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12019e+04   -5.86304e+06    1.18672e+06   -4.67632e+06   -4.03977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14021e+02   -2.11147e+02   -2.38474e+00    5.49946e-06

           Step           Time
       36620000    73240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21507e+04    6.02712e+04    4.12046e+04    3.67658e+03   -9.70430e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81988e+04    3.76777e+05    9.46185e+05   -5.81812e+04   -7.30168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10909e+04   -5.86001e+06    1.18317e+06   -4.67684e+06   -4.03961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13081e+02   -2.11252e+02   -1.56849e+01    5.40502e-06

           Step           Time
       36625000    73250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15178e+04    6.06677e+04    4.11131e+04    3.68961e+03   -9.76240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80602e+04    3.76886e+05    9.46498e+05   -5.81795e+04   -7.30311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13668e+04   -5.86125e+06    1.18458e+06   -4.67667e+06   -4.03962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13455e+02   -2.11240e+02   -1.56570e+01    5.39270e-06

           Step           Time
       36630000    73260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18258e+04    6.00888e+04    4.09455e+04    3.72211e+03   -9.68187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83714e+04    3.77478e+05    9.48705e+05   -5.81878e+04   -7.30472e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.04520e+04   -5.86100e+06    1.18290e+06   -4.67810e+06   -4.03954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.11300e+02    2.18571e+01    5.43370e-06

           Step           Time
       36635000    73270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15367e+04    6.01542e+04    4.11753e+04    3.68540e+03   -9.75926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82680e+04    3.78087e+05    9.42734e+05   -5.81312e+04   -7.30280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09951e+04   -5.86406e+06    1.18550e+06   -4.67856e+06   -4.03947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13697e+02   -2.10889e+02   -7.08371e+01    5.38485e-06

           Step           Time
       36640000    73280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14587e+04    6.02814e+04    4.10838e+04    3.61305e+03   -9.64698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82832e+04    3.76968e+05    9.48295e+05   -5.81384e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07721e+04   -5.86246e+06    1.18560e+06   -4.67686e+06   -4.03940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13725e+02   -2.10942e+02    1.81812e+01    5.43357e-06

           Step           Time
       36645000    73290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20394e+04    6.04227e+04    4.08684e+04    3.82235e+03   -9.40480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83416e+04    3.76890e+05    9.48226e+05   -5.82144e+04   -7.30513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09514e+04   -5.86119e+06    1.18100e+06   -4.68019e+06   -4.03924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12508e+02   -2.11493e+02    9.51531e+00    5.39258e-06

           Step           Time
       36650000    73300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13799e+04    6.00757e+04    4.10852e+04    3.73155e+03   -9.66152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83598e+04    3.76996e+05    9.48208e+05   -5.81014e+04   -7.30960e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11468e+04   -5.86638e+06    1.18352e+06   -4.68285e+06   -4.03924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13175e+02   -2.10674e+02   -3.88138e+00    5.41426e-06

           Step           Time
       36655000    73310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17481e+04    6.00018e+04    4.15015e+04    3.68448e+03   -9.92889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82043e+04    3.77832e+05    9.47919e+05   -5.81433e+04   -7.30340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07618e+04   -5.85982e+06    1.18453e+06   -4.67529e+06   -4.03920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13443e+02   -2.10977e+02   -1.53131e+01    5.45417e-06

           Step           Time
       36660000    73320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16902e+04    6.09251e+04    4.10471e+04    3.76387e+03   -9.70194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80757e+04    3.77098e+05    9.48279e+05   -5.81236e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08430e+04   -5.86026e+06    1.18374e+06   -4.67653e+06   -4.03907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13232e+02   -2.10835e+02   -2.92920e+00    5.35753e-06

           Step           Time
       36665000    73330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20737e+04    6.01433e+04    4.08528e+04    3.69254e+03   -9.51114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81403e+04    3.76366e+05    9.46931e+05   -5.81253e+04   -7.30084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11270e+04   -5.85916e+06    1.18298e+06   -4.67618e+06   -4.03904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.10847e+02   -1.92847e+01    5.37381e-06

           Step           Time
       36670000    73340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17142e+04    6.00346e+04    4.12801e+04    3.79199e+03   -9.71693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81219e+04    3.76625e+05    9.44669e+05   -5.80981e+04   -7.29460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13146e+04   -5.85487e+06    1.18252e+06   -4.67235e+06   -4.03889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12908e+02   -2.10649e+02    1.23723e-02    5.49060e-06

           Step           Time
       36675000    73350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17615e+04    6.05385e+04    4.10311e+04    3.72695e+03   -9.73708e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80769e+04    3.76597e+05    9.51606e+05   -5.82199e+04   -7.30956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12877e+04   -5.86289e+06    1.18498e+06   -4.67791e+06   -4.03883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13561e+02   -2.11533e+02    5.79446e+01    5.40300e-06

           Step           Time
       36680000    73360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14831e+04    5.94662e+04    4.11849e+04    3.77845e+03   -9.69396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82652e+04    3.76962e+05    9.46711e+05   -5.81435e+04   -7.30294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11031e+04   -5.86183e+06    1.18360e+06   -4.67823e+06   -4.03883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13194e+02   -2.10978e+02   -1.79949e+01    5.47016e-06

           Step           Time
       36685000    73370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19838e+04    5.99308e+04    4.14474e+04    3.76465e+03   -9.87981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80473e+04    3.76089e+05    9.51410e+05   -5.81828e+04   -7.30627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10180e+04   -5.86064e+06    1.18327e+06   -4.67737e+06   -4.03867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13109e+02   -2.11263e+02    2.27220e+01    5.46344e-06

           Step           Time
       36690000    73380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16129e+04    6.03921e+04    4.11159e+04    3.64610e+03   -9.55996e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84388e+04    3.77306e+05    9.51864e+05   -5.82271e+04   -7.30963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09234e+04   -5.86212e+06    1.18210e+06   -4.68001e+06   -4.03852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.11585e+02    9.67167e+01    5.39339e-06

           Step           Time
       36695000    73390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15758e+04    6.05523e+04    4.13586e+04    3.71764e+03   -9.64699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84243e+04    3.76310e+05    9.51338e+05   -5.81887e+04   -7.30892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09693e+04   -5.86251e+06    1.18366e+06   -4.67885e+06   -4.03852e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13212e+02   -2.11307e+02    5.64545e+01    5.42107e-06

           Step           Time
       36700000    73400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20788e+04    5.97486e+04    4.14845e+04    3.72231e+03   -9.66130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82888e+04    3.76253e+05    9.46524e+05   -5.81438e+04   -7.30446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09488e+04   -5.86322e+06    1.18274e+06   -4.68048e+06   -4.03846e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.10981e+02   -6.55228e+00    5.32957e-06

Writing checkpoint, step 36704300 at Thu Sep 12 07:50:34 2024


           Step           Time
       36705000    73410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21660e+04    5.99025e+04    4.12077e+04    3.67028e+03   -9.58650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82560e+04    3.76970e+05    9.45900e+05   -5.81073e+04   -7.30111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09639e+04   -5.85976e+06    1.18124e+06   -4.67852e+06   -4.03834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12572e+02   -2.10716e+02   -3.11948e+01    5.37154e-06

           Step           Time
       36710000    73420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22397e+04    5.98743e+04    4.14054e+04    3.67584e+03   -9.72525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85052e+04    3.77638e+05    9.47972e+05   -5.81050e+04   -7.30163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09553e+04   -5.85720e+06    1.18484e+06   -4.67236e+06   -4.03831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13523e+02   -2.10699e+02   -2.20429e+01    5.50772e-06

           Step           Time
       36715000    73430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13559e+04    5.96510e+04    4.09189e+04    3.72797e+03   -9.63313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83166e+04    3.77329e+05    9.43926e+05   -5.81326e+04   -7.30155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10258e+04   -5.86307e+06    1.18340e+06   -4.67967e+06   -4.03832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13142e+02   -2.10899e+02   -6.95087e+01    5.45338e-06

           Step           Time
       36720000    73440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15632e+04    6.00670e+04    4.12734e+04    3.61533e+03   -9.55050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83046e+04    3.77017e+05    9.46788e+05   -5.81207e+04   -7.30385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10415e+04   -5.86185e+06    1.18273e+06   -4.67912e+06   -4.03804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12966e+02   -2.10813e+02   -6.79044e+00    5.51574e-06

           Step           Time
       36725000    73450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14380e+04    6.07894e+04    4.13195e+04    3.61125e+03   -9.71895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80541e+04    3.76406e+05    9.45534e+05   -5.81294e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13443e+04   -5.86276e+06    1.17908e+06   -4.68368e+06   -4.03799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11999e+02   -2.10877e+02   -1.98338e+01    5.42456e-06

           Step           Time
       36730000    73460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18877e+04    6.03559e+04    4.09672e+04    3.65702e+03   -9.58017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82325e+04    3.76969e+05    9.48738e+05   -5.82019e+04   -7.30545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12436e+04   -5.86118e+06    1.18268e+06   -4.67850e+06   -4.03794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.11402e+02    2.60740e+01    5.41791e-06

           Step           Time
       36735000    73470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13949e+04    6.00560e+04    4.12251e+04    3.73033e+03   -9.71846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81842e+04    3.76857e+05    9.51272e+05   -5.82316e+04   -7.31202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07738e+04   -5.86648e+06    1.18053e+06   -4.68595e+06   -4.03784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12383e+02   -2.11618e+02    4.53317e+01    5.47940e-06

           Step           Time
       36740000    73480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19533e+04    6.00881e+04    4.07522e+04    3.71675e+03   -9.76688e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80644e+04    3.77130e+05    9.49565e+05   -5.80884e+04   -7.30422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10519e+04   -5.85976e+06    1.18536e+06   -4.67440e+06   -4.03778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13661e+02   -2.10579e+02   -2.03084e+01    5.40294e-06

           Step           Time
       36745000    73490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12495e+04    5.97676e+04    4.13952e+04    3.73923e+03   -9.86521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83584e+04    3.77124e+05    9.46500e+05   -5.81666e+04   -7.30544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09923e+04   -5.86435e+06    1.18378e+06   -4.68057e+06   -4.03780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.11146e+02    8.85959e+00    5.41571e-06

           Step           Time
       36750000    73500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16501e+04    6.05110e+04    4.10312e+04    3.66469e+03   -9.90022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80248e+04    3.77866e+05    9.42541e+05   -5.81189e+04   -7.30115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09835e+04   -5.86290e+06    1.18402e+06   -4.67888e+06   -4.03763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13306e+02   -2.10800e+02   -8.03426e+01    5.51606e-06

           Step           Time
       36755000    73510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13119e+04    5.99130e+04    4.11976e+04    3.72059e+03   -9.56363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83714e+04    3.77666e+05    9.52455e+05   -5.81625e+04   -7.31167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13655e+04   -5.86340e+06    1.18315e+06   -4.68025e+06   -4.03764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.11117e+02    5.82514e+01    5.41157e-06

           Step           Time
       36760000    73520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15793e+04    6.00223e+04    4.12294e+04    3.64163e+03   -9.66641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84253e+04    3.76962e+05    9.50388e+05   -5.81735e+04   -7.30835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09778e+04   -5.86297e+06    1.18200e+06   -4.68097e+06   -4.03751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12771e+02   -2.11196e+02    5.18201e+01    5.45280e-06

           Step           Time
       36765000    73530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15542e+04    5.98114e+04    4.13150e+04    3.62802e+03   -9.74462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82246e+04    3.78183e+05    9.49299e+05   -5.82251e+04   -7.31002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09530e+04   -5.86502e+06    1.18299e+06   -4.68203e+06   -4.03743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.11571e+02    3.86300e+01    5.44542e-06

           Step           Time
       36770000    73540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16551e+04    5.96551e+04    4.11349e+04    3.72052e+03   -9.71775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82315e+04    3.77288e+05    9.50083e+05   -5.81994e+04   -7.30908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09085e+04   -5.86432e+06    1.18513e+06   -4.67918e+06   -4.03730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13601e+02   -2.11384e+02    2.44472e+01    5.48112e-06

           Step           Time
       36775000    73550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13098e+04    6.02113e+04    4.12189e+04    3.58512e+03   -9.80853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83484e+04    3.77960e+05    9.49761e+05   -5.81808e+04   -7.30751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12581e+04   -5.86185e+06    1.18292e+06   -4.67893e+06   -4.03725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13015e+02   -2.11249e+02    4.90271e+01    5.39611e-06

           Step           Time
       36780000    73560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21306e+04    5.99744e+04    4.08016e+04    3.65308e+03   -9.75884e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78517e+04    3.76772e+05    9.46224e+05   -5.81263e+04   -7.30100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10448e+04   -5.86043e+06    1.18598e+06   -4.67445e+06   -4.03718e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13825e+02   -2.10854e+02   -5.23358e+01    5.38127e-06

           Step           Time
       36785000    73570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18938e+04    6.00131e+04    4.12268e+04    3.56678e+03   -9.91054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80730e+04    3.77951e+05    9.51433e+05   -5.81792e+04   -7.31379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10221e+04   -5.86670e+06    1.18133e+06   -4.68537e+06   -4.03696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12594e+02   -2.11238e+02    6.92419e+00    5.38899e-06

           Step           Time
       36790000    73580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11472e+04    6.05051e+04    4.13441e+04    3.55599e+03   -9.76295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80694e+04    3.78100e+05    9.41057e+05   -5.81013e+04   -7.29398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08299e+04   -5.85724e+06    1.18065e+06   -4.67659e+06   -4.03698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12415e+02   -2.10673e+02   -6.13809e+01    5.35235e-06

           Step           Time
       36795000    73590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17127e+04    6.06647e+04    4.10359e+04    3.42937e+03   -9.69950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81107e+04    3.77413e+05    9.50060e+05   -5.82156e+04   -7.31011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09399e+04   -5.86466e+06    1.17871e+06   -4.68595e+06   -4.03677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11900e+02   -2.11501e+02    3.26928e+01    5.38401e-06

           Step           Time
       36800000    73600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17268e+04    6.04393e+04    4.11315e+04    3.70003e+03   -9.77842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82794e+04    3.77843e+05    9.47603e+05   -5.81364e+04   -7.29784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14165e+04   -5.85362e+06    1.18283e+06   -4.67079e+06   -4.03672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.10927e+02    6.48531e+01    5.45491e-06

           Step           Time
       36805000    73610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18496e+04    6.00269e+04    4.12153e+04    3.79937e+03   -9.72460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80315e+04    3.77588e+05    9.50073e+05   -5.81807e+04   -7.30740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06130e+04   -5.86210e+06    1.18213e+06   -4.67997e+06   -4.03670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.11248e+02    1.18002e+01    5.33845e-06

           Step           Time
       36810000    73620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15897e+04    5.94262e+04    4.11338e+04    3.72317e+03   -9.53538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81894e+04    3.78222e+05    9.42826e+05   -5.81604e+04   -7.30000e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13022e+04   -5.86128e+06    1.18202e+06   -4.67926e+06   -4.03666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12776e+02   -2.11101e+02   -2.89679e+01    5.46034e-06

           Step           Time
       36815000    73630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15749e+04    6.02720e+04    4.12226e+04    3.73255e+03   -9.77586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80797e+04    3.78409e+05    9.46501e+05   -5.81360e+04   -7.30278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12318e+04   -5.85967e+06    1.18328e+06   -4.67639e+06   -4.03652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.10925e+02   -2.01440e+01    5.44258e-06

           Step           Time
       36820000    73640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15017e+04    5.95685e+04    4.11660e+04    3.76630e+03   -9.73069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83027e+04    3.78321e+05    9.47309e+05   -5.81581e+04   -7.30746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08938e+04   -5.86452e+06    1.18175e+06   -4.68276e+06   -4.03646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12707e+02   -2.11084e+02    3.61026e+00    5.30948e-06

           Step           Time
       36825000    73650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13637e+04    6.01768e+04    4.11938e+04    3.57840e+03   -9.62397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82214e+04    3.78532e+05    9.46342e+05   -5.81627e+04   -7.30932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08393e+04   -5.86686e+06    1.18148e+06   -4.68538e+06   -4.03637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.11118e+02   -6.03836e+01    5.51132e-06

           Step           Time
       36830000    73660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17924e+04    5.97956e+04    4.11316e+04    3.70929e+03   -9.65909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83052e+04    3.78046e+05    9.50567e+05   -5.81276e+04   -7.30617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13726e+04   -5.85924e+06    1.18179e+06   -4.67745e+06   -4.03623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.10863e+02    3.46214e+01    5.41225e-06

           Step           Time
       36835000    73670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12287e+04    6.01518e+04    4.11709e+04    3.70707e+03   -9.68664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82679e+04    3.78484e+05    9.45947e+05   -5.82064e+04   -7.30335e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12170e+04   -5.86107e+06    1.18448e+06   -4.67660e+06   -4.03622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.11435e+02    2.24649e+01    5.47168e-06

           Step           Time
       36840000    73680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13984e+04    6.01997e+04    4.11709e+04    3.57461e+03   -9.56932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83354e+04    3.78454e+05    9.44260e+05   -5.81535e+04   -7.29877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13379e+04   -5.85776e+06    1.18186e+06   -4.67590e+06   -4.03609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12736e+02   -2.11051e+02    5.00370e+00    5.51275e-06

           Step           Time
       36845000    73690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14651e+04    6.02058e+04    4.12602e+04    3.53707e+03   -9.75762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82390e+04    3.78167e+05    9.45075e+05   -5.81036e+04   -7.30408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07045e+04   -5.86329e+06    1.18214e+06   -4.68115e+06   -4.03599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.10689e+02   -4.19583e+01    5.47216e-06

           Step           Time
       36850000    73700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11079e+04    6.00441e+04    4.10688e+04    3.59869e+03   -9.49857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83858e+04    3.77808e+05    9.48698e+05   -5.81370e+04   -7.30478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12904e+04   -5.86041e+06    1.18393e+06   -4.67648e+06   -4.03595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13282e+02   -2.10932e+02    2.54094e+01    5.48418e-06

           Step           Time
       36855000    73710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18963e+04    6.04740e+04    4.13235e+04    3.60460e+03   -9.76694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80388e+04    3.79132e+05    9.46446e+05   -5.81419e+04   -7.30168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12777e+04   -5.85740e+06    1.18263e+06   -4.67478e+06   -4.03582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.10967e+02   -2.16098e+01    5.53249e-06

           Step           Time
       36860000    73720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18526e+04    5.96184e+04    4.14037e+04    3.55902e+03   -9.71724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83090e+04    3.77991e+05    9.46483e+05   -5.81075e+04   -7.30613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08441e+04   -5.86390e+06    1.18234e+06   -4.68156e+06   -4.03581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12862e+02   -2.10718e+02   -2.36820e+01    5.35983e-06

           Step           Time
       36865000    73730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17814e+04    6.02365e+04    4.13408e+04    3.80759e+03   -9.80009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83029e+04    3.77654e+05    9.45344e+05   -5.81494e+04   -7.30020e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11017e+04   -5.85858e+06    1.18807e+06   -4.67051e+06   -4.03576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14379e+02   -2.11022e+02    1.69031e+00    5.50524e-06

           Step           Time
       36870000    73740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14428e+04    6.08184e+04    4.12621e+04    3.50869e+03   -9.50954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83376e+04    3.77374e+05    9.46198e+05   -5.81818e+04   -7.29916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07055e+04   -5.85720e+06    1.18158e+06   -4.67562e+06   -4.03561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12660e+02   -2.11257e+02    2.18124e+01    5.45049e-06

Writing checkpoint, step 36872800 at Thu Sep 12 08:05:34 2024


           Step           Time
       36875000    73750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18616e+04    6.04644e+04    4.12226e+04    3.66417e+03   -9.54368e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81326e+04    3.77246e+05    9.50302e+05   -5.82332e+04   -7.30694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13636e+04   -5.86046e+06    1.18400e+06   -4.67646e+06   -4.03551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13301e+02   -2.11630e+02    4.02374e+01    5.36151e-06

           Step           Time
       36880000    73760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12937e+04    5.94454e+04    4.11249e+04    3.67300e+03   -9.48433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82598e+04    3.78382e+05    9.46085e+05   -5.81170e+04   -7.30356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11396e+04   -5.86176e+06    1.18578e+06   -4.67598e+06   -4.03555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13773e+02   -2.10787e+02   -9.99283e+00    5.42739e-06

           Step           Time
       36885000    73770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12020e+04    6.05678e+04    4.11266e+04    3.67206e+03   -9.60646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83145e+04    3.77003e+05    9.45752e+05   -5.81281e+04   -7.29967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11475e+04   -5.85862e+06    1.18255e+06   -4.67607e+06   -4.03546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.10867e+02    1.44682e+01    5.39587e-06

           Step           Time
       36890000    73780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14410e+04    6.02054e+04    4.10861e+04    3.75573e+03   -9.61813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83679e+04    3.79152e+05    9.45134e+05   -5.81479e+04   -7.30131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12089e+04   -5.85872e+06    1.18423e+06   -4.67450e+06   -4.03530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13362e+02   -2.11011e+02   -1.79849e+01    5.42570e-06

           Step           Time
       36895000    73790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15958e+04    6.03348e+04    4.13112e+04    3.54800e+03   -9.70271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83190e+04    3.78892e+05    9.45844e+05   -5.81446e+04   -7.30482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11765e+04   -5.86165e+06    1.18509e+06   -4.67656e+06   -4.03522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13590e+02   -2.10987e+02   -3.98190e+01    5.45927e-06

           Step           Time
       36900000    73800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17913e+04    5.94773e+04    4.13735e+04    3.69672e+03   -9.58529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82787e+04    3.78295e+05    9.51304e+05   -5.81813e+04   -7.31193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12723e+04   -5.86421e+06    1.18416e+06   -4.68005e+06   -4.03513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13343e+02   -2.11253e+02    2.85770e+01    5.42344e-06

           Step           Time
       36905000    73810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17578e+04    5.91700e+04    4.09569e+04    3.81880e+03   -9.59501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78490e+04    3.78166e+05    9.47258e+05   -5.81331e+04   -7.30626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09961e+04   -5.86402e+06    1.18126e+06   -4.68275e+06   -4.03509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12578e+02   -2.10903e+02   -8.26896e+01    5.48090e-06

           Step           Time
       36910000    73820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16790e+04    6.00395e+04    4.10753e+04    3.63846e+03   -9.76161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82026e+04    3.78631e+05    9.48590e+05   -5.80262e+04   -7.30510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11340e+04   -5.85990e+06    1.18242e+06   -4.67748e+06   -4.03495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.10129e+02    7.57919e+00    5.52874e-06

           Step           Time
       36915000    73830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18110e+04    5.97648e+04    4.11401e+04    3.64861e+03   -9.73577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82383e+04    3.78935e+05    9.47628e+05   -5.81059e+04   -7.30575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09199e+04   -5.86150e+06    1.18242e+06   -4.67908e+06   -4.03492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12884e+02   -2.10706e+02   -5.85473e+00    5.50049e-06

           Step           Time
       36920000    73840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18662e+04    6.01258e+04    4.07742e+04    3.66519e+03   -9.58151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81391e+04    3.78010e+05    9.49373e+05   -5.81250e+04   -7.30794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13085e+04   -5.86239e+06    1.18347e+06   -4.67892e+06   -4.03476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13161e+02   -2.10845e+02    7.20789e+00    5.49855e-06

           Step           Time
       36925000    73850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14756e+04    5.97818e+04    4.12215e+04    3.71654e+03   -9.66676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82664e+04    3.78383e+05    9.47366e+05   -5.82109e+04   -7.30727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10816e+04   -5.86385e+06    1.18716e+06   -4.67669e+06   -4.03477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14137e+02   -2.11468e+02    1.71991e+01    5.43222e-06

           Step           Time
       36930000    73860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15098e+04    6.03099e+04    4.12674e+04    3.58791e+03   -9.81283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84041e+04    3.79097e+05    9.45700e+05   -5.80954e+04   -7.29807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11919e+04   -5.85491e+06    1.18269e+06   -4.67222e+06   -4.03455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12956e+02   -2.10630e+02    1.34391e+01    5.46272e-06

           Step           Time
       36935000    73870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14346e+04    6.04709e+04    4.11861e+04    3.63405e+03   -9.64116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82583e+04    3.77949e+05    9.48460e+05   -5.81332e+04   -7.30357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08944e+04   -5.85906e+06    1.18195e+06   -4.67711e+06   -4.03458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.10904e+02    2.94769e+01    5.42114e-06

           Step           Time
       36940000    73880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15098e+04    5.97220e+04    4.12316e+04    3.64648e+03   -9.53067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81761e+04    3.78396e+05    9.49603e+05   -5.81322e+04   -7.30777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08588e+04   -5.86229e+06    1.18141e+06   -4.68088e+06   -4.03445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12616e+02   -2.10897e+02    2.67443e+01    5.47726e-06

           Step           Time
       36945000    73890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17526e+04    6.00218e+04    4.12681e+04    3.55949e+03   -9.66951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80686e+04    3.77905e+05    9.46660e+05   -5.81984e+04   -7.30627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14055e+04   -5.86350e+06    1.18043e+06   -4.68307e+06   -4.03439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12356e+02   -2.11377e+02   -1.76918e+01    5.37917e-06

           Step           Time
       36950000    73900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16357e+04    5.97644e+04    4.13448e+04    3.72402e+03   -9.73913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83506e+04    3.78519e+05    9.45165e+05   -5.81166e+04   -7.30038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11536e+04   -5.85858e+06    1.18319e+06   -4.67539e+06   -4.03427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.10784e+02    2.21486e+01    5.40561e-06

           Step           Time
       36955000    73910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19392e+04    6.04603e+04    4.13283e+04    3.72253e+03   -9.37545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80270e+04    3.78456e+05    9.47475e+05   -5.81332e+04   -7.30219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12595e+04   -5.85704e+06    1.18373e+06   -4.67330e+06   -4.03420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.10904e+02    2.02504e+01    5.45758e-06

           Step           Time
       36960000    73920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18916e+04    6.00290e+04    4.14878e+04    3.72836e+03   -9.68269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80045e+04    3.78826e+05    9.50062e+05   -5.81547e+04   -7.30741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08890e+04   -5.86032e+06    1.18310e+06   -4.67723e+06   -4.03408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.11060e+02    1.71387e+01    5.32177e-06

           Step           Time
       36965000    73930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15092e+04    5.96409e+04    4.09944e+04    3.51440e+03   -9.53811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83968e+04    3.78712e+05    9.43694e+05   -5.81672e+04   -7.30365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14766e+04   -5.86341e+06    1.18096e+06   -4.68245e+06   -4.03407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12498e+02   -2.11151e+02   -4.75338e+01    5.31529e-06

           Step           Time
       36970000    73940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14931e+04    6.05314e+04    4.12206e+04    3.48637e+03   -9.76740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82545e+04    3.78303e+05    9.46763e+05   -5.81533e+04   -7.30674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13212e+04   -5.86329e+06    1.18313e+06   -4.68016e+06   -4.03396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.11050e+02   -2.86090e+01    5.41731e-06

           Step           Time
       36975000    73950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16778e+04    5.99736e+04    4.13101e+04    3.60221e+03   -9.73263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81290e+04    3.78159e+05    9.44957e+05   -5.82097e+04   -7.30640e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09543e+04   -5.86558e+06    1.18083e+06   -4.68475e+06   -4.03392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12462e+02   -2.11459e+02   -4.35024e+01    5.38168e-06

           Step           Time
       36980000    73960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14240e+04    6.04724e+04    4.10986e+04    3.64098e+03   -9.86457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81163e+04    3.78278e+05    9.43920e+05   -5.82362e+04   -7.30080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08061e+04   -5.86114e+06    1.18219e+06   -4.67895e+06   -4.03377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12822e+02   -2.11651e+02   -2.37501e+01    5.45741e-06

           Step           Time
       36985000    73970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14946e+04    6.07528e+04    4.13579e+04    3.73495e+03   -9.81717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80829e+04    3.79247e+05    9.51416e+05   -5.81700e+04   -7.31061e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13490e+04   -5.86116e+06    1.18472e+06   -4.67645e+06   -4.03373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13491e+02   -2.11171e+02    6.65556e+01    5.45600e-06

           Step           Time
       36990000    73980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17676e+04    6.00159e+04    4.12714e+04    3.54921e+03   -9.76137e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80089e+04    3.78125e+05    9.47419e+05   -5.82325e+04   -7.30730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13970e+04   -5.86374e+06    1.17959e+06   -4.68416e+06   -4.03363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12133e+02   -2.11625e+02    2.69127e+00    5.37247e-06

           Step           Time
       36995000    73990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21606e+04    5.94109e+04    4.13635e+04    3.62326e+03   -9.72139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81525e+04    3.78696e+05    9.47301e+05   -5.81382e+04   -7.30809e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10852e+04   -5.86415e+06    1.18020e+06   -4.68395e+06   -4.03351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12296e+02   -2.10940e+02   -5.41207e+01    5.37008e-06

           Step           Time
       37000000    74000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16445e+04    5.97342e+04    4.12411e+04    3.53837e+03   -9.91868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79854e+04    3.78844e+05    9.41143e+05   -5.81477e+04   -7.30148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08177e+04   -5.86460e+06    1.17737e+06   -4.68722e+06   -4.03350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11547e+02   -2.11009e+02   -1.05326e+02    5.38852e-06

           Step           Time
       37005000    74010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14589e+04    5.99608e+04    4.12486e+04    4.02083e+03   -9.72799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81271e+04    3.78794e+05    9.48365e+05   -5.81990e+04   -7.30580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10706e+04   -5.86068e+06    1.18223e+06   -4.67845e+06   -4.03336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12834e+02   -2.11381e+02    1.40980e+01    5.44135e-06

           Step           Time
       37010000    74020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18241e+04    6.06317e+04    4.14996e+04    3.66990e+03   -9.68666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79223e+04    3.78634e+05    9.48351e+05   -5.80944e+04   -7.30469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11465e+04   -5.85879e+06    1.18477e+06   -4.67401e+06   -4.03325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13506e+02   -2.10623e+02   -3.13236e+01    5.42708e-06

           Step           Time
       37015000    74030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16220e+04    6.10234e+04    4.10929e+04    3.67737e+03   -9.71753e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82049e+04    3.78811e+05    9.42126e+05   -5.81340e+04   -7.29575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11559e+04   -5.85588e+06    1.18090e+06   -4.67498e+06   -4.03315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12481e+02   -2.10910e+02   -2.00402e+01    5.44962e-06

           Step           Time
       37020000    74040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19000e+04    6.02919e+04    4.14847e+04    3.79489e+03   -9.67533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80063e+04    3.78196e+05    9.52360e+05   -5.81973e+04   -7.31136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12295e+04   -5.86197e+06    1.18554e+06   -4.67644e+06   -4.03318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13708e+02   -2.11369e+02    4.62688e+01    5.47369e-06

           Step           Time
       37025000    74050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17634e+04    5.99706e+04    4.11996e+04    3.64871e+03   -9.75148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82465e+04    3.78519e+05    9.49520e+05   -5.81487e+04   -7.30711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11161e+04   -5.86103e+06    1.18399e+06   -4.67704e+06   -4.03311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.11016e+02    2.27939e+01    5.52614e-06

           Step           Time
       37030000    74060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15542e+04    6.06626e+04    4.13068e+04    3.64290e+03   -9.68953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82744e+04    3.78453e+05    9.43526e+05   -5.80607e+04   -7.29893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11530e+04   -5.85811e+06    1.18206e+06   -4.67605e+06   -4.03298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.10379e+02   -2.35231e+01    5.42555e-06

           Step           Time
       37035000    74070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17760e+04    6.06112e+04    4.11276e+04    3.53249e+03   -9.63848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82724e+04    3.78144e+05    9.50409e+05   -5.81367e+04   -7.30725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10327e+04   -5.86012e+06    1.18488e+06   -4.67525e+06   -4.03283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13533e+02   -2.10929e+02    3.71144e+01    5.48825e-06

           Step           Time
       37040000    74080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22059e+04    6.00033e+04    4.10219e+04    3.72214e+03   -9.54904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83329e+04    3.78497e+05    9.47552e+05   -5.82152e+04   -7.30253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10244e+04   -5.85794e+06    1.18381e+06   -4.67412e+06   -4.03288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.11499e+02   -1.82890e+00    5.38335e-06

Writing checkpoint, step 37041500 at Thu Sep 12 08:20:34 2024


           Step           Time
       37045000    74090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14847e+04    5.93967e+04    4.12944e+04    3.82805e+03   -9.60145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80932e+04    3.78220e+05    9.51127e+05   -5.81948e+04   -7.30978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10200e+04   -5.86312e+06    1.18508e+06   -4.67804e+06   -4.03283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13586e+02   -2.11351e+02    1.88758e+01    5.31923e-06

           Step           Time
       37050000    74100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17991e+04    6.00159e+04    4.10772e+04    3.46236e+03   -9.58843e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79504e+04    3.78995e+05    9.45483e+05   -5.81375e+04   -7.30267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10521e+04   -5.86056e+06    1.18436e+06   -4.67621e+06   -4.03269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13396e+02   -2.10935e+02   -6.98898e+01    5.41187e-06

           Step           Time
       37055000    74110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14775e+04    6.06170e+04    4.12434e+04    3.55769e+03   -9.49363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84050e+04    3.78857e+05    9.48236e+05   -5.81289e+04   -7.30723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08254e+04   -5.86164e+06    1.18640e+06   -4.67523e+06   -4.03272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13937e+02   -2.10873e+02    2.28557e+01    5.41985e-06

           Step           Time
       37060000    74120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12808e+04    6.01206e+04    4.09993e+04    3.75158e+03   -9.50636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81733e+04    3.78728e+05    9.48128e+05   -5.81673e+04   -7.30777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11801e+04   -5.86309e+06    1.18366e+06   -4.67942e+06   -4.03260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13211e+02   -2.11152e+02    2.65149e+01    5.51336e-06

           Step           Time
       37065000    74130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16625e+04    5.98524e+04    4.09848e+04    3.72686e+03   -9.58227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81229e+04    3.78432e+05    9.49413e+05   -5.81474e+04   -7.30466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10842e+04   -5.85912e+06    1.17904e+06   -4.68008e+06   -4.03240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11988e+02   -2.11007e+02   -5.05905e-02    5.37802e-06

           Step           Time
       37070000    74140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18885e+04    5.95074e+04    4.10912e+04    3.53146e+03   -9.50242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81482e+04    3.78391e+05    9.49605e+05   -5.82612e+04   -7.31039e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08599e+04   -5.86513e+06    1.18255e+06   -4.68258e+06   -4.03228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12918e+02   -2.11833e+02    3.75178e+00    5.49646e-06

           Step           Time
       37075000    74150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16959e+04    5.98610e+04    4.09568e+04    3.66779e+03   -9.39916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83949e+04    3.77729e+05    9.49947e+05   -5.80829e+04   -7.30799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11686e+04   -5.86205e+06    1.18124e+06   -4.68081e+06   -4.03219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12570e+02   -2.10539e+02   -3.14732e+00    5.47769e-06

           Step           Time
       37080000    74160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18214e+04    6.02245e+04    4.13936e+04    3.76012e+03   -9.72600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82997e+04    3.78178e+05    9.43462e+05   -5.81017e+04   -7.29758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11606e+04   -5.85711e+06    1.18211e+06   -4.67500e+06   -4.03214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.10676e+02   -2.58475e+01    5.39151e-06

           Step           Time
       37085000    74170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15617e+04    5.92280e+04    4.14869e+04    3.73669e+03   -9.53817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80870e+04    3.78086e+05    9.49131e+05   -5.81802e+04   -7.31080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12175e+04   -5.86598e+06    1.18203e+06   -4.68395e+06   -4.03209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12781e+02   -2.11244e+02   -1.77639e+01    5.48894e-06

           Step           Time
       37090000    74180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14484e+04    6.07054e+04    4.11235e+04    3.83467e+03   -9.63772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82589e+04    3.78792e+05    9.50010e+05   -5.81715e+04   -7.30438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06499e+04   -5.85737e+06    1.18867e+06   -4.66870e+06   -4.03202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14537e+02   -2.11182e+02    6.85594e+01    5.33226e-06

           Step           Time
       37095000    74190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17593e+04    6.01781e+04    4.11703e+04    3.75444e+03   -9.53259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83744e+04    3.77095e+05    9.45083e+05   -5.80839e+04   -7.29912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09241e+04   -5.85840e+06    1.18054e+06   -4.67786e+06   -4.03191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12387e+02   -2.10547e+02   -4.89249e+01    5.36681e-06

           Step           Time
       37100000    74200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18621e+04    6.00766e+04    4.13299e+04    3.59285e+03   -9.72646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82345e+04    3.77197e+05    9.48505e+05   -5.81683e+04   -7.30527e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12233e+04   -5.86114e+06    1.18353e+06   -4.67761e+06   -4.03184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.11159e+02   -3.56822e+00    5.36735e-06

           Step           Time
       37105000    74210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14956e+04    6.01749e+04    4.10908e+04    3.81029e+03   -9.41559e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83160e+04    3.77688e+05    9.48542e+05   -5.81999e+04   -7.30697e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08534e+04   -5.86261e+06    1.17655e+06   -4.68606e+06   -4.03172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11331e+02   -2.11388e+02    1.67896e+01    5.41209e-06

           Step           Time
       37110000    74220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16557e+04    6.03070e+04    4.10045e+04    3.59634e+03   -9.48609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82994e+04    3.78091e+05    9.43773e+05   -5.81165e+04   -7.30250e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12260e+04   -5.86215e+06    1.18170e+06   -4.68045e+06   -4.03166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12691e+02   -2.10783e+02   -1.96800e+01    5.34376e-06

           Step           Time
       37115000    74230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12215e+04    6.08175e+04    4.12335e+04    3.66827e+03   -9.71296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82749e+04    3.77399e+05    9.42503e+05   -5.81856e+04   -7.29584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08399e+04   -5.85778e+06    1.18362e+06   -4.67416e+06   -4.03155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.11284e+02   -1.83817e+01    5.48114e-06

           Step           Time
       37120000    74240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17194e+04    6.03858e+04    4.09018e+04    3.74080e+03   -9.60695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82786e+04    3.78540e+05    9.43323e+05   -5.81294e+04   -7.29796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10903e+04   -5.85771e+06    1.18397e+06   -4.67374e+06   -4.03147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13294e+02   -2.10877e+02   -2.68855e+01    5.41290e-06

           Step           Time
       37125000    74250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16500e+04    5.97943e+04    4.12623e+04    3.65307e+03   -9.60735e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81252e+04    3.78459e+05    9.48024e+05   -5.81680e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07723e+04   -5.86143e+06    1.18500e+06   -4.67643e+06   -4.03150e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13565e+02   -2.11156e+02    3.07329e+01    5.47494e-06

           Step           Time
       37130000    74260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14888e+04    5.97690e+04    4.11358e+04    3.75631e+03   -9.55106e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83582e+04    3.78840e+05    9.46195e+05   -5.81381e+04   -7.30814e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11775e+04   -5.86511e+06    1.18484e+06   -4.68026e+06   -4.03140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13524e+02   -2.10939e+02   -5.10726e+01    5.44630e-06

           Step           Time
       37135000    74270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13640e+04    5.98083e+04    4.12487e+04    3.68098e+03   -9.58424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83276e+04    3.78910e+05    9.46548e+05   -5.81989e+04   -7.30728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10710e+04   -5.86410e+06    1.18370e+06   -4.68040e+06   -4.03128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13223e+02   -2.11381e+02    9.40910e+00    5.43947e-06

           Step           Time
       37140000    74280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15510e+04    6.07288e+04    4.09496e+04    3.61790e+03   -9.48600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83482e+04    3.78472e+05    9.50621e+05   -5.81464e+04   -7.30980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09174e+04   -5.86223e+06    1.18386e+06   -4.67836e+06   -4.03123e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13264e+02   -2.11000e+02    4.51418e+01    5.41650e-06

           Step           Time
       37145000    74290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11691e+04    6.02713e+04    4.11342e+04    3.64922e+03   -9.67054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81489e+04    3.78133e+05    9.44829e+05   -5.81237e+04   -7.29898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12537e+04   -5.85819e+06    1.18450e+06   -4.67369e+06   -4.03120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13434e+02   -2.10835e+02   -7.38864e+00    5.42429e-06

           Step           Time
       37150000    74300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14922e+04    6.01939e+04    4.10777e+04    3.58609e+03   -9.72930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82287e+04    3.77601e+05    9.47960e+05   -5.81662e+04   -7.30429e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08801e+04   -5.86116e+06    1.18554e+06   -4.67562e+06   -4.03111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13710e+02   -2.11143e+02   -8.74283e+00    5.44158e-06

           Step           Time
       37155000    74310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16362e+04    6.02698e+04    4.12059e+04    3.54164e+03   -9.67208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82357e+04    3.77392e+05    9.46985e+05   -5.81460e+04   -7.30705e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10091e+04   -5.86459e+06    1.18024e+06   -4.68436e+06   -4.03094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12305e+02   -2.10997e+02   -2.48461e+01    5.35970e-06

           Step           Time
       37160000    74320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14308e+04    6.04533e+04    4.13050e+04    3.67646e+03   -9.80664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81529e+04    3.79519e+05    9.41889e+05   -5.80728e+04   -7.29720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14389e+04   -5.85722e+06    1.18358e+06   -4.67363e+06   -4.03090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.10466e+02   -5.30941e+01    5.44885e-06

           Step           Time
       37165000    74330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14735e+04    6.01267e+04    4.12714e+04    3.75822e+03   -9.66336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82430e+04    3.78237e+05    9.50422e+05   -5.81310e+04   -7.30929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11289e+04   -5.86242e+06    1.18456e+06   -4.67786e+06   -4.03077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13450e+02   -2.10888e+02    3.30600e+01    5.44707e-06

           Step           Time
       37170000    74340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16622e+04    6.00960e+04    4.13672e+04    3.44384e+03   -9.62517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81814e+04    3.78209e+05    9.48954e+05   -5.81600e+04   -7.30741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09995e+04   -5.86228e+06    1.18179e+06   -4.68049e+06   -4.03070e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.11098e+02    1.54578e+01    5.46643e-06

           Step           Time
       37175000    74350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15312e+04    5.96499e+04    4.13272e+04    3.59381e+03   -9.83500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83446e+04    3.78718e+05    9.47520e+05   -5.81010e+04   -7.30528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11757e+04   -5.86135e+06    1.18224e+06   -4.67912e+06   -4.03066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12835e+02   -2.10671e+02   -1.04138e+01    5.39733e-06

           Step           Time
       37180000    74360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15119e+04    6.01580e+04    4.10801e+04    3.60537e+03   -9.58691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82278e+04    3.78269e+05    9.50844e+05   -5.81963e+04   -7.30979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13178e+04   -5.86256e+06    1.18031e+06   -4.68225e+06   -4.03055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12324e+02   -2.11361e+02    4.21070e+01    5.42912e-06

           Step           Time
       37185000    74370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11299e+04    6.09793e+04    4.09723e+04    3.73696e+03   -9.51068e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82588e+04    3.78416e+05    9.45223e+05   -5.81288e+04   -7.30142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11719e+04   -5.85917e+06    1.18320e+06   -4.67598e+06   -4.03048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13089e+02   -2.10872e+02    1.11322e+01    5.38050e-06

           Step           Time
       37190000    74380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17322e+04    6.07090e+04    4.12905e+04    3.56190e+03   -9.54211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80143e+04    3.78296e+05    9.47036e+05   -5.82014e+04   -7.30228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10885e+04   -5.85829e+06    1.18364e+06   -4.67465e+06   -4.03041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.11399e+02    9.95722e+00    5.40939e-06

           Step           Time
       37195000    74390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16696e+04    5.97566e+04    4.10305e+04    3.55260e+03   -9.53805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82487e+04    3.78982e+05    9.42394e+05   -5.81431e+04   -7.30143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11222e+04   -5.86235e+06    1.18570e+06   -4.67666e+06   -4.03039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13751e+02   -2.10976e+02   -5.46194e+01    5.44170e-06

           Step           Time
       37200000    74400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17754e+04    6.05417e+04    4.12705e+04    3.73333e+03   -9.65403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81097e+04    3.78525e+05    9.47124e+05   -5.81322e+04   -7.30778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10539e+04   -5.86343e+06    1.18187e+06   -4.68156e+06   -4.03018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12737e+02   -2.10897e+02   -5.57508e+01    5.32858e-06

           Step           Time
       37205000    74410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15275e+04    6.01976e+04    4.10852e+04    3.76529e+03   -9.50569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82110e+04    3.79303e+05    9.50959e+05   -5.82379e+04   -7.30994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12138e+04   -5.86142e+06    1.18286e+06   -4.67856e+06   -4.03009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12999e+02   -2.11663e+02    8.67394e+01    5.47606e-06

Writing checkpoint, step 37208700 at Thu Sep 12 08:35:33 2024


           Step           Time
       37210000    74420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18101e+04    6.01906e+04    4.11803e+04    3.63957e+03   -9.68341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83111e+04    3.77728e+05    9.47719e+05   -5.81076e+04   -7.30198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13108e+04   -5.85788e+06    1.18244e+06   -4.67544e+06   -4.03006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.10719e+02    2.89165e+00    5.49343e-06

           Step           Time
       37215000    74430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14021e+04    5.99096e+04    4.10971e+04    3.59876e+03   -9.38294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81779e+04    3.79353e+05    9.42790e+05   -5.80219e+04   -7.30038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11740e+04   -5.86028e+06    1.18392e+06   -4.67635e+06   -4.03003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13281e+02   -2.10098e+02   -9.94002e+01    5.53332e-06

           Step           Time
       37220000    74440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18968e+04    5.98287e+04    4.11854e+04    3.65714e+03   -9.56108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82280e+04    3.78869e+05    9.50641e+05   -5.81138e+04   -7.30708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12187e+04   -5.85923e+06    1.18267e+06   -4.67656e+06   -4.02987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12949e+02   -2.10763e+02    9.13605e+00    5.49126e-06

           Step           Time
       37225000    74450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14325e+04    6.06398e+04    4.12432e+04    3.67513e+03   -9.65056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80235e+04    3.77815e+05    9.48745e+05   -5.81334e+04   -7.30786e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13640e+04   -5.86270e+06    1.18387e+06   -4.67884e+06   -4.02980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13266e+02   -2.10905e+02   -1.48254e+01    5.43113e-06

           Step           Time
       37230000    74460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15004e+04    6.01181e+04    4.12356e+04    3.54716e+03   -9.64248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83470e+04    3.78097e+05    9.48005e+05   -5.82056e+04   -7.30470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11893e+04   -5.86051e+06    1.18562e+06   -4.67490e+06   -4.02974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13729e+02   -2.11429e+02    2.57476e+01    5.54446e-06

           Step           Time
       37235000    74470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16539e+04    5.96073e+04    4.12297e+04    3.58275e+03   -9.49490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79076e+04    3.78182e+05    9.50349e+05   -5.81691e+04   -7.31136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11186e+04   -5.86539e+06    1.18162e+06   -4.68377e+06   -4.02963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12672e+02   -2.11165e+02   -2.49187e+00    5.48871e-06

           Step           Time
       37240000    74480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18132e+04    5.99008e+04    4.11953e+04    3.58901e+03   -9.59757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82011e+04    3.78815e+05    9.44033e+05   -5.81100e+04   -7.30111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10990e+04   -5.86017e+06    1.17950e+06   -4.68067e+06   -4.02956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12110e+02   -2.10736e+02   -6.58493e+01    5.31473e-06

           Step           Time
       37245000    74490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15256e+04    6.01948e+04    4.11144e+04    3.68538e+03   -9.48505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80718e+04    3.77580e+05    9.52104e+05   -5.82390e+04   -7.31383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08175e+04   -5.86646e+06    1.17908e+06   -4.68738e+06   -4.02947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12000e+02   -2.11671e+02    4.62060e+01    5.37275e-06

           Step           Time
       37250000    74500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18280e+04    5.99966e+04    4.11573e+04    3.58586e+03   -9.52585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82390e+04    3.77617e+05    9.49046e+05   -5.81975e+04   -7.30597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09674e+04   -5.86126e+06    1.18235e+06   -4.67891e+06   -4.02945e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12864e+02   -2.11370e+02   -1.50716e+01    5.49957e-06

           Step           Time
       37255000    74510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18367e+04    6.06582e+04    4.11171e+04    3.75020e+03   -9.58618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.77989e+04    3.77236e+05    9.52614e+05   -5.81713e+04   -7.30710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11306e+04   -5.85872e+06    1.18202e+06   -4.67670e+06   -4.02930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12776e+02   -2.11180e+02    3.77229e+01    5.48297e-06

           Step           Time
       37260000    74520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14327e+04    5.99942e+04    4.13028e+04    3.62451e+03   -9.62880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79600e+04    3.78699e+05    9.44507e+05   -5.81814e+04   -7.30458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11314e+04   -5.86374e+06    1.18420e+06   -4.67954e+06   -4.02930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13354e+02   -2.11253e+02   -4.02726e+01    5.50455e-06

           Step           Time
       37265000    74530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21559e+04    6.00901e+04    4.10075e+04    3.64782e+03   -9.50341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81794e+04    3.78165e+05    9.48264e+05   -5.81729e+04   -7.30787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12211e+04   -5.86282e+06    1.18489e+06   -4.67792e+06   -4.02915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13537e+02   -2.11192e+02   -1.76381e+01    5.46745e-06

           Step           Time
       37270000    74540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.08747e+04    5.98107e+04    4.11106e+04    3.59697e+03   -9.49516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85554e+04    3.78994e+05    9.53884e+05   -5.81849e+04   -7.31457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09798e+04   -5.86444e+06    1.17940e+06   -4.68504e+06   -4.02905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12084e+02   -2.11279e+02    9.57806e+01    5.44229e-06

           Step           Time
       37275000    74550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18589e+04    5.97123e+04    4.10586e+04    3.71058e+03   -9.74568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84368e+04    3.78284e+05    9.48425e+05   -5.81710e+04   -7.30743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12142e+04   -5.86264e+06    1.18278e+06   -4.67987e+06   -4.02895e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.11178e+02    2.74572e+01    5.45987e-06

           Step           Time
       37280000    74560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15547e+04    6.01212e+04    4.13223e+04    3.62608e+03   -9.75522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81347e+04    3.78463e+05    9.44496e+05   -5.81873e+04   -7.30467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13174e+04   -5.86358e+06    1.18167e+06   -4.68190e+06   -4.02893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12686e+02   -2.11296e+02   -5.72526e+01    5.53134e-06

           Step           Time
       37285000    74570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12202e+04    5.99500e+04    4.12394e+04    3.59532e+03   -9.56892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84159e+04    3.79310e+05    9.49453e+05   -5.81114e+04   -7.30852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14694e+04   -5.86155e+06    1.18396e+06   -4.67759e+06   -4.02886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13291e+02   -2.10746e+02    5.13554e+01    5.61864e-06

           Step           Time
       37290000    74580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22374e+04    6.02297e+04    4.13138e+04    3.64579e+03   -9.65771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81662e+04    3.78078e+05    9.47047e+05   -5.81326e+04   -7.30220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08492e+04   -5.85842e+06    1.18180e+06   -4.67662e+06   -4.02868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.10899e+02   -5.03618e+00    5.54152e-06

           Step           Time
       37295000    74590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20818e+04    5.97962e+04    4.12858e+04    3.60950e+03   -9.46879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78940e+04    3.78875e+05    9.48633e+05   -5.81569e+04   -7.30866e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10250e+04   -5.86308e+06    1.18530e+06   -4.67778e+06   -4.02868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13647e+02   -2.11076e+02   -6.97387e+00    5.46906e-06

           Step           Time
       37300000    74600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18798e+04    6.04627e+04    4.13478e+04    3.70290e+03   -9.74332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82299e+04    3.78472e+05    9.47281e+05   -5.81180e+04   -7.30361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13705e+04   -5.85872e+06    1.18352e+06   -4.67521e+06   -4.02861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.10794e+02   -3.68216e+01    5.33693e-06

           Step           Time
       37305000    74610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17101e+04    5.98571e+04    4.11522e+04    3.61614e+03   -9.66285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81334e+04    3.79050e+05    9.46859e+05   -5.81390e+04   -7.30530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08344e+04   -5.86189e+06    1.18215e+06   -4.67975e+06   -4.02859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12811e+02   -2.10946e+02   -3.15821e+01    5.43798e-06

           Step           Time
       37310000    74620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19281e+04    6.03720e+04    4.14432e+04    3.67719e+03   -9.49445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81094e+04    3.77618e+05    9.44127e+05   -5.81845e+04   -7.29631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09875e+04   -5.85573e+06    1.18327e+06   -4.67245e+06   -4.02840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13108e+02   -2.11276e+02   -1.85882e+01    5.43360e-06

           Step           Time
       37315000    74630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15758e+04    6.01421e+04    4.15198e+04    3.66500e+03   -9.72765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83515e+04    3.77885e+05    9.45179e+05   -5.82161e+04   -7.30184e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11340e+04   -5.86033e+06    1.18301e+06   -4.67732e+06   -4.02842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13040e+02   -2.11505e+02    1.96310e+01    5.42122e-06

           Step           Time
       37320000    74640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17107e+04    6.02364e+04    4.13730e+04    3.46174e+03   -9.78201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82279e+04    3.78772e+05    9.43471e+05   -5.81964e+04   -7.30154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08332e+04   -5.86143e+06    1.18017e+06   -4.68126e+06   -4.02827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12288e+02   -2.11362e+02   -5.32707e+01    5.44958e-06

           Step           Time
       37325000    74650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18868e+04    6.02079e+04    4.16556e+04    3.71501e+03   -9.75484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81897e+04    3.78430e+05    9.46888e+05   -5.81158e+04   -7.30374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10981e+04   -5.85954e+06    1.18383e+06   -4.67571e+06   -4.02816e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13256e+02   -2.10778e+02   -3.78808e+01    5.44959e-06

           Step           Time
       37330000    74660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18007e+04    6.01615e+04    4.12888e+04    3.48841e+03   -9.80134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83799e+04    3.78171e+05    9.46817e+05   -5.81939e+04   -7.30251e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09512e+04   -5.85944e+06    1.18281e+06   -4.67663e+06   -4.02811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.11344e+02    2.38174e+01    5.39167e-06

           Step           Time
       37335000    74670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19442e+04    6.01752e+04    4.08951e+04    3.64983e+03   -9.62932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81585e+04    3.78272e+05    9.49466e+05   -5.81019e+04   -7.30478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.17105e+04   -5.85824e+06    1.18197e+06   -4.67627e+06   -4.02798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12765e+02   -2.10677e+02    1.35123e+01    5.30712e-06

           Step           Time
       37340000    74680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11151e+04    6.00544e+04    4.09213e+04    3.62036e+03   -9.72139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80606e+04    3.77970e+05    9.49854e+05   -5.81388e+04   -7.31035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11094e+04   -5.86550e+06    1.18228e+06   -4.68322e+06   -4.02796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.10944e+02    6.36931e+00    5.44514e-06

           Step           Time
       37345000    74690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18275e+04    6.01015e+04    4.10608e+04    3.75910e+03   -9.80337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81621e+04    3.77791e+05    9.49419e+05   -5.82477e+04   -7.30879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13069e+04   -5.86342e+06    1.18096e+06   -4.68246e+06   -4.02789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.11734e+02    2.73752e+01    5.49825e-06

           Step           Time
       37350000    74700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17125e+04    6.00519e+04    4.09893e+04    3.66654e+03   -9.66716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81164e+04    3.77892e+05    9.49347e+05   -5.80914e+04   -7.30566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08585e+04   -5.86079e+06    1.18261e+06   -4.67818e+06   -4.02780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12934e+02   -2.10601e+02    9.31818e+00    5.35611e-06

           Step           Time
       37355000    74710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13709e+04    5.97546e+04    4.12678e+04    3.87620e+03   -9.71381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83775e+04    3.78186e+05    9.45043e+05   -5.81587e+04   -7.29820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13231e+04   -5.85687e+06    1.18049e+06   -4.67638e+06   -4.02775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12372e+02   -2.11089e+02   -1.27933e+01    5.31342e-06

           Step           Time
       37360000    74720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16830e+04    6.02249e+04    4.11706e+04    3.76621e+03   -9.74332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82508e+04    3.78042e+05    9.49801e+05   -5.82279e+04   -7.30965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08934e+04   -5.86379e+06    1.18393e+06   -4.67985e+06   -4.02768e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.11591e+02    5.68987e+01    5.49201e-06

           Step           Time
       37365000    74730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16556e+04    5.99020e+04    4.10133e+04    3.72992e+03   -9.65407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82883e+04    3.77593e+05    9.47774e+05   -5.81663e+04   -7.30511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11669e+04   -5.86181e+06    1.18164e+06   -4.68017e+06   -4.02758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.11144e+02    4.33218e+00    5.38565e-06

           Step           Time
       37370000    74740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17567e+04    6.00224e+04    4.07564e+04    3.82858e+03   -9.54282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81574e+04    3.77268e+05    9.50040e+05   -5.81542e+04   -7.30800e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10394e+04   -5.86283e+06    1.18058e+06   -4.68225e+06   -4.02752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12396e+02   -2.11056e+02    1.84426e+01    5.43882e-06

           Step           Time
       37375000    74750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14092e+04    6.01430e+04    4.11320e+04    3.67290e+03   -9.65770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82975e+04    3.78012e+05    9.44476e+05   -5.81749e+04   -7.29763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10651e+04   -5.85725e+06    1.18376e+06   -4.67350e+06   -4.02739e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13236e+02   -2.11206e+02    9.05031e+00    5.45822e-06

Writing checkpoint, step 37377100 at Thu Sep 12 08:50:34 2024


           Step           Time
       37380000    74760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19453e+04    6.00434e+04    4.13714e+04    3.66589e+03   -9.70055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80305e+04    3.77461e+05    9.47022e+05   -5.80995e+04   -7.30139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13915e+04   -5.85826e+06    1.17945e+06   -4.67882e+06   -4.02731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12096e+02   -2.10660e+02   -5.01809e+01    5.44315e-06

           Step           Time
       37385000    74770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18897e+04    5.97557e+04    4.13514e+04    3.60686e+03   -9.73793e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81194e+04    3.77995e+05    9.51901e+05   -5.81378e+04   -7.31141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10699e+04   -5.86360e+06    1.18245e+06   -4.68115e+06   -4.02720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12890e+02   -2.10937e+02   -2.82362e+00    5.52238e-06

           Step           Time
       37390000    74780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10543e+04    5.96199e+04    4.12786e+04    3.68123e+03   -9.68077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78876e+04    3.77808e+05    9.46805e+05   -5.81758e+04   -7.30626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06107e+04   -5.86537e+06    1.18189e+06   -4.68348e+06   -4.02727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12744e+02   -2.11213e+02    1.30660e+01    5.45814e-06

           Step           Time
       37395000    74790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16362e+04    6.00266e+04    4.11882e+04    3.67721e+03   -9.79529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81568e+04    3.77140e+05    9.46559e+05   -5.81311e+04   -7.30199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11697e+04   -5.86037e+06    1.18127e+06   -4.67910e+06   -4.02710e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12579e+02   -2.10889e+02   -1.20258e+01    5.42340e-06

           Step           Time
       37400000    74800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17526e+04    5.98768e+04    4.13116e+04    3.69081e+03   -9.68797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83891e+04    3.77779e+05    9.41780e+05   -5.80263e+04   -7.29303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08785e+04   -5.85528e+06    1.18100e+06   -4.67429e+06   -4.02711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12506e+02   -2.10130e+02   -4.97337e+01    5.42008e-06

           Step           Time
       37405000    74810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12887e+04    6.01427e+04    4.12848e+04    3.63418e+03   -9.55617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84354e+04    3.77174e+05    9.44397e+05   -5.81552e+04   -7.30021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10054e+04   -5.86056e+06    1.17992e+06   -4.68064e+06   -4.02695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12221e+02   -2.11064e+02    1.24273e+00    5.48723e-06

           Step           Time
       37410000    74820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11471e+04    6.00699e+04    4.12415e+04    3.70467e+03   -9.58804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84323e+04    3.78089e+05    9.49783e+05   -5.81256e+04   -7.31046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09690e+04   -5.86474e+06    1.18266e+06   -4.68208e+06   -4.02695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12946e+02   -2.10849e+02    4.20976e+01    5.44677e-06

           Step           Time
       37415000    74830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16890e+04    5.96601e+04    4.10289e+04    3.58318e+03   -9.67343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84258e+04    3.78514e+05    9.52188e+05   -5.81739e+04   -7.30534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12178e+04   -5.85688e+06    1.18268e+06   -4.67421e+06   -4.02680e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12951e+02   -2.11199e+02    7.88457e+01    5.43740e-06

           Step           Time
       37420000    74840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16430e+04    6.03890e+04    4.12465e+04    3.68940e+03   -9.72049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83199e+04    3.78068e+05    9.47234e+05   -5.81721e+04   -7.30317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14845e+04   -5.85899e+06    1.18338e+06   -4.67560e+06   -4.02671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13138e+02   -2.11186e+02    1.93378e+01    5.29915e-06

           Step           Time
       37425000    74850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15974e+04    5.99391e+04    4.09428e+04    3.57744e+03   -9.71095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81747e+04    3.77274e+05    9.51559e+05   -5.81881e+04   -7.30933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09595e+04   -5.86320e+06    1.18213e+06   -4.68107e+06   -4.02671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12807e+02   -2.11302e+02    1.52518e+01    5.37734e-06

           Step           Time
       37430000    74860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20014e+04    6.05108e+04    4.10408e+04    3.72621e+03   -9.73966e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80354e+04    3.77632e+05    9.50416e+05   -5.80952e+04   -7.30706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10010e+04   -5.86053e+06    1.18416e+06   -4.67637e+06   -4.02658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13345e+02   -2.10629e+02   -1.20212e+01    5.34323e-06

           Step           Time
       37435000    74870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16016e+04    5.97080e+04    4.11536e+04    3.83529e+03   -9.91563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83305e+04    3.77874e+05    9.44300e+05   -5.80876e+04   -7.30101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09955e+04   -5.86121e+06    1.18389e+06   -4.67732e+06   -4.02654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13273e+02   -2.10574e+02   -5.71102e+01    5.39922e-06

           Step           Time
       37440000    74880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13604e+04    5.99485e+04    4.10338e+04    3.62184e+03   -9.69201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83713e+04    3.78760e+05    9.47002e+05   -5.81935e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08345e+04   -5.86199e+06    1.18411e+06   -4.67788e+06   -4.02651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13330e+02   -2.11341e+02    1.72149e+01    5.50990e-06

           Step           Time
       37445000    74890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14106e+04    5.97037e+04    4.10332e+04    3.75533e+03   -9.65978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85479e+04    3.78132e+05    9.48001e+05   -5.81556e+04   -7.30352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12951e+04   -5.85946e+06    1.18296e+06   -4.67650e+06   -4.02647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.11067e+02    2.87328e+01    5.48705e-06

           Step           Time
       37450000    74900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12285e+04    6.02418e+04    4.12728e+04    3.63552e+03   -9.73991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80593e+04    3.77167e+05    9.51319e+05   -5.81253e+04   -7.30780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12361e+04   -5.86151e+06    1.17914e+06   -4.68237e+06   -4.02632e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12014e+02   -2.10847e+02    3.27601e+01    5.42983e-06

           Step           Time
       37455000    74910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14597e+04    5.91770e+04    4.12334e+04    3.70833e+03   -9.73710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83721e+04    3.77676e+05    9.46628e+05   -5.81596e+04   -7.30451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10533e+04   -5.86310e+06    1.18161e+06   -4.68149e+06   -4.02625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.11095e+02    1.14328e+00    5.43061e-06

           Step           Time
       37460000    74920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16558e+04    6.05404e+04    4.10873e+04    3.69144e+03   -9.76831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82444e+04    3.77540e+05    9.44471e+05   -5.81854e+04   -7.29674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08351e+04   -5.85663e+06    1.18293e+06   -4.67370e+06   -4.02624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13018e+02   -2.11282e+02    4.52642e+00    5.47883e-06

           Step           Time
       37465000    74930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15940e+04    6.06378e+04    4.13860e+04    3.80098e+03   -9.67118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80916e+04    3.77437e+05    9.51950e+05   -5.81207e+04   -7.31147e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.04827e+04   -5.86388e+06    1.18444e+06   -4.67944e+06   -4.02604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13417e+02   -2.10814e+02   -6.64923e-01    5.33193e-06

           Step           Time
       37470000    74940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17254e+04    5.98846e+04    4.11715e+04    3.69687e+03   -9.49400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80956e+04    3.77662e+05    9.43667e+05   -5.81092e+04   -7.29999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11593e+04   -5.86053e+06    1.18408e+06   -4.67646e+06   -4.02606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.10730e+02   -7.02611e+01    5.44559e-06

           Step           Time
       37475000    74950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16005e+04    5.98941e+04    4.11484e+04    3.80831e+03   -9.61463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82079e+04    3.78349e+05    9.47672e+05   -5.81304e+04   -7.30582e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11394e+04   -5.86174e+06    1.18190e+06   -4.67984e+06   -4.02593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12746e+02   -2.10883e+02   -3.83170e+01    5.42826e-06

           Step           Time
       37480000    74960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17143e+04    6.10207e+04    4.13582e+04    3.86590e+03   -9.76722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80803e+04    3.77684e+05    9.47413e+05   -5.81292e+04   -7.30486e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09423e+04   -5.86068e+06    1.18148e+06   -4.67920e+06   -4.02578e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.10875e+02   -1.31429e+01    5.30185e-06

           Step           Time
       37485000    74970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17069e+04    5.99197e+04    4.12224e+04    3.64849e+03   -9.48139e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79912e+04    3.78264e+05    9.45290e+05   -5.81404e+04   -7.30215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10117e+04   -5.86072e+06    1.18047e+06   -4.68024e+06   -4.02577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12368e+02   -2.10956e+02   -3.60448e+01    5.38578e-06

           Step           Time
       37490000    74980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16724e+04    5.97856e+04    4.09645e+04    3.70779e+03   -9.58832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82877e+04    3.77999e+05    9.46410e+05   -5.81500e+04   -7.30676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10662e+04   -5.86461e+06    1.18490e+06   -4.67971e+06   -4.02574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13539e+02   -2.11026e+02   -1.14827e+01    5.43441e-06

           Step           Time
       37495000    74990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17421e+04    6.01637e+04    4.12263e+04    3.79280e+03   -9.57322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82787e+04    3.77381e+05    9.43804e+05   -5.81107e+04   -7.29746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14034e+04   -5.85735e+06    1.18486e+06   -4.67249e+06   -4.02564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13529e+02   -2.10741e+02   -5.30220e+01    5.41373e-06

           Step           Time
       37500000    75000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17347e+04    6.04559e+04    4.12384e+04    3.58203e+03   -9.78894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81922e+04    3.77085e+05    9.46911e+05   -5.82026e+04   -7.30060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10730e+04   -5.85832e+06    1.18490e+06   -4.67342e+06   -4.02550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13540e+02   -2.11407e+02    1.48371e+00    5.36423e-06

           Step           Time
       37505000    75010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17442e+04    5.99760e+04    4.13885e+04    3.73484e+03   -9.68463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82464e+04    3.78010e+05    9.46770e+05   -5.81704e+04   -7.30710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08064e+04   -5.86428e+06    1.18247e+06   -4.68181e+06   -4.02543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.11174e+02   -9.14706e+00    5.37725e-06

           Step           Time
       37510000    75020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16860e+04    5.94605e+04    4.13375e+04    3.78988e+03   -9.59283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82454e+04    3.77497e+05    9.44628e+05   -5.81276e+04   -7.30150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09918e+04   -5.86159e+06    1.18044e+06   -4.68114e+06   -4.02540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12360e+02   -2.10863e+02   -5.82202e+01    5.46320e-06

           Step           Time
       37515000    75030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17569e+04    6.00848e+04    4.10633e+04    3.68651e+03   -9.56490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82903e+04    3.77795e+05    9.46169e+05   -5.80858e+04   -7.30285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12867e+04   -5.86036e+06    1.18290e+06   -4.67746e+06   -4.02528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.10561e+02   -2.09755e+01    5.37478e-06

           Step           Time
       37520000    75040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15447e+04    6.00073e+04    4.10963e+04    3.80044e+03   -9.62630e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81503e+04    3.77494e+05    9.46758e+05   -5.80569e+04   -7.30824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06533e+04   -5.86642e+06    1.18212e+06   -4.68430e+06   -4.02516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.10351e+02   -2.65322e+01    5.40354e-06

           Step           Time
       37525000    75050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18467e+04    5.96241e+04    4.12619e+04    3.68541e+03   -9.65961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82646e+04    3.76886e+05    9.48217e+05   -5.81132e+04   -7.30562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10305e+04   -5.86257e+06    1.18120e+06   -4.68138e+06   -4.02514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12559e+02   -2.10759e+02   -3.61439e+01    5.36210e-06

           Step           Time
       37530000    75060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16819e+04    5.99440e+04    4.09707e+04    3.71685e+03   -9.52696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84137e+04    3.77776e+05    9.46242e+05   -5.82458e+04   -7.30163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12036e+04   -5.85945e+06    1.18298e+06   -4.67646e+06   -4.02506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.11721e+02    1.78522e+01    5.36018e-06

           Step           Time
       37535000    75070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14998e+04    6.01545e+04    4.11190e+04    3.68876e+03   -9.56553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83171e+04    3.78176e+05    9.45562e+05   -5.82053e+04   -7.30483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10025e+04   -5.86308e+06    1.18138e+06   -4.68170e+06   -4.02500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12609e+02   -2.11427e+02   -1.11447e+01    5.41115e-06

           Step           Time
       37540000    75080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17998e+04    6.06824e+04    4.11042e+04    3.56845e+03   -9.69634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82809e+04    3.77564e+05    9.48341e+05   -5.80883e+04   -7.30408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09991e+04   -5.85953e+06    1.18131e+06   -4.67822e+06   -4.02484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12589e+02   -2.10579e+02    1.30085e+01    5.39757e-06

           Step           Time
       37545000    75090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13778e+04    6.03866e+04    4.09807e+04    3.67396e+03   -9.51687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82002e+04    3.77065e+05    9.47832e+05   -5.81404e+04   -7.30276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14851e+04   -5.85942e+06    1.18277e+06   -4.67665e+06   -4.02485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.10956e+02    3.13883e+01    5.44359e-06

Writing checkpoint, step 37545500 at Thu Sep 12 09:05:34 2024


           Step           Time
       37550000    75100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17855e+04    6.01889e+04    4.09872e+04    3.68417e+03   -9.54987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81229e+04    3.78482e+05    9.45987e+05   -5.81088e+04   -7.30171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10252e+04   -5.85910e+06    1.18547e+06   -4.67363e+06   -4.02487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13690e+02   -2.10727e+02   -5.11677e+01    5.44502e-06

           Step           Time
       37555000    75110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19038e+04    6.02923e+04    4.08844e+04    3.57321e+03   -9.65974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83466e+04    3.77871e+05    9.50317e+05   -5.81216e+04   -7.30382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14088e+04   -5.85700e+06    1.18198e+06   -4.67502e+06   -4.02469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.10820e+02    7.17837e+01    5.40273e-06

           Step           Time
       37560000    75120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14234e+04    5.99136e+04    4.09844e+04    3.66653e+03   -9.84428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83688e+04    3.78492e+05    9.47429e+05   -5.80691e+04   -7.30264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10340e+04   -5.85924e+06    1.18620e+06   -4.67304e+06   -4.02469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13885e+02   -2.10440e+02    2.37070e+01    5.42774e-06

           Step           Time
       37565000    75130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11825e+04    6.00068e+04    4.10153e+04    3.78797e+03   -9.51592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82050e+04    3.78209e+05    9.49178e+05   -5.81920e+04   -7.31141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09925e+04   -5.86654e+06    1.18493e+06   -4.68161e+06   -4.02463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13548e+02   -2.11330e+02    2.44836e+01    5.41923e-06

           Step           Time
       37570000    75140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12726e+04    6.04574e+04    4.07275e+04    3.79384e+03   -9.58965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82109e+04    3.78259e+05    9.51861e+05   -5.81158e+04   -7.31012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11750e+04   -5.86207e+06    1.18323e+06   -4.67884e+06   -4.02442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13097e+02   -2.10778e+02    4.32130e+01    5.46041e-06

           Step           Time
       37575000    75150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.08947e+04    5.97680e+04    4.13067e+04    3.46531e+03   -9.94660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85047e+04    3.78185e+05    9.52498e+05   -5.82478e+04   -7.31287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11808e+04   -5.86526e+06    1.18295e+06   -4.68231e+06   -4.02444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13024e+02   -2.11736e+02    1.30821e+02    5.45467e-06

           Step           Time
       37580000    75160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17271e+04    5.96291e+04    4.14587e+04    3.68605e+03   -9.57235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80855e+04    3.77322e+05    9.45357e+05   -5.81831e+04   -7.30541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10992e+04   -5.86480e+06    1.18252e+06   -4.68228e+06   -4.02433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.11266e+02   -5.27387e+01    5.39029e-06

           Step           Time
       37585000    75170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13658e+04    5.95337e+04    4.10188e+04    3.76143e+03   -9.73726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81261e+04    3.78008e+05    9.44702e+05   -5.81691e+04   -7.30321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11458e+04   -5.86345e+06    1.17862e+06   -4.68483e+06   -4.02426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11879e+02   -2.11164e+02   -1.47276e+01    5.33781e-06

           Step           Time
       37590000    75180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17847e+04    5.97152e+04    4.09297e+04    3.64063e+03   -9.54862e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82037e+04    3.78535e+05    9.50441e+05   -5.81440e+04   -7.30802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15131e+04   -5.86095e+06    1.18248e+06   -4.67848e+06   -4.02412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.10983e+02    2.87717e+01    5.32667e-06

           Step           Time
       37595000    75190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15126e+04    6.02862e+04    4.09066e+04    3.56822e+03   -9.53578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82144e+04    3.77518e+05    9.48025e+05   -5.81303e+04   -7.30141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11751e+04   -5.85787e+06    1.18043e+06   -4.67744e+06   -4.02412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12358e+02   -2.10883e+02    3.18206e+01    5.43446e-06

           Step           Time
       37600000    75200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14670e+04    6.06700e+04    4.10950e+04    3.70867e+03   -9.59444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84455e+04    3.77879e+05    9.48848e+05   -5.81460e+04   -7.30435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10378e+04   -5.85894e+06    1.18639e+06   -4.67255e+06   -4.02399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13933e+02   -2.10996e+02    2.98743e+01    5.54130e-06

           Step           Time
       37605000    75210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17588e+04    5.92983e+04    4.10267e+04    3.74028e+03   -9.75408e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82866e+04    3.78559e+05    9.52112e+05   -5.81512e+04   -7.31038e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13694e+04   -5.86214e+06    1.18147e+06   -4.68066e+06   -4.02393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12633e+02   -2.11035e+02    3.17474e+01    5.48866e-06

           Step           Time
       37610000    75220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19154e+04    6.02470e+04    4.09467e+04    3.85619e+03   -9.62866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82637e+04    3.77442e+05    9.45401e+05   -5.81935e+04   -7.29547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11653e+04   -5.85406e+06    1.18377e+06   -4.67029e+06   -4.02386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.11341e+02    3.94967e+01    5.44677e-06

           Step           Time
       37615000    75230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18091e+04    6.03360e+04    4.10785e+04    3.68137e+03   -9.63028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.77387e+04    3.76924e+05    9.46236e+05   -5.80814e+04   -7.30112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08233e+04   -5.86020e+06    1.18230e+06   -4.67790e+06   -4.02386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12850e+02   -2.10529e+02   -6.47891e+01    5.48451e-06

           Step           Time
       37620000    75240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17739e+04    6.06004e+04    4.09998e+04    3.63248e+03   -9.57359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81838e+04    3.77930e+05    9.48184e+05   -5.81440e+04   -7.30633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10751e+04   -5.86167e+06    1.18147e+06   -4.68020e+06   -4.02362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12632e+02   -2.10982e+02    1.79325e+01    5.53539e-06

           Step           Time
       37625000    75250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17775e+04    5.97696e+04    4.14631e+04    3.78920e+03   -9.88209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82234e+04    3.77913e+05    9.49172e+05   -5.81795e+04   -7.30366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13146e+04   -5.85829e+06    1.18198e+06   -4.67632e+06   -4.02360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.11240e+02    2.26922e+01    5.41856e-06

           Step           Time
       37630000    75260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19238e+04    5.96733e+04    4.10598e+04    3.86418e+03   -9.54435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79923e+04    3.77967e+05    9.47974e+05   -5.81222e+04   -7.30387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11382e+04   -5.85994e+06    1.18296e+06   -4.67698e+06   -4.02356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.10824e+02    8.26397e+00    5.46661e-06

           Step           Time
       37635000    75270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19299e+04    5.99293e+04    4.09747e+04    3.64257e+03   -9.60082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83689e+04    3.77578e+05    9.47595e+05   -5.81624e+04   -7.30470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12443e+04   -5.86120e+06    1.18596e+06   -4.67524e+06   -4.02349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13820e+02   -2.11116e+02    1.18725e+01    5.43566e-06

           Step           Time
       37640000    75280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18261e+04    6.02141e+04    4.14702e+04    3.67408e+03   -9.57204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82282e+04    3.77494e+05    9.48208e+05   -5.81562e+04   -7.30161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14691e+04   -5.85675e+06    1.18521e+06   -4.67154e+06   -4.02340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13620e+02   -2.11071e+02    1.18098e+01    5.49186e-06

           Step           Time
       37645000    75290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14043e+04    6.11702e+04    4.12008e+04    3.62523e+03   -9.84562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81291e+04    3.78084e+05    9.50663e+05   -5.81556e+04   -7.30503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10017e+04   -5.85775e+06    1.18240e+06   -4.67535e+06   -4.02326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.11066e+02    5.75746e+01    5.44032e-06

           Step           Time
       37650000    75300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21369e+04    6.06165e+04    4.11328e+04    3.66764e+03   -9.67003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81765e+04    3.77291e+05    9.45060e+05   -5.81218e+04   -7.30079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09472e+04   -5.85956e+06    1.18541e+06   -4.67414e+06   -4.02326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13675e+02   -2.10821e+02   -1.52212e+01    5.43658e-06

           Step           Time
       37655000    75310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14414e+04    6.01972e+04    4.12011e+04    3.70159e+03   -9.62958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80124e+04    3.78652e+05    9.45250e+05   -5.81373e+04   -7.29989e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11074e+04   -5.85810e+06    1.18542e+06   -4.67268e+06   -4.02313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13678e+02   -2.10934e+02   -1.93965e+01    5.33826e-06

           Step           Time
       37660000    75320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19780e+04    5.99508e+04    4.11994e+04    3.47451e+03   -9.71057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83128e+04    3.78282e+05    9.49691e+05   -5.81739e+04   -7.30891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12877e+04   -5.86261e+06    1.18624e+06   -4.67637e+06   -4.02306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13894e+02   -2.11199e+02   -3.37154e+00    5.39128e-06

           Step           Time
       37665000    75330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17238e+04    5.99100e+04    4.11392e+04    3.58348e+03   -9.71267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82062e+04    3.78276e+05    9.49381e+05   -5.82095e+04   -7.30538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08938e+04   -5.86018e+06    1.18257e+06   -4.67761e+06   -4.02295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.11457e+02    4.22169e+01    5.41102e-06

           Step           Time
       37670000    75340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15518e+04    6.01644e+04    4.13215e+04    3.54486e+03   -9.81911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80163e+04    3.77773e+05    9.46619e+05   -5.81338e+04   -7.30692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10390e+04   -5.86484e+06    1.17957e+06   -4.68527e+06   -4.02292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12130e+02   -2.10908e+02   -2.48536e+01    5.43210e-06

           Step           Time
       37675000    75350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16109e+04    5.99145e+04    4.10956e+04    3.53832e+03   -9.48164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82867e+04    3.78391e+05    9.48381e+05   -5.80772e+04   -7.30850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10796e+04   -5.86376e+06    1.18503e+06   -4.67873e+06   -4.02286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13573e+02   -2.10498e+02   -2.46539e+00    5.51810e-06

           Step           Time
       37680000    75360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15131e+04    6.11280e+04    4.12587e+04    3.65351e+03   -9.73243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81836e+04    3.78637e+05    9.45392e+05   -5.81715e+04   -7.30045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11273e+04   -5.85746e+06    1.18172e+06   -4.67574e+06   -4.02273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12698e+02   -2.11181e+02    1.34759e+01    5.44358e-06

           Step           Time
       37685000    75370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17711e+04    5.96445e+04    4.09255e+04    3.56101e+03   -9.57987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82738e+04    3.78519e+05    9.44955e+05   -5.81520e+04   -7.30195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05503e+04   -5.86148e+06    1.18287e+06   -4.67861e+06   -4.02270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13004e+02   -2.11040e+02   -3.39208e+01    5.53728e-06

           Step           Time
       37690000    75380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12313e+04    6.03674e+04    4.10577e+04    3.85995e+03   -9.81237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83929e+04    3.78632e+05    9.45216e+05   -5.81969e+04   -7.30360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09229e+04   -5.86192e+06    1.18241e+06   -4.67952e+06   -4.02257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12880e+02   -2.11366e+02    4.05650e+00    5.38751e-06

           Step           Time
       37695000    75390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17935e+04    6.01370e+04    4.06713e+04    3.60445e+03   -9.65183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81346e+04    3.78356e+05    9.46664e+05   -5.81662e+04   -7.30283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09962e+04   -5.86029e+06    1.18404e+06   -4.67625e+06   -4.02254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.11143e+02   -1.48842e+01    5.41090e-06

           Step           Time
       37700000    75400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17033e+04    5.96946e+04    4.08533e+04    3.66761e+03   -9.60549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83888e+04    3.78540e+05    9.47732e+05   -5.81301e+04   -7.30504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15612e+04   -5.86063e+06    1.18238e+06   -4.67825e+06   -4.02241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12873e+02   -2.10882e+02    2.80709e+01    5.42625e-06

           Step           Time
       37705000    75410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16705e+04    5.95856e+04    4.10026e+04    3.70869e+03   -9.57558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82932e+04    3.78830e+05    9.45004e+05   -5.80692e+04   -7.30099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12532e+04   -5.85929e+06    1.18303e+06   -4.67626e+06   -4.02243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13044e+02   -2.10440e+02   -3.17588e+01    5.48125e-06

           Step           Time
       37710000    75420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16468e+04    5.96087e+04    4.10511e+04    3.73196e+03   -9.81969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82170e+04    3.78465e+05    9.45231e+05   -5.81481e+04   -7.30505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13055e+04   -5.86376e+06    1.17977e+06   -4.68399e+06   -4.02236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12182e+02   -2.11012e+02   -6.70176e+01    5.41878e-06

Writing checkpoint, step 37714000 at Thu Sep 12 09:20:33 2024


           Step           Time
       37715000    75430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14185e+04    5.99985e+04    4.10577e+04    3.71654e+03   -9.69332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81888e+04    3.77438e+05    9.50400e+05   -5.81178e+04   -7.30906e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09317e+04   -5.86372e+06    1.18078e+06   -4.68294e+06   -4.02220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12450e+02   -2.10792e+02    1.31720e+01    5.36559e-06

           Step           Time
       37720000    75440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18037e+04    6.03372e+04    4.09936e+04    3.60421e+03   -9.66484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81960e+04    3.77912e+05    9.46571e+05   -5.81306e+04   -7.30626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12803e+04   -5.86336e+06    1.18300e+06   -4.68036e+06   -4.02212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.10885e+02   -2.18497e+01    5.46945e-06

           Step           Time
       37725000    75450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16484e+04    6.02103e+04    4.13047e+04    3.74302e+03   -9.59002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84773e+04    3.78036e+05    9.47561e+05   -5.81601e+04   -7.30364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13129e+04   -5.85909e+06    1.18461e+06   -4.67448e+06   -4.02205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13464e+02   -2.11099e+02    1.40033e+01    5.38513e-06

           Step           Time
       37730000    75460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20466e+04    6.04051e+04    4.10159e+04    3.63459e+03   -9.69141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80744e+04    3.77612e+05    9.51384e+05   -5.81764e+04   -7.30849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14289e+04   -5.86075e+06    1.18048e+06   -4.68028e+06   -4.02191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12369e+02   -2.11217e+02   -5.08348e+00    5.37323e-06

           Step           Time
       37735000    75470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18384e+04    6.01243e+04    4.11216e+04    3.88577e+03   -9.48816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82246e+04    3.77655e+05    9.48094e+05   -5.81223e+04   -7.30477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14137e+04   -5.86003e+06    1.18151e+06   -4.67852e+06   -4.02187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12642e+02   -2.10825e+02   -2.24360e+01    5.37021e-06

           Step           Time
       37740000    75480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16039e+04    6.05221e+04    4.16997e+04    3.65739e+03   -9.69217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81906e+04    3.78187e+05    9.49550e+05   -5.81668e+04   -7.30396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10728e+04   -5.85734e+06    1.18549e+06   -4.67184e+06   -4.02176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13697e+02   -2.11147e+02    5.78350e+01    5.32707e-06

           Step           Time
       37745000    75490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17803e+04    6.04252e+04    4.11306e+04    3.66775e+03   -9.82623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81257e+04    3.77811e+05    9.45486e+05   -5.80915e+04   -7.30299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10326e+04   -5.86145e+06    1.18454e+06   -4.67691e+06   -4.02174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13445e+02   -2.10602e+02   -3.36048e+01    5.32887e-06

           Step           Time
       37750000    75500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14213e+04    5.93893e+04    4.12886e+04    3.78747e+03   -9.60175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82144e+04    3.78471e+05    9.50703e+05   -5.81230e+04   -7.30862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07103e+04   -5.86236e+06    1.18161e+06   -4.68075e+06   -4.02165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12669e+02   -2.10830e+02    1.01268e+01    5.33262e-06

           Step           Time
       37755000    75510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16720e+04    5.98894e+04    4.11394e+04    3.64576e+03   -9.52360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80988e+04    3.77556e+05    9.46226e+05   -5.82360e+04   -7.30424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09514e+04   -5.86282e+06    1.18244e+06   -4.68038e+06   -4.02154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.11650e+02   -8.75672e+00    5.38823e-06

           Step           Time
       37760000    75520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15456e+04    6.02519e+04    4.11642e+04    3.74520e+03   -9.71541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82950e+04    3.77723e+05    9.46842e+05   -5.81596e+04   -7.30272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10942e+04   -5.85994e+06    1.18343e+06   -4.67650e+06   -4.02147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.11095e+02   -7.77158e+00    5.43441e-06

           Step           Time
       37765000    75530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19324e+04    5.99871e+04    4.11298e+04    3.58653e+03   -9.57271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81309e+04    3.78331e+05    9.45396e+05   -5.81354e+04   -7.30050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08610e+04   -5.85885e+06    1.18402e+06   -4.67482e+06   -4.02141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13308e+02   -2.10920e+02   -1.82292e+01    5.36896e-06

           Step           Time
       37770000    75540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18840e+04    6.05778e+04    4.10166e+04    3.60106e+03   -9.66013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81270e+04    3.76787e+05    9.46769e+05   -5.82109e+04   -7.30072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09276e+04   -5.85890e+06    1.18371e+06   -4.67518e+06   -4.02130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13225e+02   -2.11467e+02   -4.26565e+00    5.34944e-06

           Step           Time
       37775000    75550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14855e+04    5.98084e+04    4.12981e+04    3.73330e+03   -9.57129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80762e+04    3.77697e+05    9.47131e+05   -5.81150e+04   -7.30779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10205e+04   -5.86522e+06    1.18236e+06   -4.68286e+06   -4.02125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.10772e+02   -6.22346e+01    5.43732e-06

           Step           Time
       37780000    75560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21706e+04    6.04566e+04    4.14623e+04    3.90951e+03   -9.63788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82050e+04    3.77549e+05    9.45094e+05   -5.82304e+04   -7.30190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07990e+04   -5.86013e+06    1.18634e+06   -4.67379e+06   -4.02109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13920e+02   -2.11609e+02    2.58417e+01    5.42779e-06

           Step           Time
       37785000    75570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21202e+04    6.00518e+04    4.08417e+04    3.73798e+03   -9.72514e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84412e+04    3.78050e+05    9.48622e+05   -5.81558e+04   -7.30401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10176e+04   -5.85900e+06    1.18228e+06   -4.67672e+06   -4.02100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.11068e+02    2.60805e+00    5.38675e-06

           Step           Time
       37790000    75580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19246e+04    6.04214e+04    4.12075e+04    3.75713e+03   -9.60551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84561e+04    3.77723e+05    9.42919e+05   -5.81152e+04   -7.29569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10223e+04   -5.85598e+06    1.18526e+06   -4.67072e+06   -4.02101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13635e+02   -2.10774e+02   -1.60433e+01    5.43519e-06

           Step           Time
       37795000    75590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15266e+04    5.96879e+04    4.08082e+04    3.64403e+03   -9.57061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81597e+04    3.78501e+05    9.48834e+05   -5.81287e+04   -7.30902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07676e+04   -5.86479e+06    1.18263e+06   -4.68216e+06   -4.02092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.10871e+02   -1.36877e+01    5.37924e-06

           Step           Time
       37800000    75600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16924e+04    6.00426e+04    4.12531e+04    3.58216e+03   -9.52507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81993e+04    3.77044e+05    9.47644e+05   -5.81181e+04   -7.30593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12601e+04   -5.86286e+06    1.18085e+06   -4.68201e+06   -4.02085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12468e+02   -2.10794e+02   -1.79261e+01    5.44324e-06

           Step           Time
       37805000    75610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15219e+04    6.05034e+04    4.11925e+04    3.79622e+03   -9.55716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80899e+04    3.77916e+05    9.46482e+05   -5.81547e+04   -7.30494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10957e+04   -5.86206e+06    1.18399e+06   -4.67807e+06   -4.02084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13298e+02   -2.11060e+02   -2.48267e+01    5.31254e-06

           Step           Time
       37810000    75620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15419e+04    6.00462e+04    4.09710e+04    3.78191e+03   -9.55813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82107e+04    3.77420e+05    9.49205e+05   -5.81274e+04   -7.30624e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12515e+04   -5.86150e+06    1.18326e+06   -4.67824e+06   -4.02076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.10862e+02    1.37294e+01    5.45672e-06

           Step           Time
       37815000    75630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16150e+04    6.02561e+04    4.10187e+04    3.79418e+03   -9.66711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80274e+04    3.76791e+05    9.49563e+05   -5.81338e+04   -7.30391e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11479e+04   -5.85950e+06    1.18040e+06   -4.67910e+06   -4.02059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12350e+02   -2.10908e+02   -5.57392e+00    5.40363e-06

           Step           Time
       37820000    75640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13618e+04    6.04665e+04    4.09339e+04    3.67413e+03   -9.55056e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83512e+04    3.77754e+05    9.48285e+05   -5.82561e+04   -7.30708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06491e+04   -5.86342e+06    1.18662e+06   -4.67679e+06   -4.02060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13995e+02   -2.11796e+02    5.28250e+01    5.41321e-06

           Step           Time
       37825000    75650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17252e+04    5.97852e+04    4.05800e+04    3.58014e+03   -9.44546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81744e+04    3.77534e+05    9.45590e+05   -5.82047e+04   -7.30512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11489e+04   -5.86466e+06    1.18470e+06   -4.67996e+06   -4.02058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.11422e+02   -2.88085e+01    5.41339e-06

           Step           Time
       37830000    75660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15851e+04    6.04192e+04    4.09671e+04    3.69401e+03   -9.52593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84065e+04    3.77520e+05    9.47208e+05   -5.81909e+04   -7.30352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08306e+04   -5.86061e+06    1.18499e+06   -4.67562e+06   -4.02042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13562e+02   -2.11322e+02    2.13896e+01    5.35368e-06

           Step           Time
       37835000    75670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14613e+04    6.00876e+04    4.10588e+04    3.62095e+03   -9.68992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84514e+04    3.77635e+05    9.44831e+05   -5.82487e+04   -7.30362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07729e+04   -5.86364e+06    1.18124e+06   -4.68240e+06   -4.02030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12571e+02   -2.11742e+02    1.89564e+01    5.43413e-06

           Step           Time
       37840000    75680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20821e+04    6.04577e+04    4.10180e+04    3.67013e+03   -9.79250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83719e+04    3.77571e+05    9.48871e+05   -5.81695e+04   -7.30278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10393e+04   -5.85766e+06    1.18479e+06   -4.67287e+06   -4.02017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13511e+02   -2.11167e+02    3.35906e+01    5.37345e-06

           Step           Time
       37845000    75690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16335e+04    6.04479e+04    4.12994e+04    3.60603e+03   -9.64378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83003e+04    3.77345e+05    9.48873e+05   -5.81951e+04   -7.30470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08615e+04   -5.86017e+06    1.18042e+06   -4.67976e+06   -4.02005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12353e+02   -2.11353e+02    2.71236e+01    5.36558e-06

           Step           Time
       37850000    75700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16335e+04    6.06855e+04    4.13047e+04    3.75685e+03   -9.73955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80650e+04    3.76409e+05    9.50340e+05   -5.81735e+04   -7.31269e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10661e+04   -5.86734e+06    1.18211e+06   -4.68523e+06   -4.01996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.11196e+02   -1.37679e+01    5.43903e-06

           Step           Time
       37855000    75710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17922e+04    6.02975e+04    4.09603e+04    3.74104e+03   -9.61806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83237e+04    3.78192e+05    9.50683e+05   -5.82291e+04   -7.30896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09734e+04   -5.86184e+06    1.18575e+06   -4.67609e+06   -4.01991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13764e+02   -2.11600e+02    7.66699e+01    5.37226e-06

           Step           Time
       37860000    75720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14491e+04    6.05420e+04    4.11336e+04    3.76437e+03   -9.54556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81030e+04    3.77509e+05    9.45776e+05   -5.82002e+04   -7.30298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13918e+04   -5.86106e+06    1.18067e+06   -4.68039e+06   -4.01980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12419e+02   -2.11390e+02   -4.06899e+01    5.37439e-06

           Step           Time
       37865000    75730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22470e+04    5.99468e+04    4.12152e+04    3.58572e+03   -9.55082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83823e+04    3.76638e+05    9.39983e+05   -5.80954e+04   -7.29380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09794e+04   -5.85847e+06    1.18443e+06   -4.67403e+06   -4.01977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.10630e+02   -9.36678e+01    5.38702e-06

           Step           Time
       37870000    75740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16289e+04    6.04364e+04    4.10009e+04    3.78561e+03   -9.48528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81425e+04    3.77798e+05    9.48762e+05   -5.82039e+04   -7.30629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09588e+04   -5.86147e+06    1.18532e+06   -4.67615e+06   -4.01968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13649e+02   -2.11417e+02    3.94818e+01    5.43547e-06

           Step           Time
       37875000    75750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13548e+04    5.97997e+04    4.11322e+04    3.57774e+03   -9.44160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83757e+04    3.77294e+05    9.49921e+05   -5.82177e+04   -7.31190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11251e+04   -5.86697e+06    1.18189e+06   -4.68508e+06   -4.01958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12744e+02   -2.11517e+02    2.75785e+01    5.32583e-06

           Step           Time
       37880000    75760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15440e+04    6.01198e+04    4.13500e+04    3.70178e+03   -9.45519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82514e+04    3.77501e+05    9.45793e+05   -5.81514e+04   -7.30049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10422e+04   -5.85880e+06    1.18272e+06   -4.67607e+06   -4.01947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.11036e+02    8.48907e+00    5.35630e-06

Writing checkpoint, step 37882600 at Thu Sep 12 09:35:34 2024


           Step           Time
       37885000    75770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16644e+04    6.04751e+04    4.13920e+04    3.60021e+03   -9.62889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83307e+04    3.77732e+05    9.43520e+05   -5.81452e+04   -7.29566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14699e+04   -5.85525e+06    1.18312e+06   -4.67213e+06   -4.01935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.10991e+02   -3.21026e+00    5.37555e-06

           Step           Time
       37890000    75780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17187e+04    5.97974e+04    4.16530e+04    3.77876e+03   -9.61812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82287e+04    3.77495e+05    9.44332e+05   -5.81615e+04   -7.30130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11464e+04   -5.86093e+06    1.18263e+06   -4.67830e+06   -4.01935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.11109e+02   -3.32572e+01    5.38922e-06

           Step           Time
       37895000    75790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19452e+04    6.01795e+04    4.12318e+04    3.73056e+03   -9.78507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82221e+04    3.76989e+05    9.48773e+05   -5.80910e+04   -7.30637e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09701e+04   -5.86221e+06    1.17990e+06   -4.68231e+06   -4.01920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12215e+02   -2.10598e+02    1.00479e-01    5.28310e-06

           Step           Time
       37900000    75800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17019e+04    6.07971e+04    4.09272e+04    3.53737e+03   -9.69300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80303e+04    3.77842e+05    9.46300e+05   -5.81268e+04   -7.30052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14116e+04   -5.85779e+06    1.17931e+06   -4.67848e+06   -4.01919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12060e+02   -2.10858e+02   -4.49501e+00    5.28535e-06

           Step           Time
       37905000    75810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12730e+04    6.02105e+04    4.11865e+04    3.56301e+03   -9.60426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81387e+04    3.78534e+05    9.51640e+05   -5.81303e+04   -7.31463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10075e+04   -5.86681e+06    1.18211e+06   -4.68470e+06   -4.01910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.10883e+02    1.99268e+01    5.30502e-06

           Step           Time
       37910000    75820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20698e+04    5.98806e+04    4.11302e+04    3.79158e+03   -9.66694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80597e+04    3.77800e+05    9.48848e+05   -5.82359e+04   -7.30804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05316e+04   -5.86384e+06    1.18440e+06   -4.67944e+06   -4.01911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13407e+02   -2.11649e+02   -1.73098e+01    5.32132e-06

           Step           Time
       37915000    75830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12923e+04    5.97896e+04    4.12204e+04    3.69363e+03   -9.47817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84325e+04    3.78508e+05    9.49037e+05   -5.81725e+04   -7.30480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12397e+04   -5.85924e+06    1.18151e+06   -4.67773e+06   -4.01903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12643e+02   -2.11189e+02    5.70343e+01    5.33248e-06

           Step           Time
       37920000    75840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18780e+04    5.99565e+04    4.10124e+04    3.62082e+03   -9.49878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83603e+04    3.78062e+05    9.45054e+05   -5.81872e+04   -7.30427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08945e+04   -5.86312e+06    1.18601e+06   -4.67711e+06   -4.01900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13832e+02   -2.11296e+02    2.83894e+00    5.36200e-06

           Step           Time
       37925000    75850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19086e+04    5.97093e+04    4.11257e+04    3.52116e+03   -9.57422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79566e+04    3.78736e+05    9.47163e+05   -5.81025e+04   -7.30661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08000e+04   -5.86336e+06    1.18169e+06   -4.68168e+06   -4.01894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12690e+02   -2.10682e+02   -6.90551e+01    5.29855e-06

           Step           Time
       37930000    75860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17009e+04    6.01002e+04    4.11937e+04    3.59316e+03   -9.70316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82725e+04    3.78155e+05    9.49199e+05   -5.81192e+04   -7.30860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07389e+04   -5.86347e+06    1.18437e+06   -4.67910e+06   -4.01880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13398e+02   -2.10802e+02   -6.43630e+00    5.41792e-06

           Step           Time
       37935000    75870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16962e+04    6.08084e+04    4.13659e+04    3.63366e+03   -9.52754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80885e+04    3.77957e+05    9.46580e+05   -5.81442e+04   -7.30034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11827e+04   -5.85670e+06    1.18370e+06   -4.67299e+06   -4.01868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13223e+02   -2.10984e+02   -5.19491e+00    5.30605e-06

           Step           Time
       37940000    75880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18685e+04    6.05214e+04    4.10553e+04    3.57426e+03   -9.48992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83296e+04    3.79115e+05    9.43493e+05   -5.80866e+04   -7.29766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13201e+04   -5.85596e+06    1.18213e+06   -4.67383e+06   -4.01855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.10566e+02   -1.89036e+01    5.25156e-06

           Step           Time
       37945000    75890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24420e+04    6.03495e+04    4.10523e+04    3.56228e+03   -9.70718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82318e+04    3.78106e+05    9.53721e+05   -5.81520e+04   -7.31029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09981e+04   -5.85968e+06    1.18517e+06   -4.67452e+06   -4.01851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13610e+02   -2.11040e+02    4.34531e+01    5.16611e-06

           Step           Time
       37950000    75900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18965e+04    6.03025e+04    4.11180e+04    3.67244e+03   -9.36487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80667e+04    3.78081e+05    9.50147e+05   -5.81091e+04   -7.30768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09660e+04   -5.86091e+06    1.18545e+06   -4.67546e+06   -4.01844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13685e+02   -2.10729e+02   -2.37242e-01    5.25996e-06

           Step           Time
       37955000    75910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11898e+04    5.97914e+04    4.10533e+04    3.67870e+03   -9.50859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82933e+04    3.78918e+05    9.48611e+05   -5.81481e+04   -7.30385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10387e+04   -5.85893e+06    1.18357e+06   -4.67536e+06   -4.01843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.11012e+02    3.08999e+01    5.32134e-06

           Step           Time
       37960000    75920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17429e+04    6.03051e+04    4.14175e+04    3.67488e+03   -9.72054e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81321e+04    3.78741e+05    9.43788e+05   -5.81210e+04   -7.30064e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14510e+04   -5.85922e+06    1.18612e+06   -4.67310e+06   -4.01831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13863e+02   -2.10815e+02   -5.03040e+01    5.25852e-06

           Step           Time
       37965000    75930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16054e+04    6.00282e+04    4.09386e+04    3.57041e+03   -9.64891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82698e+04    3.79318e+05    9.43636e+05   -5.81319e+04   -7.30294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11506e+04   -5.86220e+06    1.18222e+06   -4.67998e+06   -4.01818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.10895e+02   -8.54980e+01    5.27512e-06

           Step           Time
       37970000    75940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19170e+04    6.08428e+04    4.09863e+04    3.64534e+03   -9.68866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80564e+04    3.77928e+05    9.46950e+05   -5.81502e+04   -7.30352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08629e+04   -5.86017e+06    1.18502e+06   -4.67514e+06   -4.01815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13573e+02   -2.11027e+02    3.49054e+00    5.25265e-06

           Step           Time
       37975000    75950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15186e+04    6.01014e+04    4.10603e+04    3.67820e+03   -9.59662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82805e+04    3.78700e+05    9.49016e+05   -5.82274e+04   -7.31194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10852e+04   -5.86632e+06    1.18401e+06   -4.68231e+06   -4.01807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13304e+02   -2.11588e+02    2.21996e+01    5.23200e-06

           Step           Time
       37980000    75960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20656e+04    6.02060e+04    4.08276e+04    3.63100e+03   -9.66146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80947e+04    3.77485e+05    9.47080e+05   -5.81698e+04   -7.30409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12611e+04   -5.86127e+06    1.18257e+06   -4.67870e+06   -4.01794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12923e+02   -2.11169e+02   -1.87044e+01    5.28626e-06

           Step           Time
       37985000    75970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18215e+04    6.02653e+04    4.08033e+04    3.60659e+03   -9.55268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82818e+04    3.77677e+05    9.47088e+05   -5.81504e+04   -7.30256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14242e+04   -5.85930e+06    1.18593e+06   -4.67337e+06   -4.01795e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13811e+02   -2.11028e+02    1.50888e+00    5.31690e-06

           Step           Time
       37990000    75980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15990e+04    5.97009e+04    4.09914e+04    3.77022e+03   -9.68071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82238e+04    3.78336e+05    9.44250e+05   -5.81560e+04   -7.30308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11590e+04   -5.86288e+06    1.18195e+06   -4.68093e+06   -4.01790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.11069e+02   -3.69202e+01    5.28330e-06

           Step           Time
       37995000    75990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18823e+04    6.07468e+04    4.10518e+04    3.83924e+03   -9.61500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81859e+04    3.78132e+05    9.49612e+05   -5.81942e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11199e+04   -5.85620e+06    1.18478e+06   -4.67142e+06   -4.01778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13508e+02   -2.11347e+02    2.88292e+01    5.31726e-06

           Step           Time
       38000000    76000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17006e+04    6.06374e+04    4.08558e+04    3.52230e+03   -9.61375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81434e+04    3.77579e+05    9.49760e+05   -5.81760e+04   -7.30626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12017e+04   -5.86065e+06    1.17981e+06   -4.68084e+06   -4.01764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12192e+02   -2.11214e+02    4.33953e+01    5.26283e-06

           Step           Time
       38005000    76010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15971e+04    6.07944e+04    4.10879e+04    3.67166e+03   -9.51032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82473e+04    3.77602e+05    9.45757e+05   -5.81428e+04   -7.29689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09060e+04   -5.85488e+06    1.18175e+06   -4.67313e+06   -4.01758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.10974e+02    4.26367e+01    5.29780e-06

           Step           Time
       38010000    76020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19477e+04    6.02395e+04    4.10502e+04    3.65555e+03   -9.42182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81009e+04    3.77336e+05    9.43127e+05   -5.81374e+04   -7.29621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11468e+04   -5.85716e+06    1.18427e+06   -4.67290e+06   -4.01754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13372e+02   -2.10935e+02   -5.66394e+01    5.33300e-06

           Step           Time
       38015000    76030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21023e+04    5.98009e+04    4.10643e+04    3.58055e+03   -9.53743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82513e+04    3.78458e+05    9.48606e+05   -5.80731e+04   -7.30541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11050e+04   -5.86005e+06    1.18390e+06   -4.67615e+06   -4.01744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13275e+02   -2.10468e+02    1.65012e+01    5.21655e-06

           Step           Time
       38020000    76040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17840e+04    6.01882e+04    4.14054e+04    3.66627e+03   -9.48507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81384e+04    3.78110e+05    9.48276e+05   -5.81632e+04   -7.30304e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14273e+04   -5.85769e+06    1.18227e+06   -4.67543e+06   -4.01738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12842e+02   -2.11122e+02    1.71605e+01    5.24726e-06

           Step           Time
       38025000    76050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20623e+04    6.02834e+04    4.11012e+04    3.65243e+03   -9.69835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82052e+04    3.77451e+05    9.47891e+05   -5.81070e+04   -7.29990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13319e+04   -5.85572e+06    1.18332e+06   -4.67240e+06   -4.01731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13121e+02   -2.10714e+02   -2.81413e+00    5.32140e-06

           Step           Time
       38030000    76060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16699e+04    6.03894e+04    4.11408e+04    3.63693e+03   -9.73535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82017e+04    3.77516e+05    9.44663e+05   -5.80909e+04   -7.30374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12852e+04   -5.86307e+06    1.18256e+06   -4.68050e+06   -4.01714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.10598e+02   -7.16712e+01    5.39360e-06

           Step           Time
       38035000    76070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15806e+04    5.98770e+04    4.10429e+04    3.62808e+03   -9.51902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82301e+04    3.76863e+05    9.40892e+05   -5.80765e+04   -7.29729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08496e+04   -5.86192e+06    1.18258e+06   -4.67934e+06   -4.01724e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.10493e+02   -9.45055e+01    5.37391e-06

           Step           Time
       38040000    76080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18264e+04    6.10174e+04    4.11118e+04    3.54923e+03   -9.58751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82381e+04    3.77267e+05    9.47430e+05   -5.81092e+04   -7.30190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10785e+04   -5.85808e+06    1.18262e+06   -4.67546e+06   -4.01701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.10730e+02    1.24804e+01    5.37935e-06

           Step           Time
       38045000    76090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17859e+04    5.94201e+04    4.15382e+04    3.70608e+03   -9.55774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80512e+04    3.78638e+05    9.44736e+05   -5.81209e+04   -7.30131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11137e+04   -5.85999e+06    1.18271e+06   -4.67728e+06   -4.01701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.10815e+02   -6.58994e+01    5.38989e-06

           Step           Time
       38050000    76100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17872e+04    6.03904e+04    4.11017e+04    3.45377e+03   -9.51144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79136e+04    3.77162e+05    9.45309e+05   -5.81314e+04   -7.29953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10702e+04   -5.85899e+06    1.18145e+06   -4.67754e+06   -4.01695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.10891e+02   -7.15011e+01    5.29869e-06

Writing checkpoint, step 38051100 at Thu Sep 12 09:50:34 2024


           Step           Time
       38055000    76110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18731e+04    6.03259e+04    4.07197e+04    3.61239e+03   -9.35453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81865e+04    3.77402e+05    9.53408e+05   -5.82052e+04   -7.31470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10944e+04   -5.86564e+06    1.18110e+06   -4.68454e+06   -4.01679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.11426e+02    3.59125e+01    5.28991e-06

           Step           Time
       38060000    76120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14144e+04    5.98155e+04    4.14650e+04    3.68450e+03   -9.52100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82569e+04    3.76969e+05    9.41043e+05   -5.81020e+04   -7.29466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09474e+04   -5.85869e+06    1.18037e+06   -4.67832e+06   -4.01674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12340e+02   -2.10678e+02   -8.19970e+01    5.30870e-06

           Step           Time
       38065000    76130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17217e+04    6.00294e+04    4.10133e+04    3.70696e+03   -9.22417e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82566e+04    3.77482e+05    9.44863e+05   -5.81633e+04   -7.30144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10889e+04   -5.86066e+06    1.18101e+06   -4.67966e+06   -4.01665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12509e+02   -2.11122e+02   -3.47875e+01    5.42206e-06

           Step           Time
       38070000    76140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15667e+04    6.01080e+04    4.10416e+04    3.61495e+03   -9.63217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81451e+04    3.77887e+05    9.45436e+05   -5.81623e+04   -7.30699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14179e+04   -5.86557e+06    1.18168e+06   -4.68389e+06   -4.01661e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12687e+02   -2.11115e+02   -3.72270e+01    5.31325e-06

           Step           Time
       38075000    76150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16498e+04    5.93184e+04    4.10347e+04    3.72494e+03   -9.32839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84609e+04    3.77656e+05    9.51416e+05   -5.81481e+04   -7.30930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13854e+04   -5.86213e+06    1.18279e+06   -4.67934e+06   -4.01655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.11012e+02    4.77342e+01    5.35597e-06

           Step           Time
       38080000    76160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17516e+04    5.98442e+04    4.10433e+04    3.60214e+03   -9.68905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81027e+04    3.77346e+05    9.51818e+05   -5.81336e+04   -7.30940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09473e+04   -5.86277e+06    1.18197e+06   -4.68080e+06   -4.01650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12764e+02   -2.10907e+02    1.86831e+00    5.39949e-06

           Step           Time
       38085000    76170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19994e+04    6.01551e+04    4.10016e+04    3.55621e+03   -9.49536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81904e+04    3.77356e+05    9.49552e+05   -5.81757e+04   -7.30784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11872e+04   -5.86251e+06    1.18372e+06   -4.67879e+06   -4.01640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13228e+02   -2.11212e+02   -8.41337e+00    5.40540e-06

           Step           Time
       38090000    76180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17372e+04    5.97802e+04    4.09421e+04    3.77617e+03   -9.41327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81396e+04    3.77532e+05    9.43704e+05   -5.81409e+04   -7.29849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10556e+04   -5.85938e+06    1.18387e+06   -4.67551e+06   -4.01631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13267e+02   -2.10960e+02   -5.05437e+01    5.42790e-06

           Step           Time
       38095000    76190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15523e+04    6.02124e+04    4.11355e+04    3.60226e+03   -9.64717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83364e+04    3.77114e+05    9.44900e+05   -5.80891e+04   -7.30084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12728e+04   -5.86046e+06    1.17835e+06   -4.68210e+06   -4.01623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11806e+02   -2.10585e+02   -2.47019e+01    5.26181e-06

           Step           Time
       38100000    76200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13431e+04    6.04246e+04    4.12644e+04    3.71324e+03   -9.48750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84189e+04    3.77226e+05    9.42257e+05   -5.81177e+04   -7.29924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09947e+04   -5.86120e+06    1.18271e+06   -4.67850e+06   -4.01611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12959e+02   -2.10792e+02   -6.43887e+01    5.37458e-06

           Step           Time
       38105000    76210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15105e+04    6.03701e+04    4.08964e+04    3.68679e+03   -9.42705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81019e+04    3.77500e+05    9.45954e+05   -5.81426e+04   -7.30210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09383e+04   -5.86071e+06    1.18297e+06   -4.67774e+06   -4.01604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13029e+02   -2.10972e+02    2.22295e+01    5.35810e-06

           Step           Time
       38110000    76220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14547e+04    5.98927e+04    4.14224e+04    3.64869e+03   -9.63617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83552e+04    3.77289e+05    9.51695e+05   -5.82509e+04   -7.31363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07005e+04   -5.86706e+06    1.18279e+06   -4.68427e+06   -4.01598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12980e+02   -2.11758e+02    6.94512e+01    5.29090e-06

           Step           Time
       38115000    76230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14293e+04    5.99541e+04    4.10751e+04    3.54169e+03   -9.32022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81741e+04    3.77554e+05    9.46258e+05   -5.81312e+04   -7.30279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10181e+04   -5.86124e+06    1.18160e+06   -4.67964e+06   -4.01594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12667e+02   -2.10890e+02   -3.63504e+01    5.29107e-06

           Step           Time
       38120000    76240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16864e+04    5.98031e+04    4.12111e+04    3.90083e+03   -9.42675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81949e+04    3.78135e+05    9.51733e+05   -5.81909e+04   -7.31044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11198e+04   -5.86227e+06    1.18377e+06   -4.67850e+06   -4.01590e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13241e+02   -2.11323e+02    5.29470e+01    5.36697e-06

           Step           Time
       38125000    76250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15830e+04    6.01658e+04    4.09891e+04    3.86203e+03   -9.48903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82528e+04    3.78080e+05    9.44549e+05   -5.82100e+04   -7.30154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07523e+04   -5.86101e+06    1.18047e+06   -4.68054e+06   -4.01574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12367e+02   -2.11461e+02   -2.58290e+01    5.27654e-06

           Step           Time
       38130000    76260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17201e+04    5.96165e+04    4.10861e+04    3.58301e+03   -9.65281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83041e+04    3.78342e+05    9.48873e+05   -5.81830e+04   -7.30812e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10799e+04   -5.86335e+06    1.18399e+06   -4.67935e+06   -4.01569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13300e+02   -2.11265e+02    3.16649e+01    5.36564e-06

           Step           Time
       38135000    76270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15571e+04    5.94935e+04    4.13272e+04    3.77655e+03   -9.61711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82673e+04    3.77846e+05    9.48578e+05   -5.81212e+04   -7.30291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09359e+04   -5.85886e+06    1.18179e+06   -4.67707e+06   -4.01566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.10817e+02    2.04012e+01    5.32207e-06

           Step           Time
       38140000    76280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16421e+04    6.05256e+04    4.08834e+04    3.76601e+03   -9.41178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82769e+04    3.77668e+05    9.52133e+05   -5.82105e+04   -7.31194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09156e+04   -5.86375e+06    1.18605e+06   -4.67770e+06   -4.01548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13843e+02   -2.11464e+02    8.31302e+01    5.31011e-06

           Step           Time
       38145000    76290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24938e+04    6.00085e+04    4.11847e+04    3.66819e+03   -9.50718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80634e+04    3.78108e+05    9.44705e+05   -5.81130e+04   -7.30326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10139e+04   -5.86164e+06    1.18458e+06   -4.67705e+06   -4.01542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13456e+02   -2.10757e+02   -9.93856e+01    5.30936e-06

           Step           Time
       38150000    76300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15187e+04    6.03178e+04    4.13817e+04    3.79732e+03   -9.61337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81536e+04    3.78531e+05    9.50599e+05   -5.81865e+04   -7.30625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14483e+04   -5.85830e+06    1.18554e+06   -4.67277e+06   -4.01533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13708e+02   -2.11291e+02    4.26494e+01    5.33964e-06

           Step           Time
       38155000    76310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17351e+04    6.04925e+04    4.07985e+04    3.53067e+03   -9.51444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82494e+04    3.77013e+05    9.49108e+05   -5.81011e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12003e+04   -5.86067e+06    1.18390e+06   -4.67677e+06   -4.01534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13276e+02   -2.10671e+02    2.71230e+01    5.32365e-06

           Step           Time
       38160000    76320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16040e+04    6.05913e+04    4.12076e+04    3.63527e+03   -9.45578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83621e+04    3.77063e+05    9.51960e+05   -5.81879e+04   -7.31037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11781e+04   -5.86241e+06    1.17921e+06   -4.68320e+06   -4.01506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12033e+02   -2.11301e+02    8.74879e+01    5.24775e-06

           Step           Time
       38165000    76330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12920e+04    6.06548e+04    4.11083e+04    3.51707e+03   -9.56644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81392e+04    3.77467e+05    9.51998e+05   -5.81461e+04   -7.31093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14244e+04   -5.86304e+06    1.18114e+06   -4.68191e+06   -4.01501e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12543e+02   -2.10997e+02    8.24064e+01    5.33570e-06

           Step           Time
       38170000    76340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15319e+04    6.00561e+04    4.09853e+04    3.59308e+03   -9.69510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83881e+04    3.78297e+05    9.46537e+05   -5.81004e+04   -7.30105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11789e+04   -5.85828e+06    1.18235e+06   -4.67593e+06   -4.01498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.10667e+02    1.06826e+01    5.21826e-06

           Step           Time
       38175000    76350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19513e+04    6.04061e+04    4.10215e+04    3.56376e+03   -9.40931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83182e+04    3.77764e+05    9.47918e+05   -5.81752e+04   -7.30508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10762e+04   -5.86064e+06    1.18318e+06   -4.67746e+06   -4.01492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13085e+02   -2.11209e+02    6.16246e+00    5.34323e-06

           Step           Time
       38180000    76360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16339e+04    5.95008e+04    4.08788e+04    3.63976e+03   -9.78948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82217e+04    3.77723e+05    9.48752e+05   -5.82195e+04   -7.30721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09261e+04   -5.86394e+06    1.18071e+06   -4.68323e+06   -4.01487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12429e+02   -2.11530e+02    2.53331e+01    5.39159e-06

           Step           Time
       38185000    76370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11685e+04    5.99617e+04    4.06460e+04    3.73549e+03   -9.48822e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83327e+04    3.78192e+05    9.51483e+05   -5.81317e+04   -7.31126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12129e+04   -5.86415e+06    1.18303e+06   -4.68112e+06   -4.01478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13045e+02   -2.10893e+02    8.73426e+01    5.34188e-06

           Step           Time
       38190000    76380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11751e+04    6.05116e+04    4.09322e+04    3.87285e+03   -9.44531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83715e+04    3.78450e+05    9.46098e+05   -5.82082e+04   -7.30577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09016e+04   -5.86311e+06    1.18761e+06   -4.67550e+06   -4.01477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14257e+02   -2.11448e+02    3.01955e+01    5.38824e-06

           Step           Time
       38195000    76390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14314e+04    5.95512e+04    4.12870e+04    3.64448e+03   -9.50040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83856e+04    3.78141e+05    9.48620e+05   -5.82283e+04   -7.30756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11393e+04   -5.86309e+06    1.18308e+06   -4.68001e+06   -4.01471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13057e+02   -2.11593e+02    5.58646e+01    5.32110e-06

           Step           Time
       38200000    76400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14633e+04    6.04293e+04    4.11240e+04    3.67521e+03   -9.62545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82543e+04    3.79217e+05    9.49956e+05   -5.81598e+04   -7.30927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10956e+04   -5.86184e+06    1.17937e+06   -4.68247e+06   -4.01449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12076e+02   -2.11096e+02    3.19775e+01    5.32186e-06

           Step           Time
       38205000    76410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18472e+04    5.97222e+04    4.11186e+04    3.69188e+03   -9.73767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83369e+04    3.78473e+05    9.44825e+05   -5.82091e+04   -7.30567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09266e+04   -5.86467e+06    1.18371e+06   -4.68096e+06   -4.01451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13225e+02   -2.11454e+02   -3.14787e+01    5.25252e-06

           Step           Time
       38210000    76420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17819e+04    6.02116e+04    4.10850e+04    3.61630e+03   -9.51320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84210e+04    3.77740e+05    9.44704e+05   -5.81335e+04   -7.30161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11101e+04   -5.86059e+06    1.18442e+06   -4.67616e+06   -4.01434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13413e+02   -2.10906e+02   -1.05417e+01    5.27081e-06

           Step           Time
       38215000    76430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17641e+04    6.02643e+04    4.11104e+04    3.58276e+03   -9.67732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83481e+04    3.77895e+05    9.47054e+05   -5.81744e+04   -7.30440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06807e+04   -5.86155e+06    1.18560e+06   -4.67594e+06   -4.01434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13726e+02   -2.11203e+02    7.58560e+00    5.32164e-06

Writing checkpoint, step 38219600 at Thu Sep 12 10:05:33 2024


           Step           Time
       38220000    76440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14983e+04    6.04043e+04    4.10504e+04    3.69157e+03   -9.55274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81654e+04    3.77482e+05    9.48023e+05   -5.81924e+04   -7.30571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10752e+04   -5.86207e+06    1.18068e+06   -4.68139e+06   -4.01424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12423e+02   -2.11333e+02    9.55087e+00    5.31771e-06

           Step           Time
       38225000    76450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15124e+04    5.96606e+04    4.10533e+04    3.59348e+03   -9.58526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83073e+04    3.77088e+05    9.45952e+05   -5.81677e+04   -7.30199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06636e+04   -5.86191e+06    1.18103e+06   -4.68088e+06   -4.01415e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12514e+02   -2.11154e+02   -1.51468e+01    5.25777e-06

           Step           Time
       38230000    76460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17637e+04    6.07447e+04    4.12655e+04    3.53964e+03   -9.67654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82613e+04    3.77270e+05    9.47973e+05   -5.81351e+04   -7.30603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11157e+04   -5.86191e+06    1.18724e+06   -4.67467e+06   -4.01405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14158e+02   -2.10918e+02    7.57671e+00    5.19007e-06

           Step           Time
       38235000    76470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13658e+04    6.02021e+04    4.10385e+04    3.65767e+03   -9.39575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81474e+04    3.77501e+05    9.52773e+05   -5.81559e+04   -7.30829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08344e+04   -5.86032e+06    1.18283e+06   -4.67749e+06   -4.01398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.11069e+02    6.56334e+01    5.43068e-06

           Step           Time
       38240000    76480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18411e+04    5.99641e+04    4.11531e+04    3.76396e+03   -9.57968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81367e+04    3.77080e+05    9.44266e+05   -5.81247e+04   -7.29953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09998e+04   -5.86003e+06    1.18281e+06   -4.67722e+06   -4.01396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.10842e+02   -8.89183e+01    5.40152e-06

           Step           Time
       38245000    76490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12999e+04    5.99951e+04    4.06969e+04    3.51555e+03   -9.40033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81407e+04    3.77850e+05    9.49421e+05   -5.81113e+04   -7.30534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10942e+04   -5.86084e+06    1.18056e+06   -4.68028e+06   -4.01386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12390e+02   -2.10746e+02    2.91322e+01    5.42711e-06

           Step           Time
       38250000    76500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17926e+04    5.99458e+04    4.09221e+04    3.54043e+03   -9.42396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82903e+04    3.77892e+05    9.50558e+05   -5.81193e+04   -7.30631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11393e+04   -5.85977e+06    1.17913e+06   -4.68064e+06   -4.01372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12014e+02   -2.10803e+02    4.31036e+01    5.37089e-06

           Step           Time
       38255000    76510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15931e+04    5.99107e+04    4.10198e+04    3.68134e+03   -9.64347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83743e+04    3.78191e+05    9.47825e+05   -5.81307e+04   -7.30283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10801e+04   -5.85893e+06    1.18287e+06   -4.67606e+06   -4.01369e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13002e+02   -2.10886e+02    1.21867e+01    5.39248e-06

           Step           Time
       38260000    76520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13290e+04    6.06207e+04    4.10486e+04    3.64833e+03   -9.52521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81440e+04    3.77296e+05    9.48510e+05   -5.81262e+04   -7.30687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10300e+04   -5.86289e+06    1.17732e+06   -4.68557e+06   -4.01355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11534e+02   -2.10853e+02   -9.13544e+00    5.36016e-06

           Step           Time
       38265000    76530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17068e+04    5.97733e+04    4.14229e+04    3.70635e+03   -9.69451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81544e+04    3.78894e+05    9.49877e+05   -5.81736e+04   -7.30789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07369e+04   -5.86149e+06    1.18462e+06   -4.67687e+06   -4.01354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13465e+02   -2.11197e+02    2.46238e+01    5.39161e-06

           Step           Time
       38270000    76540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16188e+04    5.95006e+04    4.16293e+04    3.69817e+03   -9.76617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80207e+04    3.77592e+05    9.49063e+05   -5.81535e+04   -7.30952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07781e+04   -5.86554e+06    1.18342e+06   -4.68211e+06   -4.01347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13149e+02   -2.11051e+02   -9.30541e+00    5.34419e-06

           Step           Time
       38275000    76550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13139e+04    6.09005e+04    4.10705e+04    3.67464e+03   -9.63885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82994e+04    3.78487e+05    9.46424e+05   -5.81229e+04   -7.30100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12757e+04   -5.85731e+06    1.18326e+06   -4.67406e+06   -4.01326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.10829e+02    3.88476e+01    5.38313e-06

           Step           Time
       38280000    76560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16951e+04    6.06045e+04    4.12339e+04    3.63909e+03   -9.50830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82299e+04    3.78160e+05    9.43865e+05   -5.81868e+04   -7.29984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08944e+04   -5.85921e+06    1.18567e+06   -4.67355e+06   -4.01324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13742e+02   -2.11292e+02   -1.72900e+01    5.27771e-06

           Step           Time
       38285000    76570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14283e+04    6.00241e+04    4.11838e+04    3.62952e+03   -9.60500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78668e+04    3.77195e+05    9.50845e+05   -5.81476e+04   -7.30871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11257e+04   -5.86316e+06    1.18114e+06   -4.68202e+06   -4.01326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12546e+02   -2.11009e+02    2.34400e+01    5.39016e-06

           Step           Time
       38290000    76580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20594e+04    5.95205e+04    4.13422e+04    3.70876e+03   -9.74163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83790e+04    3.77283e+05    9.51997e+05   -5.82179e+04   -7.30927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10616e+04   -5.86188e+06    1.18024e+06   -4.68163e+06   -4.01310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12308e+02   -2.11519e+02    8.42593e+01    5.36542e-06

           Step           Time
       38295000    76590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14160e+04    6.01700e+04    4.12371e+04    3.83983e+03   -9.83438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82053e+04    3.78305e+05    9.49756e+05   -5.81288e+04   -7.30768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13253e+04   -5.86139e+06    1.18349e+06   -4.67790e+06   -4.01299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13167e+02   -2.10872e+02    4.63783e+01    5.32011e-06

           Step           Time
       38300000    76600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17065e+04    6.08018e+04    4.12273e+04    3.67594e+03   -9.65524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78686e+04    3.78001e+05    9.45886e+05   -5.80584e+04   -7.30022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12704e+04   -5.85749e+06    1.18402e+06   -4.67347e+06   -4.01295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.10363e+02   -3.49059e+01    5.41155e-06

           Step           Time
       38305000    76610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16873e+04    5.97796e+04    4.12741e+04    3.84546e+03   -9.64021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81154e+04    3.77916e+05    9.50802e+05   -5.81335e+04   -7.30751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09589e+04   -5.86091e+06    1.18117e+06   -4.67974e+06   -4.01282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12552e+02   -2.10906e+02    2.14672e+01    5.38279e-06

           Step           Time
       38310000    76620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13506e+04    6.05043e+04    4.11771e+04    3.67637e+03   -9.60718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81544e+04    3.77843e+05    9.54284e+05   -5.82183e+04   -7.30890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11840e+04   -5.85855e+06    1.18101e+06   -4.67755e+06   -4.01273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12509e+02   -2.11521e+02    9.54784e+01    5.41659e-06

           Step           Time
       38315000    76630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18822e+04    6.03164e+04    4.12432e+04    3.65712e+03   -9.55771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82068e+04    3.77225e+05    9.46933e+05   -5.81413e+04   -7.30093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07252e+04   -5.85844e+06    1.18548e+06   -4.67296e+06   -4.01275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13694e+02   -2.10962e+02   -8.05565e+00    5.43366e-06

           Step           Time
       38320000    76640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16401e+04    6.07567e+04    4.15637e+04    3.82643e+03   -9.51213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81594e+04    3.78383e+05    9.49680e+05   -5.81397e+04   -7.30633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11853e+04   -5.85878e+06    1.18344e+06   -4.67534e+06   -4.01255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13153e+02   -2.10951e+02    3.97841e+01    5.33476e-06

           Step           Time
       38325000    76650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18733e+04    6.03805e+04    4.09192e+04    3.79526e+03   -9.62246e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82612e+04    3.77552e+05    9.46085e+05   -5.81180e+04   -7.30054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16466e+04   -5.85777e+06    1.18401e+06   -4.67375e+06   -4.01259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.10794e+02   -2.38829e+01    5.34694e-06

           Step           Time
       38330000    76660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14581e+04    6.08214e+04    4.09186e+04    3.60902e+03   -9.64305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85481e+04    3.77737e+05    9.44644e+05   -5.82117e+04   -7.29990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12688e+04   -5.85875e+06    1.18259e+06   -4.67616e+06   -4.01244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12928e+02   -2.11473e+02    3.25929e+01    5.46944e-06

           Step           Time
       38335000    76670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17241e+04    5.98914e+04    4.11872e+04    3.75666e+03   -9.47192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80965e+04    3.77342e+05    9.50383e+05   -5.81527e+04   -7.30802e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08490e+04   -5.86242e+06    1.18637e+06   -4.67605e+06   -4.01246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13928e+02   -2.11045e+02    2.62995e+01    5.42337e-06

           Step           Time
       38340000    76680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20383e+04    6.02357e+04    4.09970e+04    3.71083e+03   -9.65533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79102e+04    3.77047e+05    9.44796e+05   -5.80917e+04   -7.29745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13034e+04   -5.85716e+06    1.18266e+06   -4.67450e+06   -4.01246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12946e+02   -2.10603e+02   -6.76975e+01    5.41316e-06

           Step           Time
       38345000    76690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17488e+04    5.92286e+04    4.12378e+04    3.81034e+03   -9.60555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83082e+04    3.78345e+05    9.46470e+05   -5.81796e+04   -7.30593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10662e+04   -5.86350e+06    1.18589e+06   -4.67761e+06   -4.01236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13800e+02   -2.11241e+02    3.39632e+01    5.41473e-06

           Step           Time
       38350000    76700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16793e+04    5.94405e+04    4.12690e+04    3.83913e+03   -9.52930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82604e+04    3.77658e+05    9.44606e+05   -5.80650e+04   -7.29756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12022e+04   -5.85720e+06    1.18065e+06   -4.67655e+06   -4.01229e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12415e+02   -2.10410e+02   -2.59627e+01    5.41472e-06

           Step           Time
       38355000    76710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18822e+04    6.03065e+04    4.10340e+04    3.51546e+03   -9.58351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82109e+04    3.77044e+05    9.47496e+05   -5.80908e+04   -7.29902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11073e+04   -5.85610e+06    1.17967e+06   -4.67642e+06   -4.01209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12156e+02   -2.10597e+02   -4.21364e+00    5.41326e-06

           Step           Time
       38360000    76720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16605e+04    5.97187e+04    4.11419e+04    3.90657e+03   -9.63968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82974e+04    3.78461e+05    9.48464e+05   -5.81308e+04   -7.30918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11037e+04   -5.86420e+06    1.18275e+06   -4.68145e+06   -4.01198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.10887e+02   -5.24761e+00    5.44087e-06

           Step           Time
       38365000    76730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16426e+04    6.00307e+04    4.13428e+04    3.78637e+03   -9.69960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81419e+04    3.77715e+05    9.48638e+05   -5.80814e+04   -7.30467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11318e+04   -5.86002e+06    1.18297e+06   -4.67704e+06   -4.01199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13030e+02   -2.10529e+02   -1.06596e+01    5.38931e-06

           Step           Time
       38370000    76740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15746e+04    6.00466e+04    4.09175e+04    3.61014e+03   -9.65825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83694e+04    3.77651e+05    9.47213e+05   -5.82459e+04   -7.30546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08220e+04   -5.86316e+06    1.18400e+06   -4.67916e+06   -4.01188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13301e+02   -2.11722e+02    1.73931e+01    5.41164e-06

           Step           Time
       38375000    76750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17705e+04    6.02064e+04    4.13399e+04    3.61937e+03   -9.70027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80097e+04    3.76573e+05    9.46933e+05   -5.81571e+04   -7.30564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13085e+04   -5.86373e+06    1.18107e+06   -4.68266e+06   -4.01182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12527e+02   -2.11077e+02   -2.55432e+01    5.32709e-06

           Step           Time
       38380000    76760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20629e+04    6.00435e+04    4.14140e+04    3.43233e+03   -9.72282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83555e+04    3.77052e+05    9.46347e+05   -5.81694e+04   -7.30173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09514e+04   -5.85996e+06    1.18049e+06   -4.67947e+06   -4.01174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12373e+02   -2.11167e+02    8.36140e+00    5.40078e-06

           Step           Time
       38385000    76770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19018e+04    6.01506e+04    4.11213e+04    3.66840e+03   -9.31953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80805e+04    3.77724e+05    9.46944e+05   -5.82619e+04   -7.30463e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09675e+04   -5.86165e+06    1.18529e+06   -4.67636e+06   -4.01170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13643e+02   -2.11838e+02    3.01066e+01    5.37001e-06

Writing checkpoint, step 38388200 at Thu Sep 12 10:20:34 2024


           Step           Time
       38390000    76780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13875e+04    6.06164e+04    4.11317e+04    3.86732e+03   -9.66855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81718e+04    3.77618e+05    9.49677e+05   -5.82212e+04   -7.30610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13730e+04   -5.86015e+06    1.18724e+06   -4.67291e+06   -4.01162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14157e+02   -2.11543e+02    3.46053e+01    5.45879e-06

           Step           Time
       38395000    76790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15618e+04    5.96531e+04    4.09924e+04    3.66440e+03   -9.50954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81441e+04    3.77882e+05    9.48388e+05   -5.81283e+04   -7.30578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10781e+04   -5.86205e+06    1.18317e+06   -4.67888e+06   -4.01159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13082e+02   -2.10869e+02   -1.83383e+01    5.42749e-06

           Step           Time
       38400000    76800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16149e+04    6.01419e+04    4.10235e+04    3.62479e+03   -9.69422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83093e+04    3.77515e+05    9.46463e+05   -5.80792e+04   -7.30522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11605e+04   -5.86314e+06    1.18298e+06   -4.68016e+06   -4.01152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.10513e+02   -2.93436e+00    5.47052e-06

           Step           Time
       38405000    76810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12638e+04    5.98767e+04    4.09948e+04    3.76883e+03   -9.68864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82277e+04    3.77216e+05    9.50584e+05   -5.81349e+04   -7.30922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11029e+04   -5.86401e+06    1.18246e+06   -4.68155e+06   -4.01151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.10916e+02    4.63619e+01    5.38134e-06

           Step           Time
       38410000    76820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16481e+04    6.00023e+04    4.10094e+04    3.87648e+03   -9.64075e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82991e+04    3.77560e+05    9.44709e+05   -5.81248e+04   -7.30248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09842e+04   -5.86216e+06    1.18452e+06   -4.67764e+06   -4.01140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13438e+02   -2.10843e+02   -4.30343e+01    5.39406e-06

           Step           Time
       38415000    76830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18852e+04    6.00877e+04    4.10871e+04    3.73978e+03   -9.42473e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83805e+04    3.77222e+05    9.46044e+05   -5.80971e+04   -7.29832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12344e+04   -5.85616e+06    1.18273e+06   -4.67343e+06   -4.01131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12966e+02   -2.10643e+02    1.47232e+01    5.37255e-06

           Step           Time
       38420000    76840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13464e+04    6.00489e+04    4.14094e+04    3.80203e+03   -9.59570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80999e+04    3.77554e+05    9.48363e+05   -5.81298e+04   -7.30379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10736e+04   -5.85982e+06    1.18309e+06   -4.67673e+06   -4.01125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.10879e+02   -6.08216e+00    5.37595e-06

           Step           Time
       38425000    76850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17293e+04    6.05723e+04    4.10817e+04    3.61913e+03   -9.66171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83943e+04    3.77643e+05    9.54694e+05   -5.82396e+04   -7.31016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12020e+04   -5.85913e+06    1.18324e+06   -4.67589e+06   -4.01112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13100e+02   -2.11676e+02    9.52345e+01    5.38099e-06

           Step           Time
       38430000    76860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11955e+04    5.99694e+04    4.12234e+04    3.74794e+03   -9.69585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82615e+04    3.78717e+05    9.42202e+05   -5.81681e+04   -7.29777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13664e+04   -5.85896e+06    1.18228e+06   -4.67668e+06   -4.01114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.11157e+02   -2.94100e+01    5.32895e-06

           Step           Time
       38435000    76870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16168e+04    5.98282e+04    4.06897e+04    3.73476e+03   -9.49423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81163e+04    3.78547e+05    9.48806e+05   -5.81167e+04   -7.30890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07645e+04   -5.86441e+06    1.18145e+06   -4.68295e+06   -4.01101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12627e+02   -2.10784e+02    1.94912e+00    5.37055e-06

           Step           Time
       38440000    76880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12393e+04    5.99185e+04    4.08561e+04    3.66002e+03   -9.68710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81395e+04    3.78342e+05    9.51986e+05   -5.82263e+04   -7.31593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08277e+04   -5.86887e+06    1.18068e+06   -4.68820e+06   -4.01096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12422e+02   -2.11580e+02    2.20675e+01    5.31478e-06

           Step           Time
       38445000    76890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17441e+04    5.96821e+04    4.09915e+04    3.65283e+03   -9.68016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81059e+04    3.77021e+05    9.49770e+05   -5.82616e+04   -7.30830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11698e+04   -5.86410e+06    1.18534e+06   -4.67876e+06   -4.01095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13655e+02   -2.11836e+02    6.15840e+01    5.36125e-06

           Step           Time
       38450000    76900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13050e+04    5.95762e+04    4.11322e+04    3.80461e+03   -9.47971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82880e+04    3.78729e+05    9.49145e+05   -5.82161e+04   -7.30987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12847e+04   -5.86430e+06    1.17776e+06   -4.68654e+06   -4.01077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11651e+02   -2.11505e+02    4.74800e+01    5.37630e-06

           Step           Time
       38455000    76910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17082e+04    5.93446e+04    4.10572e+04    3.68826e+03   -9.51842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84256e+04    3.78761e+05    9.50573e+05   -5.81805e+04   -7.31142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13912e+04   -5.86417e+06    1.18202e+06   -4.68214e+06   -4.01071e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.11247e+02    6.34539e+01    5.31502e-06

           Step           Time
       38460000    76920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18136e+04    6.00893e+04    4.10530e+04    3.76010e+03   -9.65191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79821e+04    3.77262e+05    9.49060e+05   -5.81271e+04   -7.30710e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12611e+04   -5.86260e+06    1.18410e+06   -4.67850e+06   -4.01067e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13326e+02   -2.10860e+02    1.89945e+01    5.31522e-06

           Step           Time
       38465000    76930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15134e+04    5.98741e+04    4.09691e+04    3.68582e+03   -9.39383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83060e+04    3.78112e+05    9.48925e+05   -5.81762e+04   -7.30841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10434e+04   -5.86355e+06    1.18524e+06   -4.67832e+06   -4.01058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13629e+02   -2.11216e+02    1.00140e+01    5.30847e-06

           Step           Time
       38470000    76940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17453e+04    5.99890e+04    4.10409e+04    3.76725e+03   -9.58790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81721e+04    3.77467e+05    9.47755e+05   -5.82087e+04   -7.30590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07011e+04   -5.86306e+06    1.18082e+06   -4.68224e+06   -4.01043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12460e+02   -2.11451e+02    1.33363e+01    5.39275e-06

           Step           Time
       38475000    76950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19751e+04    6.00302e+04    4.13124e+04    3.50292e+03   -9.57127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81861e+04    3.77694e+05    9.45932e+05   -5.81130e+04   -7.30323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12203e+04   -5.86106e+06    1.18436e+06   -4.67670e+06   -4.01041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13398e+02   -2.10757e+02   -5.52579e+01    5.30356e-06

           Step           Time
       38480000    76960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20447e+04    6.01713e+04    4.10865e+04    3.66788e+03   -9.51101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81067e+04    3.76766e+05    9.48639e+05   -5.81800e+04   -7.30449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10344e+04   -5.86067e+06    1.18216e+06   -4.67851e+06   -4.01035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12814e+02   -2.11243e+02    9.25191e+00    5.36066e-06

           Step           Time
       38485000    76970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15235e+04    5.96767e+04    4.13444e+04    3.75157e+03   -9.64402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82879e+04    3.78816e+05    9.49197e+05   -5.81375e+04   -7.30663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11291e+04   -5.86069e+06    1.18144e+06   -4.67924e+06   -4.01020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12625e+02   -2.10935e+02    3.08464e+01    5.35522e-06

           Step           Time
       38490000    76980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15449e+04    6.06497e+04    4.11458e+04    3.81071e+03   -9.66517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82165e+04    3.77219e+05    9.49307e+05   -5.81631e+04   -7.30576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10012e+04   -5.86070e+06    1.18470e+06   -4.67600e+06   -4.01015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13487e+02   -2.11121e+02    3.76670e+01    5.33498e-06

           Step           Time
       38495000    76990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14761e+04    6.00836e+04    4.09868e+04    3.70576e+03   -9.51664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82785e+04    3.77460e+05    9.47458e+05   -5.81947e+04   -7.30685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09934e+04   -5.86412e+06    1.18197e+06   -4.68215e+06   -4.01006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12764e+02   -2.11350e+02   -4.08981e+01    5.25577e-06

           Step           Time
       38500000    77000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14875e+04    6.00136e+04    4.09905e+04    3.71557e+03   -9.51984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83924e+04    3.77290e+05    9.49512e+05   -5.81619e+04   -7.30559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11640e+04   -5.86071e+06    1.18382e+06   -4.67689e+06   -4.01006e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13254e+02   -2.11112e+02    1.66294e+01    5.30360e-06

           Step           Time
       38505000    77010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17078e+04    6.04743e+04    4.12843e+04    3.70107e+03   -9.66173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83830e+04    3.77683e+05    9.44267e+05   -5.81349e+04   -7.29461e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09165e+04   -5.85399e+06    1.18255e+06   -4.67145e+06   -4.00986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12917e+02   -2.10916e+02   -1.20916e+00    5.29094e-06

           Step           Time
       38510000    77020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15322e+04    5.99333e+04    4.11854e+04    3.63573e+03   -9.75403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85098e+04    3.77208e+05    9.42100e+05   -5.80586e+04   -7.29453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12150e+04   -5.85703e+06    1.18235e+06   -4.67468e+06   -4.00977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.10364e+02   -2.78664e+01    5.42977e-06

           Step           Time
       38515000    77030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14096e+04    6.01962e+04    4.10836e+04    3.65169e+03   -9.65108e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82994e+04    3.77670e+05    9.48849e+05   -5.81401e+04   -7.30589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13177e+04   -5.86120e+06    1.18284e+06   -4.67836e+06   -4.00974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12994e+02   -2.10954e+02    1.32722e+01    5.40912e-06

           Step           Time
       38520000    77040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13015e+04    5.99080e+04    4.08888e+04    3.76117e+03   -9.69972e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82826e+04    3.78303e+05    9.49160e+05   -5.81941e+04   -7.30834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10560e+04   -5.86358e+06    1.18386e+06   -4.67972e+06   -4.00968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13263e+02   -2.11346e+02    2.48300e+01    5.31831e-06

           Step           Time
       38525000    77050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17400e+04    6.01855e+04    4.09094e+04    3.59187e+03   -9.71395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83641e+04    3.78204e+05    9.47912e+05   -5.82127e+04   -7.30457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11346e+04   -5.86045e+06    1.18137e+06   -4.67908e+06   -4.00959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12606e+02   -2.11480e+02    3.28487e+01    5.26859e-06

           Step           Time
       38530000    77060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15496e+04    5.97714e+04    4.11063e+04    3.69341e+03   -9.64552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83138e+04    3.77253e+05    9.46429e+05   -5.82324e+04   -7.30509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11697e+04   -5.86368e+06    1.18083e+06   -4.68285e+06   -4.00952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12463e+02   -2.11623e+02    2.69099e+01    5.32610e-06

           Step           Time
       38535000    77070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12925e+04    6.00491e+04    4.09311e+04    3.72259e+03   -9.60281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82303e+04    3.77022e+05    9.46828e+05   -5.81400e+04   -7.30156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09008e+04   -5.86033e+06    1.18177e+06   -4.67856e+06   -4.00951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12712e+02   -2.10953e+02    2.45734e+01    5.25097e-06

           Step           Time
       38540000    77080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11285e+04    6.07336e+04    4.11243e+04    3.64837e+03   -9.88000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83687e+04    3.78744e+05    9.48606e+05   -5.81467e+04   -7.30414e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13720e+04   -5.85844e+06    1.18462e+06   -4.67383e+06   -4.00935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13465e+02   -2.11002e+02    7.53495e+01    5.33962e-06

           Step           Time
       38545000    77090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12338e+04    5.99690e+04    4.08157e+04    3.72097e+03   -9.78200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82708e+04    3.78496e+05    9.44218e+05   -5.81409e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09789e+04   -5.86380e+06    1.18385e+06   -4.67995e+06   -4.00932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13260e+02   -2.10960e+02   -4.41030e+01    5.30870e-06

           Step           Time
       38550000    77100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23808e+04    6.00540e+04    4.10947e+04    3.87848e+03   -9.65451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81129e+04    3.77762e+05    9.44326e+05   -5.81785e+04   -7.30017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09966e+04   -5.85940e+06    1.18562e+06   -4.67378e+06   -4.00922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13731e+02   -2.11232e+02   -5.31235e+01    5.35998e-06

           Step           Time
       38555000    77110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19274e+04    5.98639e+04    4.12116e+04    3.73369e+03   -9.80095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80921e+04    3.78789e+05    9.44223e+05   -5.81679e+04   -7.30347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11407e+04   -5.86246e+06    1.18201e+06   -4.68045e+06   -4.00908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12775e+02   -2.11155e+02   -4.17212e+01    5.39393e-06

Writing checkpoint, step 38556700 at Thu Sep 12 10:35:34 2024


           Step           Time
       38560000    77120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14623e+04    5.96566e+04    4.09558e+04    3.73028e+03   -9.62931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81683e+04    3.78510e+05    9.45426e+05   -5.81679e+04   -7.30365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08412e+04   -5.86270e+06    1.18190e+06   -4.68080e+06   -4.00907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12745e+02   -2.11156e+02   -3.21688e+00    5.39079e-06

           Step           Time
       38565000    77130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14384e+04    6.03075e+04    4.12071e+04    3.70012e+03   -9.66926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83805e+04    3.78003e+05    9.48868e+05   -5.81361e+04   -7.30196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11919e+04   -5.85666e+06    1.18224e+06   -4.67442e+06   -4.00899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12837e+02   -2.10925e+02    2.19963e+01    5.37755e-06

           Step           Time
       38570000    77140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16627e+04    6.05609e+04    4.11772e+04    3.80319e+03   -9.49406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81809e+04    3.78869e+05    9.43565e+05   -5.82087e+04   -7.29772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15199e+04   -5.85609e+06    1.18207e+06   -4.67402e+06   -4.00885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12790e+02   -2.11451e+02   -2.08503e+01    5.32303e-06

           Step           Time
       38575000    77150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16828e+04    5.99974e+04    4.08502e+04    3.65922e+03   -9.41459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80023e+04    3.78074e+05    9.44491e+05   -5.81755e+04   -7.30555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09444e+04   -5.86544e+06    1.18340e+06   -4.68205e+06   -4.00890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13142e+02   -2.11211e+02   -7.15122e+01    5.31349e-06

           Step           Time
       38580000    77160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17167e+04    6.05171e+04    4.14671e+04    3.67032e+03   -9.66383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82086e+04    3.78249e+05    9.42493e+05   -5.81121e+04   -7.29907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11992e+04   -5.85933e+06    1.18003e+06   -4.67930e+06   -4.00870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12250e+02   -2.10751e+02   -5.90115e+01    5.36711e-06

           Step           Time
       38585000    77170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11899e+04    6.00808e+04    4.09116e+04    3.66352e+03   -9.74812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83096e+04    3.78255e+05    9.45476e+05   -5.80729e+04   -7.29755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10193e+04   -5.85646e+06    1.18299e+06   -4.67347e+06   -4.00881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.10467e+02   -3.03588e+01    5.50692e-06

           Step           Time
       38590000    77180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16610e+04    6.04449e+04    4.13694e+04    3.57905e+03   -9.71527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81413e+04    3.78077e+05    9.52187e+05   -5.81705e+04   -7.30819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11737e+04   -5.85944e+06    1.18391e+06   -4.67553e+06   -4.00856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13277e+02   -2.11174e+02    5.17654e+01    5.46078e-06

           Step           Time
       38595000    77190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17318e+04    5.95609e+04    4.12183e+04    3.73068e+03   -9.63680e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80382e+04    3.78087e+05    9.47734e+05   -5.81032e+04   -7.30542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10073e+04   -5.86205e+06    1.18023e+06   -4.68182e+06   -4.00855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12303e+02   -2.10687e+02   -4.56176e+01    5.37528e-06

           Step           Time
       38600000    77200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16168e+04    5.97625e+04    4.11640e+04    3.80020e+03   -9.64220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82082e+04    3.78978e+05    9.40729e+05   -5.80982e+04   -7.29794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12128e+04   -5.86020e+06    1.18141e+06   -4.67880e+06   -4.00843e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12615e+02   -2.10650e+02   -1.13492e+02    5.32336e-06

           Step           Time
       38605000    77210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17958e+04    5.99280e+04    4.10721e+04    3.71225e+03   -9.50636e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80403e+04    3.78662e+05    9.46035e+05   -5.81538e+04   -7.30297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10947e+04   -5.86029e+06    1.18450e+06   -4.67579e+06   -4.00831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13432e+02   -2.11054e+02   -1.33473e+01    5.40555e-06

           Step           Time
       38610000    77220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19688e+04    6.05724e+04    4.11499e+04    3.63677e+03   -9.70005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82481e+04    3.77616e+05    9.45898e+05   -5.80521e+04   -7.30010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12418e+04   -5.85752e+06    1.18579e+06   -4.67174e+06   -4.00820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13774e+02   -2.10317e+02   -3.15315e+01    5.28689e-06

           Step           Time
       38615000    77230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15386e+04    6.02434e+04    4.13899e+04    3.71233e+03   -9.79386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83751e+04    3.77758e+05    9.47540e+05   -5.81394e+04   -7.29998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15139e+04   -5.85584e+06    1.18302e+06   -4.67282e+06   -4.00817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13043e+02   -2.10949e+02    4.29812e+01    5.31948e-06

           Step           Time
       38620000    77240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19439e+04    6.02477e+04    4.07809e+04    3.64371e+03   -9.57640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81182e+04    3.78632e+05    9.42309e+05   -5.81347e+04   -7.29378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13400e+04   -5.85448e+06    1.18362e+06   -4.67086e+06   -4.00812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13201e+02   -2.10915e+02   -2.70326e+01    5.36340e-06

           Step           Time
       38625000    77250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13190e+04    6.03011e+04    4.12387e+04    3.52684e+03   -9.55639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81874e+04    3.77719e+05    9.47193e+05   -5.81056e+04   -7.30077e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10572e+04   -5.85789e+06    1.18439e+06   -4.67350e+06   -4.00812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13403e+02   -2.10704e+02    1.99116e+00    5.39046e-06

           Step           Time
       38630000    77260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14802e+04    6.01076e+04    4.10448e+04    3.67943e+03   -9.52197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81033e+04    3.77934e+05    9.44025e+05   -5.81151e+04   -7.30113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05738e+04   -5.86181e+06    1.18179e+06   -4.68002e+06   -4.00802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.10773e+02   -7.22390e+01    5.38669e-06

           Step           Time
       38635000    77270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16966e+04    6.04585e+04    4.11535e+04    3.72281e+03   -9.60928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82688e+04    3.78451e+05    9.46540e+05   -5.82114e+04   -7.30094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09828e+04   -5.85749e+06    1.18186e+06   -4.67563e+06   -4.00792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12736e+02   -2.11471e+02    2.98963e+01    5.41004e-06

           Step           Time
       38640000    77280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14156e+04    6.01065e+04    4.10887e+04    3.66108e+03   -9.71130e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82719e+04    3.77662e+05    9.48991e+05   -5.80641e+04   -7.30733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14040e+04   -5.86251e+06    1.18112e+06   -4.68138e+06   -4.00790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12540e+02   -2.10404e+02    3.33827e+00    5.45294e-06

           Step           Time
       38645000    77290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12735e+04    5.97556e+04    4.12141e+04    3.68192e+03   -9.74596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81725e+04    3.78531e+05    9.45027e+05   -5.81711e+04   -7.29983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10485e+04   -5.85905e+06    1.18358e+06   -4.67547e+06   -4.00792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.11179e+02    1.58596e+01    5.38775e-06

           Step           Time
       38650000    77300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15350e+04    6.02050e+04    4.09879e+04    3.62906e+03   -9.50916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80710e+04    3.78331e+05    9.50574e+05   -5.81447e+04   -7.30777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06068e+04   -5.86149e+06    1.18159e+06   -4.67990e+06   -4.00772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12664e+02   -2.10988e+02    5.18325e+00    5.33100e-06

           Step           Time
       38655000    77310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19371e+04    6.06842e+04    4.11574e+04    3.69346e+03   -9.57478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81468e+04    3.77574e+05    9.47678e+05   -5.81956e+04   -7.30459e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10442e+04   -5.86044e+06    1.18400e+06   -4.67645e+06   -4.00762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13300e+02   -2.11356e+02    1.55863e+01    5.38883e-06

           Step           Time
       38660000    77320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15753e+04    6.05020e+04    4.11066e+04    3.63429e+03   -9.67552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79068e+04    3.78653e+05    9.46654e+05   -5.81293e+04   -7.30572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09756e+04   -5.86252e+06    1.18039e+06   -4.68213e+06   -4.00754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12345e+02   -2.10876e+02   -2.64773e+01    5.37394e-06

           Step           Time
       38665000    77330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17027e+04    6.03904e+04    4.08337e+04    3.58627e+03   -9.63155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84410e+04    3.77850e+05    9.47171e+05   -5.80975e+04   -7.29816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10694e+04   -5.85485e+06    1.18332e+06   -4.67152e+06   -4.00753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.10645e+02    2.32913e+01    5.32287e-06

           Step           Time
       38670000    77340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15856e+04    5.98903e+04    4.14079e+04    3.67734e+03   -9.72765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81272e+04    3.78024e+05    9.47132e+05   -5.82026e+04   -7.30547e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09833e+04   -5.86257e+06    1.18323e+06   -4.67934e+06   -4.00744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.11408e+02    1.03947e+01    5.38936e-06

           Step           Time
       38675000    77350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12912e+04    5.99401e+04    4.10332e+04    3.62705e+03   -9.62527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84082e+04    3.77844e+05    9.50290e+05   -5.81954e+04   -7.31492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08492e+04   -5.86945e+06    1.18231e+06   -4.68714e+06   -4.00730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12855e+02   -2.11355e+02    1.58774e+01    5.36648e-06

           Step           Time
       38680000    77360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17177e+04    6.02013e+04    4.11830e+04    3.59448e+03   -9.52974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80622e+04    3.77353e+05    9.46803e+05   -5.81018e+04   -7.30388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10464e+04   -5.86156e+06    1.18362e+06   -4.67794e+06   -4.00728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.10677e+02   -2.86895e+00    5.31765e-06

           Step           Time
       38685000    77370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12693e+04    6.01450e+04    4.09308e+04    3.85505e+03   -9.58160e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81951e+04    3.77350e+05    9.50608e+05   -5.81678e+04   -7.31208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11861e+04   -5.86629e+06    1.17962e+06   -4.68668e+06   -4.00711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12141e+02   -2.11154e+02    2.13085e+01    5.35403e-06

           Step           Time
       38690000    77380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21085e+04    5.93141e+04    4.14079e+04    3.65425e+03   -9.71030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79653e+04    3.78067e+05    9.47650e+05   -5.80934e+04   -7.30350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09179e+04   -5.86022e+06    1.18021e+06   -4.68001e+06   -4.00711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12298e+02   -2.10615e+02   -3.54921e+01    5.31347e-06

           Step           Time
       38695000    77390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15231e+04    5.99650e+04    4.06356e+04    3.58898e+03   -9.54338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80748e+04    3.77507e+05    9.50403e+05   -5.81850e+04   -7.31013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12533e+04   -5.86490e+06    1.18044e+06   -4.68447e+06   -4.00694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12358e+02   -2.11279e+02    3.16842e+01    5.47827e-06

           Step           Time
       38700000    77400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14878e+04    6.01769e+04    4.14793e+04    3.69198e+03   -9.51169e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82175e+04    3.78070e+05    9.51745e+05   -5.81359e+04   -7.31059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08348e+04   -5.86253e+06    1.18277e+06   -4.67977e+06   -4.00687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.10923e+02    6.27958e+01    5.28174e-06

           Step           Time
       38705000    77410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15451e+04    5.98679e+04    4.13204e+04    3.57227e+03   -9.84818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80983e+04    3.77971e+05    9.49307e+05   -5.81658e+04   -7.30766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09746e+04   -5.86302e+06    1.17980e+06   -4.68321e+06   -4.00685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12191e+02   -2.11140e+02    3.31556e+00    5.36174e-06

           Step           Time
       38710000    77420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20569e+04    6.11199e+04    4.11825e+04    3.66558e+03   -9.67469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82241e+04    3.77334e+05    9.45397e+05   -5.80294e+04   -7.29864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13200e+04   -5.85605e+06    1.18212e+06   -4.67393e+06   -4.00669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.10152e+02   -6.24970e+01    5.32213e-06

           Step           Time
       38715000    77430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14288e+04    6.01240e+04    4.10454e+04    3.57259e+03   -9.48727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82043e+04    3.77542e+05    9.46127e+05   -5.81192e+04   -7.29912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10192e+04   -5.85766e+06    1.18105e+06   -4.67662e+06   -4.00674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12520e+02   -2.10802e+02   -1.55384e+01    5.34343e-06

           Step           Time
       38720000    77440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15876e+04    6.00787e+04    4.11577e+04    3.65864e+03   -9.60042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83687e+04    3.78512e+05    9.45257e+05   -5.81279e+04   -7.29925e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13103e+04   -5.85705e+06    1.18383e+06   -4.67322e+06   -4.00665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13255e+02   -2.10866e+02    6.18674e+00    5.42402e-06

           Step           Time
       38725000    77450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19221e+04    6.02570e+04    4.12737e+04    3.62799e+03   -9.71074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81224e+04    3.77511e+05    9.44892e+05   -5.81693e+04   -7.30123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11081e+04   -5.86040e+06    1.18441e+06   -4.67599e+06   -4.00658e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13409e+02   -2.11165e+02   -7.32524e+00    5.39581e-06

Writing checkpoint, step 38725200 at Thu Sep 12 10:50:33 2024


           Step           Time
       38730000    77460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17690e+04    5.94243e+04    4.11344e+04    3.70888e+03   -9.69755e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82948e+04    3.78929e+05    9.48640e+05   -5.82072e+04   -7.30723e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09630e+04   -5.86227e+06    1.18529e+06   -4.67698e+06   -4.00652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13643e+02   -2.11441e+02    6.34753e+01    5.36087e-06

           Step           Time
       38735000    77470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17322e+04    6.02348e+04    4.11159e+04    3.70512e+03   -9.78988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81535e+04    3.77667e+05    9.46568e+05   -5.81757e+04   -7.30172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12525e+04   -5.85926e+06    1.18176e+06   -4.67750e+06   -4.00630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12709e+02   -2.11212e+02    1.61621e+00    5.34796e-06

           Step           Time
       38740000    77480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18740e+04    6.01482e+04    4.13486e+04    3.59871e+03   -9.69252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82894e+04    3.77386e+05    9.44656e+05   -5.80511e+04   -7.30072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11080e+04   -5.86005e+06    1.18099e+06   -4.67906e+06   -4.00623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12505e+02   -2.10309e+02   -4.03764e+01    5.36212e-06

           Step           Time
       38745000    77490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20551e+04    6.05166e+04    4.10582e+04    3.47446e+03   -9.56704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80168e+04    3.76489e+05    9.45786e+05   -5.81172e+04   -7.29888e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05869e+04   -5.85858e+06    1.18464e+06   -4.67393e+06   -4.00624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13472e+02   -2.10788e+02   -3.45822e+01    5.43623e-06

           Step           Time
       38750000    77500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16208e+04    5.99608e+04    4.10874e+04    3.65788e+03   -9.61223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81719e+04    3.77685e+05    9.48659e+05   -5.80969e+04   -7.30312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14626e+04   -5.85852e+06    1.18178e+06   -4.67674e+06   -4.00612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12714e+02   -2.10641e+02    1.25318e+01    5.42284e-06

           Step           Time
       38755000    77510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17903e+04    6.04660e+04    4.11413e+04    3.65107e+03   -9.60358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83284e+04    3.76551e+05    9.48116e+05   -5.82442e+04   -7.30589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08120e+04   -5.86288e+06    1.18339e+06   -4.67950e+06   -4.00602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13139e+02   -2.11710e+02    4.22374e+01    5.39074e-06

           Step           Time
       38760000    77520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17381e+04    6.02125e+04    4.10603e+04    3.69766e+03   -9.57107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81077e+04    3.77458e+05    9.49668e+05   -5.81309e+04   -7.30781e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07840e+04   -5.86279e+06    1.18109e+06   -4.68170e+06   -4.00594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12531e+02   -2.10888e+02   -1.34442e-01    5.36028e-06

           Step           Time
       38765000    77530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15906e+04    6.00162e+04    4.14170e+04    3.74890e+03   -9.87001e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82331e+04    3.76540e+05    9.50715e+05   -5.81083e+04   -7.30929e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10257e+04   -5.86398e+06    1.18367e+06   -4.68030e+06   -4.00588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13215e+02   -2.10724e+02    1.47107e+01    5.28281e-06

           Step           Time
       38770000    77540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16749e+04    6.07139e+04    4.08823e+04    3.67579e+03   -9.48334e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82480e+04    3.76515e+05    9.49324e+05   -5.81455e+04   -7.30827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13488e+04   -5.86352e+06    1.18710e+06   -4.67642e+06   -4.00577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14121e+02   -2.10993e+02    2.18173e+01    5.45829e-06

           Step           Time
       38775000    77550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18979e+04    5.99570e+04    4.10906e+04    3.73412e+03   -9.81681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81906e+04    3.77345e+05    9.47436e+05   -5.82340e+04   -7.30626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09659e+04   -5.86369e+06    1.18474e+06   -4.67894e+06   -4.00581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13498e+02   -2.11635e+02   -2.16224e+01    5.34154e-06

           Step           Time
       38780000    77560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21815e+04    6.03489e+04    4.11759e+04    3.67569e+03   -9.61791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81167e+04    3.78243e+05    9.52244e+05   -5.82499e+04   -7.31022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07798e+04   -5.86132e+06    1.18520e+06   -4.67612e+06   -4.00565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13618e+02   -2.11751e+02    6.37266e+01    5.38949e-06

           Step           Time
       38785000    77570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19293e+04    6.00811e+04    4.09942e+04    3.65276e+03   -9.48669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81734e+04    3.77643e+05    9.44438e+05   -5.80900e+04   -7.29849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14536e+04   -5.85770e+06    1.18275e+06   -4.67495e+06   -4.00552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.10591e+02   -5.66418e+01    5.38484e-06

           Step           Time
       38790000    77580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15952e+04    6.05388e+04    4.08616e+04    3.72047e+03   -9.63864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82431e+04    3.77428e+05    9.50458e+05   -5.80679e+04   -7.30844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06335e+04   -5.86267e+06    1.18416e+06   -4.67850e+06   -4.00544e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13345e+02   -2.10431e+02    2.76036e+00    5.34966e-06

           Step           Time
       38795000    77590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16410e+04    6.09072e+04    4.11240e+04    3.61174e+03   -9.60329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80691e+04    3.78264e+05    9.49074e+05   -5.81643e+04   -7.30311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08475e+04   -5.85734e+06    1.18468e+06   -4.67266e+06   -4.00538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13480e+02   -2.11129e+02    5.28565e+01    5.49473e-06

           Step           Time
       38800000    77600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18075e+04    6.07662e+04    4.11164e+04    3.73336e+03   -9.49778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78074e+04    3.77871e+05    9.44083e+05   -5.82028e+04   -7.29994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14247e+04   -5.85903e+06    1.18349e+06   -4.67554e+06   -4.00530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.11409e+02   -4.59329e+01    5.40866e-06

           Step           Time
       38805000    77610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14784e+04    6.01549e+04    4.08815e+04    3.68042e+03   -9.55855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81720e+04    3.77947e+05    9.49848e+05   -5.82506e+04   -7.30773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09129e+04   -5.86246e+06    1.18152e+06   -4.68094e+06   -4.00521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12646e+02   -2.11756e+02    4.83420e+01    5.39440e-06

           Step           Time
       38810000    77620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18115e+04    5.98597e+04    4.12462e+04    3.63399e+03   -9.53141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80593e+04    3.77940e+05    9.44103e+05   -5.81420e+04   -7.30070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06440e+04   -5.86108e+06    1.18177e+06   -4.67931e+06   -4.00515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12710e+02   -2.10968e+02   -5.41378e+01    5.44154e-06

           Step           Time
       38815000    77630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15961e+04    5.97841e+04    4.08099e+04    3.63544e+03   -9.55713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80518e+04    3.78145e+05    9.49085e+05   -5.81368e+04   -7.30663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13026e+04   -5.86191e+06    1.18198e+06   -4.67993e+06   -4.00511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12767e+02   -2.10930e+02    8.02424e+00    5.37840e-06

           Step           Time
       38820000    77640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14059e+04    6.00076e+04    4.11314e+04    3.85176e+03   -9.49451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81880e+04    3.78447e+05    9.45769e+05   -5.80973e+04   -7.30576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12522e+04   -5.86330e+06    1.18212e+06   -4.68118e+06   -4.00499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12804e+02   -2.10644e+02   -5.35581e+01    5.32576e-06

           Step           Time
       38825000    77650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16159e+04    6.02311e+04    4.11876e+04    3.62874e+03   -9.73886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81186e+04    3.77947e+05    9.46332e+05   -5.82371e+04   -7.30746e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09391e+04   -5.86544e+06    1.18429e+06   -4.68115e+06   -4.00494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13377e+02   -2.11657e+02   -5.08001e+00    5.29051e-06

           Step           Time
       38830000    77660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17642e+04    6.00554e+04    4.13693e+04    3.72090e+03   -9.61958e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80804e+04    3.77390e+05    9.49862e+05   -5.80812e+04   -7.30688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13422e+04   -5.86100e+06    1.18054e+06   -4.68045e+06   -4.00481e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12387e+02   -2.10527e+02   -4.25985e+00    5.45455e-06

           Step           Time
       38835000    77670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20377e+04    5.96580e+04    4.09211e+04    3.76789e+03   -9.63392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82252e+04    3.78272e+05    9.51299e+05   -5.81845e+04   -7.30456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09697e+04   -5.85722e+06    1.18426e+06   -4.67296e+06   -4.00479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13371e+02   -2.11276e+02    6.05021e+01    5.29756e-06

           Step           Time
       38840000    77680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14575e+04    6.01695e+04    4.10292e+04    3.57002e+03   -9.44527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81146e+04    3.78029e+05    9.48925e+05   -5.82098e+04   -7.30669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11917e+04   -5.86186e+06    1.17836e+06   -4.68350e+06   -4.00458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11809e+02   -2.11460e+02    2.80400e+01    5.39022e-06

           Step           Time
       38845000    77690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18403e+04    6.00315e+04    4.11220e+04    3.63697e+03   -9.58835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78823e+04    3.78210e+05    9.47030e+05   -5.81483e+04   -7.30237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09250e+04   -5.85943e+06    1.18606e+06   -4.67337e+06   -4.00464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13848e+02   -2.11014e+02   -3.97020e+01    5.42560e-06

           Step           Time
       38850000    77700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17913e+04    6.11370e+04    4.08594e+04    3.53028e+03   -9.62751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82742e+04    3.77322e+05    9.47678e+05   -5.81495e+04   -7.30071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11212e+04   -5.85677e+06    1.18522e+06   -4.67155e+06   -4.00443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.11022e+02    2.08227e+01    5.40080e-06

           Step           Time
       38855000    77710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13776e+04    5.99827e+04    4.10675e+04    3.74184e+03   -9.54730e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83462e+04    3.78557e+05    9.48351e+05   -5.82023e+04   -7.30954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11343e+04   -5.86473e+06    1.18155e+06   -4.68317e+06   -4.00435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12654e+02   -2.11405e+02    3.84436e+01    5.28531e-06

           Step           Time
       38860000    77720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14875e+04    5.96723e+04    4.10571e+04    3.70429e+03   -9.58044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82889e+04    3.78141e+05    9.46633e+05   -5.81910e+04   -7.30504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11495e+04   -5.86268e+06    1.18116e+06   -4.68152e+06   -4.00432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12551e+02   -2.11323e+02    2.80530e+01    5.38243e-06

           Step           Time
       38865000    77730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13731e+04    5.94986e+04    4.12971e+04    3.71982e+03   -9.39341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83824e+04    3.77871e+05    9.47576e+05   -5.80927e+04   -7.30987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11826e+04   -5.86645e+06    1.18150e+06   -4.68495e+06   -4.00423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12640e+02   -2.10611e+02   -1.36596e+01    5.36865e-06

           Step           Time
       38870000    77740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18718e+04    6.00226e+04    4.11311e+04    3.65816e+03   -9.66403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82225e+04    3.77870e+05    9.46975e+05   -5.82052e+04   -7.30394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07041e+04   -5.86136e+06    1.17890e+06   -4.68245e+06   -4.00412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11953e+02   -2.11426e+02   -1.37550e+01    5.25538e-06

           Step           Time
       38875000    77750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15052e+04    6.03698e+04    4.09678e+04    3.64814e+03   -9.76330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81332e+04    3.78408e+05    9.43549e+05   -5.81815e+04   -7.30034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11019e+04   -5.86060e+06    1.18171e+06   -4.67888e+06   -4.00400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12697e+02   -2.11254e+02   -5.01018e+01    5.31637e-06

           Step           Time
       38880000    77760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19925e+04    5.95942e+04    4.12372e+04    3.64127e+03   -9.53535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83475e+04    3.78610e+05    9.45171e+05   -5.81106e+04   -7.30088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12893e+04   -5.85864e+06    1.17974e+06   -4.67891e+06   -4.00391e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12173e+02   -2.10740e+02   -5.53972e+01    5.39151e-06

           Step           Time
       38885000    77770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16378e+04    5.99333e+04    4.11258e+04    3.68448e+03   -9.55306e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81806e+04    3.78033e+05    9.45177e+05   -5.81915e+04   -7.30330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09814e+04   -5.86229e+06    1.18213e+06   -4.68016e+06   -4.00390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12807e+02   -2.11327e+02   -3.95177e+01    5.36521e-06

           Step           Time
       38890000    77780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17236e+04    6.08025e+04    4.10830e+04    3.68225e+03   -9.60746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81563e+04    3.78027e+05    9.41431e+05   -5.81092e+04   -7.29875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12318e+04   -5.86033e+06    1.18038e+06   -4.67995e+06   -4.00376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12345e+02   -2.10730e+02   -7.50032e+01    5.28695e-06

Writing checkpoint, step 38893800 at Thu Sep 12 11:05:34 2024


           Step           Time
       38895000    77790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20729e+04    6.07521e+04    4.09714e+04    3.70146e+03   -9.65162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80930e+04    3.77335e+05    9.45651e+05   -5.81075e+04   -7.29782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09307e+04   -5.85608e+06    1.18439e+06   -4.67169e+06   -4.00372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13403e+02   -2.10718e+02   -1.39410e+01    5.28130e-06

           Step           Time
       38900000    77800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14940e+04    6.07677e+04    4.13531e+04    3.64705e+03   -9.59657e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82250e+04    3.77173e+05    9.43728e+05   -5.81478e+04   -7.30131e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11632e+04   -5.86150e+06    1.18670e+06   -4.67480e+06   -4.00364e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14015e+02   -2.11009e+02   -9.58689e+01    5.29917e-06

           Step           Time
       38905000    77810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18764e+04    5.92711e+04    4.09829e+04    3.74730e+03   -9.64028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80989e+04    3.78158e+05    9.50367e+05   -5.80950e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12463e+04   -5.85942e+06    1.18158e+06   -4.67784e+06   -4.00360e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.10628e+02    9.17807e-01    5.42226e-06

           Step           Time
       38910000    77820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12340e+04    6.04319e+04    4.13244e+04    3.75356e+03   -9.74267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82993e+04    3.78158e+05    9.41950e+05   -5.81498e+04   -7.29730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13238e+04   -5.85872e+06    1.18121e+06   -4.67751e+06   -4.00349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12563e+02   -2.11024e+02   -5.61468e+01    5.33963e-06

           Step           Time
       38915000    77830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16494e+04    5.97871e+04    4.10028e+04    3.67609e+03   -9.62595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80777e+04    3.78157e+05    9.49686e+05   -5.81319e+04   -7.30361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11701e+04   -5.85816e+06    1.18241e+06   -4.67575e+06   -4.00347e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12881e+02   -2.10894e+02    2.37351e+01    5.34191e-06

           Step           Time
       38920000    77840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15513e+04    6.09510e+04    4.08379e+04    3.74319e+03   -9.45815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82945e+04    3.77054e+05    9.44893e+05   -5.81296e+04   -7.30099e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09109e+04   -5.86034e+06    1.18094e+06   -4.67940e+06   -4.00326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12493e+02   -2.10878e+02   -3.07992e+01    5.43339e-06

           Step           Time
       38925000    77850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15836e+04    5.98795e+04    4.08687e+04    3.69784e+03   -9.57182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81217e+04    3.76908e+05    9.47505e+05   -5.81920e+04   -7.30368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10939e+04   -5.86178e+06    1.17928e+06   -4.68251e+06   -4.00322e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12052e+02   -2.11330e+02   -1.54165e+01    5.29358e-06

           Step           Time
       38930000    77860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13961e+04    6.06159e+04    4.10630e+04    3.66657e+03   -9.62500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80447e+04    3.77562e+05    9.45460e+05   -5.81287e+04   -7.30256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13499e+04   -5.86115e+06    1.18414e+06   -4.67701e+06   -4.00310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13338e+02   -2.10871e+02   -2.05593e+01    5.44588e-06

           Step           Time
       38935000    77870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15328e+04    6.00404e+04    4.11822e+04    3.66957e+03   -9.62113e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80205e+04    3.78372e+05    9.48165e+05   -5.81523e+04   -7.30678e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10078e+04   -5.86256e+06    1.18220e+06   -4.68036e+06   -4.00299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12825e+02   -2.11042e+02    4.73947e+01    5.33674e-06

           Step           Time
       38940000    77880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10704e+04    6.06708e+04    4.12730e+04    3.72529e+03   -9.69959e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81493e+04    3.78101e+05    9.43924e+05   -5.81136e+04   -7.30054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11891e+04   -5.86025e+06    1.18105e+06   -4.67920e+06   -4.00295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12520e+02   -2.10762e+02   -4.13185e+01    5.36473e-06

           Step           Time
       38945000    77890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20453e+04    5.96367e+04    4.07973e+04    3.64555e+03   -9.44477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81485e+04    3.77682e+05    9.47297e+05   -5.80913e+04   -7.30651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09280e+04   -5.86386e+06    1.18319e+06   -4.68067e+06   -4.00289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.10600e+02   -3.66057e+01    5.38994e-06

           Step           Time
       38950000    77900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15858e+04    6.09156e+04    4.10790e+04    3.62803e+03   -9.54447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81565e+04    3.77547e+05    9.42262e+05   -5.81570e+04   -7.29360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09880e+04   -5.85514e+06    1.18514e+06   -4.67000e+06   -4.00280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13603e+02   -2.11077e+02   -3.11959e+01    5.39980e-06

           Step           Time
       38955000    77910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11488e+04    5.95792e+04    4.09437e+04    3.71004e+03   -9.54370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83162e+04    3.79121e+05    9.44484e+05   -5.81731e+04   -7.30517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08001e+04   -5.86479e+06    1.18239e+06   -4.68240e+06   -4.00280e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12875e+02   -2.11193e+02   -4.09920e+01    5.48693e-06

           Step           Time
       38960000    77920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14234e+04    5.95964e+04    4.12147e+04    3.72967e+03   -9.78470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84761e+04    3.77538e+05    9.48771e+05   -5.80928e+04   -7.30423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12633e+04   -5.86010e+06    1.18105e+06   -4.67905e+06   -4.00271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12520e+02   -2.10611e+02    1.16027e+01    5.34497e-06

           Step           Time
       38965000    77930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14072e+04    6.12275e+04    4.08888e+04    3.74940e+03   -9.72969e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82053e+04    3.78036e+05    9.47760e+05   -5.81071e+04   -7.30425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11531e+04   -5.85966e+06    1.18116e+06   -4.67850e+06   -4.00251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12549e+02   -2.10715e+02    3.20930e+01    5.38450e-06

           Step           Time
       38970000    77940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15134e+04    6.02457e+04    4.10796e+04    3.66888e+03   -9.70764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81510e+04    3.77952e+05    9.47966e+05   -5.81651e+04   -7.30910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08998e+04   -5.86550e+06    1.18490e+06   -4.68060e+06   -4.00248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13539e+02   -2.11135e+02   -2.09175e+01    5.35125e-06

           Step           Time
       38975000    77950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16593e+04    5.98861e+04    4.08143e+04    3.51441e+03   -9.77539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83587e+04    3.78833e+05    9.43044e+05   -5.81648e+04   -7.29907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09162e+04   -5.85998e+06    1.18262e+06   -4.67736e+06   -4.00240e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12937e+02   -2.11133e+02   -3.31238e+01    5.29629e-06

           Step           Time
       38980000    77960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18201e+04    5.96171e+04    4.09688e+04    3.66795e+03   -9.43925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80062e+04    3.78252e+05    9.46035e+05   -5.81208e+04   -7.30297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13090e+04   -5.86085e+06    1.17946e+06   -4.68139e+06   -4.00241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12101e+02   -2.10814e+02   -3.28823e+01    5.45551e-06

           Step           Time
       38985000    77970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18155e+04    5.97703e+04    4.13813e+04    3.60904e+03   -9.74770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79971e+04    3.78394e+05    9.47488e+05   -5.80506e+04   -7.30280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11199e+04   -5.85903e+06    1.18293e+06   -4.67610e+06   -4.00228e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.10306e+02   -2.09908e+01    5.39433e-06

           Step           Time
       38990000    77980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15771e+04    6.03211e+04    4.11742e+04    3.77458e+03   -9.66937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80464e+04    3.78164e+05    9.48780e+05   -5.81424e+04   -7.30914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09159e+04   -5.86420e+06    1.18421e+06   -4.67999e+06   -4.00218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13356e+02   -2.10971e+02    5.13321e+00    5.36572e-06

           Step           Time
       38995000    77990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19352e+04    5.99928e+04    4.12530e+04    3.63978e+03   -9.67803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82645e+04    3.77274e+05    9.47172e+05   -5.81797e+04   -7.30338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09667e+04   -5.86074e+06    1.18407e+06   -4.67668e+06   -4.00210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13319e+02   -2.11241e+02   -2.11012e+00    5.32125e-06

           Step           Time
       39000000    78000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19160e+04    6.01882e+04    4.10499e+04    3.84746e+03   -9.69520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81142e+04    3.77667e+05    9.45566e+05   -5.81548e+04   -7.30202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12372e+04   -5.86029e+06    1.17767e+06   -4.68262e+06   -4.00194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11625e+02   -2.11060e+02   -1.50808e+01    5.31264e-06

           Step           Time
       39005000    78010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23536e+04    6.01520e+04    4.12679e+04    3.62709e+03   -9.57086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80420e+04    3.77537e+05    9.49208e+05   -5.81555e+04   -7.30310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10378e+04   -5.85760e+06    1.18281e+06   -4.67479e+06   -4.00191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.11065e+02    2.41979e+01    5.23991e-06

           Step           Time
       39010000    78020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13535e+04    5.99465e+04    4.09295e+04    3.59485e+03   -9.59596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83722e+04    3.78603e+05    9.49396e+05   -5.81675e+04   -7.31211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09707e+04   -5.86671e+06    1.18020e+06   -4.68650e+06   -4.00185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12297e+02   -2.11153e+02    1.60216e+00    5.35843e-06

           Step           Time
       39015000    78030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18698e+04    5.99848e+04    4.14468e+04    3.75114e+03   -9.68188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82278e+04    3.77589e+05    9.49036e+05   -5.81332e+04   -7.30590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09446e+04   -5.86086e+06    1.18357e+06   -4.67729e+06   -4.00174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.10904e+02    2.71044e+01    5.27731e-06

           Step           Time
       39020000    78040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16554e+04    5.99770e+04    4.11933e+04    3.65104e+03   -9.67746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80699e+04    3.78592e+05    9.47085e+05   -5.81746e+04   -7.30439e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14207e+04   -5.86060e+06    1.17904e+06   -4.68156e+06   -4.00166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11988e+02   -2.11204e+02   -1.30028e+01    5.27873e-06

           Step           Time
       39025000    78050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18412e+04    5.99228e+04    4.11349e+04    3.68550e+03   -9.51586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82039e+04    3.78814e+05    9.48937e+05   -5.82121e+04   -7.31002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12759e+04   -5.86394e+06    1.18309e+06   -4.68085e+06   -4.00153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.11476e+02    1.89960e+01    5.34705e-06

           Step           Time
       39030000    78060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18775e+04    6.02463e+04    4.10802e+04    3.70790e+03   -9.51198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81056e+04    3.78517e+05    9.47730e+05   -5.81053e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13264e+04   -5.85872e+06    1.17896e+06   -4.67976e+06   -4.00138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11967e+02   -2.10702e+02   -3.06749e+00    5.33390e-06

           Step           Time
       39035000    78070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16100e+04    6.06858e+04    4.12172e+04    3.80987e+03   -9.88300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82368e+04    3.78210e+05    9.45643e+05   -5.81547e+04   -7.30256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12322e+04   -5.85995e+06    1.18347e+06   -4.67648e+06   -4.00141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.11060e+02    2.78487e+00    5.43038e-06

           Step           Time
       39040000    78080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14555e+04    5.98892e+04    4.10171e+04    3.60363e+03   -9.60193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82547e+04    3.78465e+05    9.45531e+05   -5.80830e+04   -7.30218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09340e+04   -5.86071e+06    1.18270e+06   -4.67801e+06   -4.00142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.10541e+02   -1.81250e+01    5.37695e-06

           Step           Time
       39045000    78090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18837e+04    6.06900e+04    4.09862e+04    3.68877e+03   -9.67533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81438e+04    3.78190e+05    9.49601e+05   -5.81292e+04   -7.30788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10826e+04   -5.86142e+06    1.18232e+06   -4.67909e+06   -4.00127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12858e+02   -2.10875e+02   -3.21746e+00    5.38091e-06

           Step           Time
       39050000    78100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16060e+04    6.03624e+04    4.11517e+04    3.75774e+03   -9.53811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82794e+04    3.78259e+05    9.48181e+05   -5.81035e+04   -7.30249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09275e+04   -5.85761e+06    1.18359e+06   -4.67402e+06   -4.00113e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13192e+02   -2.10688e+02    2.27281e+01    5.33810e-06

           Step           Time
       39055000    78110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15046e+04    6.05169e+04    4.11020e+04    3.75901e+03   -9.63112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81997e+04    3.78293e+05    9.47372e+05   -5.81718e+04   -7.30610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13061e+04   -5.86185e+06    1.18524e+06   -4.67661e+06   -4.00109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13631e+02   -2.11184e+02   -1.63688e+01    5.37098e-06

           Step           Time
       39060000    78120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18322e+04    6.05848e+04    4.11891e+04    3.74537e+03   -9.65824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82775e+04    3.77869e+05    9.48563e+05   -5.81249e+04   -7.30515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11153e+04   -5.85976e+06    1.18229e+06   -4.67747e+06   -4.00099e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.10844e+02    2.02100e+01    5.40344e-06

Writing checkpoint, step 39061000 at Thu Sep 12 11:20:34 2024


           Step           Time
       39065000    78130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18430e+04    6.00008e+04    4.12271e+04    3.71725e+03   -9.66381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81734e+04    3.77726e+05    9.48866e+05   -5.81769e+04   -7.30491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11380e+04   -5.86006e+06    1.18254e+06   -4.67752e+06   -4.00086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.11221e+02    1.99073e+00    5.34379e-06

           Step           Time
       39070000    78140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18192e+04    6.00060e+04    4.08598e+04    3.62652e+03   -9.66593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79916e+04    3.77598e+05    9.48583e+05   -5.81409e+04   -7.30651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11618e+04   -5.86267e+06    1.18205e+06   -4.68062e+06   -4.00083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12785e+02   -2.10960e+02   -1.50076e+01    5.38787e-06

           Step           Time
       39075000    78150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17345e+04    6.05718e+04    4.10987e+04    3.61932e+03   -9.42089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81634e+04    3.77577e+05    9.47851e+05   -5.81444e+04   -7.30606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13730e+04   -5.86164e+06    1.18234e+06   -4.67930e+06   -4.00077e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12862e+02   -2.10985e+02    4.97408e+00    5.32673e-06

           Step           Time
       39080000    78160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15928e+04    6.02252e+04    4.12426e+04    3.75891e+03   -9.61263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80952e+04    3.77438e+05    9.49509e+05   -5.81425e+04   -7.30584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13002e+04   -5.86044e+06    1.18318e+06   -4.67726e+06   -4.00073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.10971e+02    1.17112e+01    5.40047e-06

           Step           Time
       39085000    78170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16140e+04    6.04143e+04    4.10957e+04    3.72853e+03   -9.46161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82078e+04    3.77176e+05    9.50131e+05   -5.82442e+04   -7.30978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10100e+04   -5.86411e+06    1.18179e+06   -4.68232e+06   -4.00053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.11710e+02    5.17931e+01    5.31832e-06

           Step           Time
       39090000    78180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18424e+04    6.01829e+04    4.12329e+04    3.86301e+03   -9.47420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79974e+04    3.78334e+05    9.45633e+05   -5.81430e+04   -7.30479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08606e+04   -5.86246e+06    1.18103e+06   -4.68143e+06   -4.00052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12516e+02   -2.10975e+02   -4.46656e+01    5.41712e-06

           Step           Time
       39095000    78190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16036e+04    6.02140e+04    4.09540e+04    3.60350e+03   -9.68649e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81672e+04    3.77685e+05    9.41609e+05   -5.80950e+04   -7.29731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12680e+04   -5.85998e+06    1.18237e+06   -4.67761e+06   -4.00046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.10627e+02   -8.25065e+01    5.24330e-06

           Step           Time
       39100000    78200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20877e+04    6.00030e+04    4.14915e+04    3.66867e+03   -9.72911e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81022e+04    3.77900e+05    9.48907e+05   -5.81330e+04   -7.30422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10225e+04   -5.85889e+06    1.18541e+06   -4.67349e+06   -4.00034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13673e+02   -2.10903e+02    4.69598e+00    5.30774e-06

           Step           Time
       39105000    78210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19295e+04    5.99377e+04    4.08839e+04    3.70631e+03   -9.70829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81393e+04    3.78067e+05    9.48107e+05   -5.81345e+04   -7.30601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09860e+04   -5.86210e+06    1.18270e+06   -4.67940e+06   -4.00026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.10914e+02   -3.55162e+01    5.28250e-06

           Step           Time
       39110000    78220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14173e+04    5.98686e+04    4.12678e+04    3.67529e+03   -9.60098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83297e+04    3.77709e+05    9.49427e+05   -5.81637e+04   -7.30338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11732e+04   -5.85827e+06    1.18411e+06   -4.67417e+06   -4.00011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13329e+02   -2.11125e+02    3.78057e+01    5.43934e-06

           Step           Time
       39115000    78230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17297e+04    6.10081e+04    4.12340e+04    3.65027e+03   -9.79296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80257e+04    3.78179e+05    9.43919e+05   -5.80666e+04   -7.29676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16389e+04   -5.85523e+06    1.18626e+06   -4.66897e+06   -4.00008e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13899e+02   -2.10421e+02   -4.31552e+01    5.44453e-06

           Step           Time
       39120000    78240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19518e+04    6.08758e+04    4.09431e+04    3.71402e+03   -9.69327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80316e+04    3.77766e+05    9.45292e+05   -5.81213e+04   -7.30200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11939e+04   -5.86004e+06    1.18507e+06   -4.67497e+06   -3.99994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13584e+02   -2.10817e+02   -2.95204e+01    5.35614e-06

           Step           Time
       39125000    78250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18059e+04    6.10403e+04    4.12858e+04    3.64956e+03   -9.67790e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80294e+04    3.77291e+05    9.48074e+05   -5.82152e+04   -7.30568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10901e+04   -5.86131e+06    1.18351e+06   -4.67780e+06   -3.99986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.11498e+02   -2.30569e-01    5.29336e-06

           Step           Time
       39130000    78260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15136e+04    6.04572e+04    4.11966e+04    3.75442e+03   -9.63632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79989e+04    3.77941e+05    9.46809e+05   -5.81736e+04   -7.30297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11738e+04   -5.85994e+06    1.18190e+06   -4.67804e+06   -3.99990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12745e+02   -2.11197e+02   -3.91581e+01    5.43522e-06

           Step           Time
       39135000    78270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12387e+04    5.99216e+04    4.13770e+04    3.73054e+03   -9.86782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82134e+04    3.77775e+05    9.47992e+05   -5.81469e+04   -7.30454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12215e+04   -5.86109e+06    1.18276e+06   -4.67833e+06   -3.99983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.11003e+02    2.79446e+00    5.43281e-06

           Step           Time
       39140000    78280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14225e+04    5.99829e+04    4.09221e+04    3.62415e+03   -9.50838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83615e+04    3.78215e+05    9.46863e+05   -5.82272e+04   -7.30243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09771e+04   -5.85980e+06    1.18042e+06   -4.67938e+06   -3.99974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12353e+02   -2.11586e+02    7.99685e+00    5.26716e-06

           Step           Time
       39145000    78290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17692e+04    6.10196e+04    4.10281e+04    3.66581e+03   -9.88492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81164e+04    3.76644e+05    9.47871e+05   -5.81490e+04   -7.30550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12531e+04   -5.86217e+06    1.18294e+06   -4.67923e+06   -3.99961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.11019e+02   -1.29111e+01    5.39455e-06

           Step           Time
       39150000    78300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20097e+04    6.01592e+04    4.08442e+04    3.73119e+03   -9.49803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80111e+04    3.77088e+05    9.42382e+05   -5.81418e+04   -7.29620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11824e+04   -5.85843e+06    1.18105e+06   -4.67738e+06   -3.99960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12521e+02   -2.10966e+02   -4.84262e+01    5.42433e-06

           Step           Time
       39155000    78310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15153e+04    6.01175e+04    4.10246e+04    3.74568e+03   -9.54493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80799e+04    3.78595e+05    9.47837e+05   -5.81614e+04   -7.30475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09925e+04   -5.86055e+06    1.18310e+06   -4.67745e+06   -3.99951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.11108e+02    2.67000e+01    5.37624e-06

           Step           Time
       39160000    78320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15392e+04    6.04277e+04    4.09931e+04    3.78945e+03   -9.63840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80801e+04    3.77962e+05    9.51403e+05   -5.81266e+04   -7.31059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08246e+04   -5.86333e+06    1.18439e+06   -4.67894e+06   -3.99942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.10856e+02    1.74058e+01    5.30374e-06

           Step           Time
       39165000    78330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18968e+04    6.00985e+04    4.10237e+04    3.76971e+03   -9.69798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82005e+04    3.78554e+05    9.48832e+05   -5.81288e+04   -7.30799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11954e+04   -5.86225e+06    1.18289e+06   -4.67936e+06   -3.99932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.10872e+02   -1.03801e+01    5.41557e-06

           Step           Time
       39170000    78340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19688e+04    5.93981e+04    4.06035e+04    3.53174e+03   -9.53897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82583e+04    3.78393e+05    9.52987e+05   -5.82069e+04   -7.31553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10545e+04   -5.86708e+06    1.18595e+06   -4.68113e+06   -3.99932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13816e+02   -2.11438e+02    5.67356e+01    5.38155e-06

           Step           Time
       39175000    78350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15190e+04    6.03572e+04    4.11409e+04    3.66539e+03   -9.73176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80089e+04    3.77970e+05    9.51212e+05   -5.81626e+04   -7.30846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11344e+04   -5.86134e+06    1.18536e+06   -4.67598e+06   -3.99919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13662e+02   -2.11117e+02    6.87260e+01    5.38828e-06

           Step           Time
       39180000    78360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15808e+04    6.00744e+04    4.09783e+04    3.83048e+03   -9.57491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83932e+04    3.78859e+05    9.49150e+05   -5.81950e+04   -7.30763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09721e+04   -5.86156e+06    1.18321e+06   -4.67835e+06   -3.99907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.11352e+02    4.30406e+01    5.35672e-06

           Step           Time
       39185000    78370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16322e+04    5.99581e+04    4.12907e+04    3.64564e+03   -9.56411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80550e+04    3.78212e+05    9.46380e+05   -5.81745e+04   -7.30469e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12029e+04   -5.86205e+06    1.18475e+06   -4.67730e+06   -3.99904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13499e+02   -2.11204e+02   -2.53003e+01    5.37944e-06

           Step           Time
       39190000    78380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16800e+04    6.04136e+04    4.06755e+04    3.59867e+03   -9.62015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81521e+04    3.78341e+05    9.48794e+05   -5.82261e+04   -7.30392e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12017e+04   -5.85891e+06    1.18336e+06   -4.67555e+06   -3.99896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.11577e+02    3.18302e+01    5.41566e-06

           Step           Time
       39195000    78390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18581e+04    5.95362e+04    4.09624e+04    3.76788e+03   -9.48061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80876e+04    3.78703e+05    9.46034e+05   -5.82061e+04   -7.30711e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12525e+04   -5.86460e+06    1.18358e+06   -4.68102e+06   -3.99888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13190e+02   -2.11432e+02   -3.06605e+01    5.33740e-06

           Step           Time
       39200000    78400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18829e+04    6.04945e+04    4.11354e+04    3.65392e+03   -9.76523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82566e+04    3.78960e+05    9.45535e+05   -5.81876e+04   -7.30784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08489e+04   -5.86503e+06    1.18238e+06   -4.68265e+06   -3.99866e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12872e+02   -2.11298e+02   -5.55034e+01    5.35243e-06

           Step           Time
       39205000    78410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20898e+04    6.04180e+04    4.10717e+04    3.62560e+03   -9.64176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79935e+04    3.77730e+05    9.49990e+05   -5.81523e+04   -7.30558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11859e+04   -5.85927e+06    1.18363e+06   -4.67564e+06   -3.99869e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.11043e+02    8.76476e+00    5.43010e-06

           Step           Time
       39210000    78420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16109e+04    6.04913e+04    4.07904e+04    3.66992e+03   -9.53248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81073e+04    3.78001e+05    9.49418e+05   -5.81574e+04   -7.30581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08746e+04   -5.86054e+06    1.18008e+06   -4.68047e+06   -3.99851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12263e+02   -2.11079e+02    6.29573e+01    5.36510e-06

           Step           Time
       39215000    78430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12207e+04    6.11231e+04    4.08584e+04    3.75512e+03   -9.51728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83369e+04    3.78205e+05    9.40299e+05   -5.80380e+04   -7.29100e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11034e+04   -5.85365e+06    1.18518e+06   -4.66847e+06   -3.99854e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13614e+02   -2.10215e+02   -3.73279e+01    5.34293e-06

           Step           Time
       39220000    78440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17293e+04    5.98830e+04    4.09532e+04    3.61913e+03   -9.63857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82189e+04    3.78207e+05    9.46328e+05   -5.81814e+04   -7.30831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10786e+04   -5.86611e+06    1.18426e+06   -4.68186e+06   -3.99840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13369e+02   -2.11254e+02   -4.29963e+01    5.39734e-06

           Step           Time
       39225000    78450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15301e+04    6.03837e+04    4.06844e+04    3.74346e+03   -9.58034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81370e+04    3.77934e+05    9.48530e+05   -5.80947e+04   -7.30106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13861e+04   -5.85640e+06    1.18163e+06   -4.67477e+06   -3.99833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12675e+02   -2.10625e+02    1.44324e+01    5.28673e-06

Writing checkpoint, step 39229300 at Thu Sep 12 11:35:34 2024


           Step           Time
       39230000    78460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16692e+04    6.00743e+04    4.10473e+04    3.69310e+03   -9.59910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83066e+04    3.78218e+05    9.48447e+05   -5.81303e+04   -7.30148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10430e+04   -5.85671e+06    1.18015e+06   -4.67656e+06   -3.99821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12283e+02   -2.10883e+02    3.74879e+00    5.31792e-06

           Step           Time
       39235000    78470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12759e+04    5.98855e+04    4.12230e+04    3.69731e+03   -9.53497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83529e+04    3.78417e+05    9.48914e+05   -5.81523e+04   -7.30530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16355e+04   -5.85959e+06    1.18489e+06   -4.67470e+06   -3.99828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13536e+02   -2.11042e+02    5.33859e+01    5.33663e-06

           Step           Time
       39240000    78480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16674e+04    6.07624e+04    4.12861e+04    3.61950e+03   -9.62427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83161e+04    3.77344e+05    9.51965e+05   -5.81812e+04   -7.30566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10199e+04   -5.85749e+06    1.18616e+06   -4.67133e+06   -3.99813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13872e+02   -2.11252e+02    7.47922e+01    5.31769e-06

           Step           Time
       39245000    78490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17783e+04    6.00347e+04    4.08677e+04    3.64334e+03   -9.46205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83154e+04    3.78420e+05    9.48425e+05   -5.81877e+04   -7.30823e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11401e+04   -5.86326e+06    1.18444e+06   -4.67882e+06   -3.99803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13418e+02   -2.11299e+02    5.63731e+01    5.29919e-06

           Step           Time
       39250000    78500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20759e+04    6.02704e+04    4.11619e+04    3.69539e+03   -9.72012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81216e+04    3.77870e+05    9.43332e+05   -5.81191e+04   -7.29552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16332e+04   -5.85520e+06    1.18058e+06   -4.67462e+06   -3.99794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12396e+02   -2.10802e+02   -6.59736e+01    5.31321e-06

           Step           Time
       39255000    78510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14552e+04    6.01072e+04    4.09220e+04    3.72134e+03   -9.59440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81751e+04    3.78042e+05    9.48414e+05   -5.81815e+04   -7.30717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09135e+04   -5.86319e+06    1.18485e+06   -4.67834e+06   -3.99789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13526e+02   -2.11254e+02    1.23492e+01    5.30706e-06

           Step           Time
       39260000    78520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17065e+04    6.05131e+04    4.13400e+04    3.71662e+03   -9.64488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81245e+04    3.77009e+05    9.47715e+05   -5.80413e+04   -7.30170e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13460e+04   -5.85791e+06    1.18048e+06   -4.67744e+06   -3.99776e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12369e+02   -2.10239e+02   -2.01020e+01    5.41552e-06

           Step           Time
       39265000    78530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14806e+04    5.94906e+04    4.11294e+04    3.69145e+03   -9.69274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82043e+04    3.77847e+05    9.46461e+05   -5.81322e+04   -7.30137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08327e+04   -5.86006e+06    1.18136e+06   -4.67870e+06   -3.99774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12602e+02   -2.10897e+02   -2.48646e+01    5.23939e-06

           Step           Time
       39270000    78540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13370e+04    5.97421e+04    4.07940e+04    3.58466e+03   -9.48134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82419e+04    3.78602e+05    9.52359e+05   -5.81880e+04   -7.30962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09305e+04   -5.86170e+06    1.18043e+06   -4.68127e+06   -3.99766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12356e+02   -2.11301e+02    8.76068e+01    5.38075e-06

           Step           Time
       39275000    78550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16383e+04    6.10243e+04    4.11629e+04    3.67532e+03   -9.71122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80910e+04    3.77776e+05    9.48513e+05   -5.81674e+04   -7.30552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10580e+04   -5.86046e+06    1.18743e+06   -4.67302e+06   -3.99750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14210e+02   -2.11152e+02    2.58579e+01    5.37232e-06

           Step           Time
       39280000    78560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12255e+04    6.00623e+04    4.09693e+04    3.75720e+03   -9.60132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85525e+04    3.77044e+05    9.50715e+05   -5.82024e+04   -7.31177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08977e+04   -5.86636e+06    1.18617e+06   -4.68019e+06   -3.99745e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13875e+02   -2.11406e+02    4.77433e+01    5.32459e-06

           Step           Time
       39285000    78570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14661e+04    6.00328e+04    4.09897e+04    3.78191e+03   -9.49087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81595e+04    3.77687e+05    9.49724e+05   -5.80908e+04   -7.30452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10748e+04   -5.85919e+06    1.18193e+06   -4.67726e+06   -3.99736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12754e+02   -2.10597e+02   -2.30846e+00    5.31121e-06

           Step           Time
       39290000    78580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09520e+04    5.99908e+04    4.11606e+04    3.76840e+03   -9.48804e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81381e+04    3.77203e+05    9.47673e+05   -5.81251e+04   -7.30129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10970e+04   -5.85892e+06    1.18331e+06   -4.67561e+06   -3.99738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.10845e+02    3.05593e+01    5.41216e-06

           Step           Time
       39295000    78590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21646e+04    6.00645e+04    4.09054e+04    3.72979e+03   -9.62609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81591e+04    3.76964e+05    9.47908e+05   -5.81328e+04   -7.30493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12677e+04   -5.86153e+06    1.18275e+06   -4.67878e+06   -3.99719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.10901e+02   -9.38626e+00    5.29724e-06

           Step           Time
       39300000    78600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12514e+04    6.02225e+04    4.11900e+04    3.66031e+03   -9.55227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81911e+04    3.77840e+05    9.46900e+05   -5.81537e+04   -7.30641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15032e+04   -5.86336e+06    1.18174e+06   -4.68162e+06   -3.99706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12704e+02   -2.11053e+02   -2.22164e+01    5.32429e-06

           Step           Time
       39305000    78610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19878e+04    6.06005e+04    4.09554e+04    3.64864e+03   -9.76431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.77967e+04    3.77305e+05    9.45322e+05   -5.81221e+04   -7.30257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14081e+04   -5.86143e+06    1.18148e+06   -4.67995e+06   -3.99692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.10824e+02   -8.41017e+01    5.26828e-06

           Step           Time
       39310000    78620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18431e+04    5.98761e+04    4.11251e+04    3.67201e+03   -9.48807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82115e+04    3.77492e+05    9.45004e+05   -5.81257e+04   -7.29599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09921e+04   -5.85539e+06    1.18220e+06   -4.67319e+06   -3.99693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12825e+02   -2.10850e+02   -2.47179e+01    5.31744e-06

           Step           Time
       39315000    78630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19976e+04    6.02511e+04    4.10750e+04    3.67821e+03   -9.75188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80862e+04    3.78177e+05    9.47420e+05   -5.82100e+04   -7.30620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09054e+04   -5.86258e+06    1.18298e+06   -4.67960e+06   -3.99682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.11461e+02   -3.02812e-01    5.36967e-06

           Step           Time
       39320000    78640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14276e+04    6.03054e+04    4.08678e+04    3.68045e+03   -9.53914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80640e+04    3.77504e+05    9.47173e+05   -5.81561e+04   -7.30479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10706e+04   -5.86240e+06    1.18244e+06   -4.67996e+06   -3.99681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.11070e+02   -2.35970e+01    5.35782e-06

           Step           Time
       39325000    78650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14207e+04    6.01634e+04    4.12355e+04    3.68807e+03   -9.72227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84088e+04    3.77602e+05    9.47704e+05   -5.82733e+04   -7.30756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08377e+04   -5.86450e+06    1.18374e+06   -4.68076e+06   -3.99673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13231e+02   -2.11921e+02    2.70011e+01    5.26397e-06

           Step           Time
       39330000    78660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13515e+04    5.97757e+04    4.10576e+04    3.58246e+03   -9.65241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81306e+04    3.78060e+05    9.52219e+05   -5.81479e+04   -7.31222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10258e+04   -5.86481e+06    1.18263e+06   -4.68218e+06   -3.99659e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12940e+02   -2.11011e+02    5.23271e+01    5.32486e-06

           Step           Time
       39335000    78670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19877e+04    6.00752e+04    4.12805e+04    3.72143e+03   -9.55217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83531e+04    3.77930e+05    9.44724e+05   -5.82021e+04   -7.29853e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10017e+04   -5.85721e+06    1.17924e+06   -4.67797e+06   -3.99645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12042e+02   -2.11404e+02    8.32369e+00    5.30601e-06

           Step           Time
       39340000    78680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19133e+04    5.97981e+04    4.09905e+04    3.60182e+03   -9.59507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79261e+04    3.78759e+05    9.49079e+05   -5.81137e+04   -7.30495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10874e+04   -5.85950e+06    1.18052e+06   -4.67898e+06   -3.99636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12381e+02   -2.10762e+02    6.89821e-01    5.30036e-06

           Step           Time
       39345000    78690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15293e+04    6.04139e+04    4.09027e+04    3.82809e+03   -9.67480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83598e+04    3.77653e+05    9.45427e+05   -5.81599e+04   -7.29735e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12186e+04   -5.85586e+06    1.18489e+06   -4.67097e+06   -3.99634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13537e+02   -2.11097e+02    2.67143e+01    5.35870e-06

           Step           Time
       39350000    78700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18285e+04    5.99138e+04    4.09316e+04    3.62283e+03   -9.46562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82108e+04    3.78195e+05    9.47729e+05   -5.81567e+04   -7.30511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12707e+04   -5.86103e+06    1.18214e+06   -4.67889e+06   -3.99622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12809e+02   -2.11075e+02    2.91411e+00    5.37335e-06

           Step           Time
       39355000    78710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15609e+04    5.98299e+04    4.10568e+04    3.69040e+03   -9.51519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84047e+04    3.77683e+05    9.45846e+05   -5.81479e+04   -7.30271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09725e+04   -5.86133e+06    1.18232e+06   -4.67901e+06   -3.99619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12857e+02   -2.11011e+02   -5.58774e+00    5.32174e-06

           Step           Time
       39360000    78720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14421e+04    6.08567e+04    4.08685e+04    3.61372e+03   -9.52922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83044e+04    3.77619e+05    9.49972e+05   -5.81028e+04   -7.30385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11041e+04   -5.85771e+06    1.18334e+06   -4.67437e+06   -3.99604e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13126e+02   -2.10683e+02    3.20394e+01    5.37400e-06

           Step           Time
       39365000    78730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18352e+04    6.00724e+04    4.12184e+04    3.72168e+03   -9.72569e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82928e+04    3.78153e+05    9.48251e+05   -5.81633e+04   -7.30190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13162e+04   -5.85693e+06    1.18401e+06   -4.67291e+06   -3.99596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.11122e+02    1.17370e+01    5.40212e-06

           Step           Time
       39370000    78740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21779e+04    6.01524e+04    4.13349e+04    3.77186e+03   -9.57204e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80755e+04    3.77281e+05    9.53521e+05   -5.82733e+04   -7.31259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09952e+04   -5.86313e+06    1.18486e+06   -4.67826e+06   -3.99586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13530e+02   -2.11920e+02    7.85962e+01    5.30566e-06

           Step           Time
       39375000    78750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19652e+04    6.00635e+04    4.13599e+04    3.73451e+03   -9.77254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81847e+04    3.77937e+05    9.45781e+05   -5.81085e+04   -7.30183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06296e+04   -5.86005e+06    1.18294e+06   -4.67711e+06   -3.99580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.10725e+02   -7.14461e+01    5.35648e-06

           Step           Time
       39380000    78760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16003e+04    6.04251e+04    4.10933e+04    3.65149e+03   -9.74518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82189e+04    3.77504e+05    9.47943e+05   -5.81724e+04   -7.30523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10996e+04   -5.86161e+06    1.18391e+06   -4.67769e+06   -3.99564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13279e+02   -2.11188e+02    1.12571e+00    5.38873e-06

           Step           Time
       39385000    78770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17573e+04    5.98585e+04    4.10623e+04    3.78486e+03   -9.53413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81753e+04    3.78394e+05    9.48584e+05   -5.81273e+04   -7.30709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10341e+04   -5.86210e+06    1.18179e+06   -4.68032e+06   -3.99559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12715e+02   -2.10861e+02   -1.04729e+01    5.35429e-06

           Step           Time
       39390000    78780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15943e+04    5.99745e+04    4.12304e+04    3.54347e+03   -9.64659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84017e+04    3.78760e+05    9.44247e+05   -5.81082e+04   -7.30102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11715e+04   -5.85985e+06    1.18169e+06   -4.67816e+06   -3.99554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12691e+02   -2.10723e+02   -5.53575e+01    5.31406e-06

           Step           Time
       39395000    78790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18594e+04    6.04861e+04    4.08562e+04    3.67330e+03   -9.64421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82403e+04    3.78331e+05    9.45841e+05   -5.80885e+04   -7.29684e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10818e+04   -5.85420e+06    1.18363e+06   -4.67057e+06   -3.99545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13204e+02   -2.10580e+02    2.06143e+01    5.43602e-06

Writing checkpoint, step 39397600 at Thu Sep 12 11:50:33 2024


           Step           Time
       39400000    78800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16319e+04    6.01500e+04    4.10546e+04    3.71368e+03   -9.59595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80440e+04    3.77884e+05    9.46483e+05   -5.81597e+04   -7.30169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07106e+04   -5.85977e+06    1.18259e+06   -4.67719e+06   -3.99534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.11096e+02    6.03219e+00    5.27048e-06

           Step           Time
       39405000    78810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15882e+04    6.00831e+04    4.09686e+04    3.73775e+03   -9.61673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82275e+04    3.77700e+05    9.46062e+05   -5.81664e+04   -7.30362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07792e+04   -5.86226e+06    1.18587e+06   -4.67639e+06   -3.99533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13795e+02   -2.11144e+02   -7.78661e+00    5.30133e-06

           Step           Time
       39410000    78820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20222e+04    5.95332e+04    4.07997e+04    3.70628e+03   -9.57978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81928e+04    3.77526e+05    9.51086e+05   -5.81376e+04   -7.31074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10090e+04   -5.86458e+06    1.17989e+06   -4.68469e+06   -3.99518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12215e+02   -2.10936e+02    2.60007e+01    5.37795e-06

           Step           Time
       39415000    78830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19048e+04    6.07529e+04    4.06746e+04    3.55867e+03   -9.63718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81943e+04    3.77456e+05    9.48922e+05   -5.81755e+04   -7.30858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09132e+04   -5.86402e+06    1.18130e+06   -4.68272e+06   -3.99510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12586e+02   -2.11210e+02    2.92353e+01    5.35123e-06

           Step           Time
       39420000    78840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18745e+04    6.03234e+04    4.08124e+04    3.77307e+03   -9.82687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80753e+04    3.78108e+05    9.46345e+05   -5.80499e+04   -7.30235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12420e+04   -5.85967e+06    1.18533e+06   -4.67434e+06   -3.99507e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13653e+02   -2.10301e+02   -5.13963e+01    5.38858e-06

           Step           Time
       39425000    78850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16371e+04    6.00163e+04    4.09618e+04    3.75010e+03   -9.74967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81205e+04    3.77749e+05    9.46074e+05   -5.80618e+04   -7.30052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11281e+04   -5.85889e+06    1.18229e+06   -4.67660e+06   -3.99495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.10387e+02   -3.56198e+01    5.31973e-06

           Step           Time
       39430000    78860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19059e+04    5.98204e+04    4.08573e+04    3.62645e+03   -9.63260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81959e+04    3.76827e+05    9.54500e+05   -5.80681e+04   -7.31189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11677e+04   -5.86269e+06    1.18595e+06   -4.67674e+06   -3.99484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13816e+02   -2.10433e+02    3.88482e+01    5.32245e-06

           Step           Time
       39435000    78870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13658e+04    6.03680e+04    4.11687e+04    3.80064e+03   -9.50922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82102e+04    3.77466e+05    9.53597e+05   -5.81991e+04   -7.31254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12851e+04   -5.86299e+06    1.18293e+06   -4.68006e+06   -3.99473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.11382e+02    7.41018e+01    5.35780e-06

           Step           Time
       39440000    78880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19644e+04    6.05761e+04    4.07359e+04    3.65141e+03   -9.50828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80193e+04    3.77337e+05    9.49354e+05   -5.80913e+04   -7.30369e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09216e+04   -5.85873e+06    1.18423e+06   -4.67450e+06   -3.99463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13362e+02   -2.10600e+02   -1.55329e+01    5.36810e-06

           Step           Time
       39445000    78890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18677e+04    6.03846e+04    4.10753e+04    3.63218e+03   -9.46550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81414e+04    3.77447e+05    9.45874e+05   -5.81373e+04   -7.30157e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10750e+04   -5.85968e+06    1.18178e+06   -4.67790e+06   -3.99458e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12713e+02   -2.10934e+02   -1.26232e+01    5.46444e-06

           Step           Time
       39450000    78900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17153e+04    5.96338e+04    4.09659e+04    3.68868e+03   -9.27899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80543e+04    3.77814e+05    9.47621e+05   -5.81570e+04   -7.30450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13961e+04   -5.86105e+06    1.18246e+06   -4.67858e+06   -3.99452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.11076e+02   -1.98397e+01    5.42671e-06

           Step           Time
       39455000    78910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15732e+04    6.01927e+04    4.03953e+04    3.69957e+03   -9.44436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80750e+04    3.76988e+05    9.50197e+05   -5.82311e+04   -7.31052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10172e+04   -5.86606e+06    1.18069e+06   -4.68536e+06   -3.99440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12426e+02   -2.11614e+02    2.32483e+01    5.34657e-06

           Step           Time
       39460000    78920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12191e+04    5.97824e+04    4.10182e+04    3.60324e+03   -9.69360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83743e+04    3.77749e+05    9.46749e+05   -5.81651e+04   -7.30555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09568e+04   -5.86396e+06    1.18162e+06   -4.68234e+06   -3.99430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12672e+02   -2.11135e+02    9.38098e-01    5.33797e-06

           Step           Time
       39465000    78930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18003e+04    5.97179e+04    4.11683e+04    3.74795e+03   -9.73036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83270e+04    3.77433e+05    9.45560e+05   -5.80755e+04   -7.29973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10617e+04   -5.85872e+06    1.18362e+06   -4.67510e+06   -3.99425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13201e+02   -2.10486e+02   -1.99303e+01    5.27550e-06

           Step           Time
       39470000    78940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17726e+04    6.00173e+04    4.09615e+04    3.59865e+03   -9.55592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82369e+04    3.77931e+05    9.49949e+05   -5.81859e+04   -7.31278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07414e+04   -5.86731e+06    1.18534e+06   -4.68197e+06   -3.99418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13655e+02   -2.11286e+02   -9.63722e+00    5.40381e-06

           Step           Time
       39475000    78950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20251e+04    5.96706e+04    4.10063e+04    3.71263e+03   -9.69175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83801e+04    3.78153e+05    9.50581e+05   -5.81368e+04   -7.30919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11377e+04   -5.86235e+06    1.18185e+06   -4.68050e+06   -3.99396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12732e+02   -2.10930e+02    1.29390e+01    5.39311e-06

           Step           Time
       39480000    78960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16606e+04    5.96703e+04    4.10478e+04    3.63502e+03   -9.81955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81351e+04    3.78053e+05    9.49864e+05   -5.81890e+04   -7.30817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13216e+04   -5.86279e+06    1.18423e+06   -4.67856e+06   -3.99397e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13361e+02   -2.11309e+02    1.62347e+01    5.35131e-06

           Step           Time
       39485000    78970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16367e+04    6.01076e+04    4.09184e+04    3.63153e+03   -9.64584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81996e+04    3.77599e+05    9.49507e+05   -5.81399e+04   -7.30713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12722e+04   -5.86204e+06    1.18084e+06   -4.68121e+06   -3.99382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12465e+02   -2.10952e+02    2.73247e+01    5.34065e-06

           Step           Time
       39490000    78980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19348e+04    6.03248e+04    4.07980e+04    3.73874e+03   -9.40418e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81295e+04    3.77550e+05    9.50087e+05   -5.81270e+04   -7.30524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11111e+04   -5.85910e+06    1.18099e+06   -4.67811e+06   -3.99374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12506e+02   -2.10859e+02    1.53449e+01    5.43226e-06

           Step           Time
       39495000    78990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16831e+04    6.04965e+04    4.09391e+04    3.64084e+03   -9.64332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81401e+04    3.78662e+05    9.48343e+05   -5.81226e+04   -7.30295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15273e+04   -5.85729e+06    1.18329e+06   -4.67400e+06   -3.99362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13113e+02   -2.10827e+02    2.19604e+01    5.44559e-06

           Step           Time
       39500000    79000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24903e+04    5.97698e+04    4.09770e+04    3.60711e+03   -9.71597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79684e+04    3.78551e+05    9.49089e+05   -5.81343e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08383e+04   -5.85992e+06    1.18266e+06   -4.67726e+06   -3.99351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.10912e+02    3.67469e+01    5.38625e-06

           Step           Time
       39505000    79010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15000e+04    5.97886e+04    4.12595e+04    3.65757e+03   -9.61107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82020e+04    3.78302e+05    9.45916e+05   -5.80891e+04   -7.30460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12491e+04   -5.86243e+06    1.18365e+06   -4.67878e+06   -3.99349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.10585e+02   -3.63942e+01    5.40712e-06

           Step           Time
       39510000    79020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16955e+04    6.00904e+04    4.11491e+04    3.60805e+03   -9.71327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80580e+04    3.77603e+05    9.46863e+05   -5.80889e+04   -7.30336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10521e+04   -5.86104e+06    1.18272e+06   -4.67832e+06   -3.99340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.10583e+02   -4.87711e+01    5.37508e-06

           Step           Time
       39515000    79030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17690e+04    6.03052e+04    4.10019e+04    3.61041e+03   -9.58080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81278e+04    3.77772e+05    9.47560e+05   -5.81679e+04   -7.30386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07704e+04   -5.86069e+06    1.18601e+06   -4.67469e+06   -3.99334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13832e+02   -2.11156e+02   -5.00668e+00    5.42824e-06

           Step           Time
       39520000    79040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15331e+04    5.96607e+04    4.11309e+04    3.65557e+03   -9.52644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82322e+04    3.78492e+05    9.46684e+05   -5.82145e+04   -7.30674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10010e+04   -5.86409e+06    1.18236e+06   -4.68172e+06   -3.99325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12869e+02   -2.11494e+02   -2.13277e+00    5.37990e-06

           Step           Time
       39525000    79050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14127e+04    5.94639e+04    4.10114e+04    3.79799e+03   -9.44126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80472e+04    3.77816e+05    9.50212e+05   -5.81346e+04   -7.31101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09453e+04   -5.86588e+06    1.18138e+06   -4.68450e+06   -3.99315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.10914e+02    6.11965e+00    5.23357e-06

           Step           Time
       39530000    79060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18537e+04    6.06769e+04    4.10883e+04    3.65373e+03   -9.52147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78867e+04    3.78329e+05    9.47502e+05   -5.81522e+04   -7.29883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08970e+04   -5.85462e+06    1.18151e+06   -4.67311e+06   -3.99304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12642e+02   -2.11042e+02   -5.99804e+00    5.36826e-06

           Step           Time
       39535000    79070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17114e+04    5.99210e+04    4.13755e+04    3.58091e+03   -9.62023e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81766e+04    3.77628e+05    9.43702e+05   -5.81294e+04   -7.29761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16036e+04   -5.85766e+06    1.17889e+06   -4.67877e+06   -3.99291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11950e+02   -2.10876e+02   -7.53384e+01    5.33274e-06

           Step           Time
       39540000    79080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12820e+04    6.00514e+04    4.11536e+04    3.62013e+03   -9.59085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84100e+04    3.78490e+05    9.51530e+05   -5.80900e+04   -7.30581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09904e+04   -5.85797e+06    1.18469e+06   -4.67328e+06   -3.99295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13484e+02   -2.10591e+02    6.21310e+01    5.30939e-06

           Step           Time
       39545000    79090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18849e+04    5.99000e+04    4.10879e+04    3.61764e+03   -9.60051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82160e+04    3.77738e+05    9.43042e+05   -5.80730e+04   -7.29412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12930e+04   -5.85502e+06    1.18238e+06   -4.67264e+06   -3.99282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.10468e+02   -5.49838e+01    5.41026e-06

           Step           Time
       39550000    79100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18093e+04    6.02312e+04    4.08450e+04    3.60947e+03   -9.58389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80850e+04    3.77109e+05    9.51381e+05   -5.82446e+04   -7.31048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11893e+04   -5.86405e+06    1.18372e+06   -4.68032e+06   -3.99278e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13228e+02   -2.11712e+02    5.45853e+01    5.36857e-06

           Step           Time
       39555000    79110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13386e+04    5.98509e+04    4.12177e+04    3.68908e+03   -9.48372e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80272e+04    3.78090e+05    9.46544e+05   -5.81975e+04   -7.30421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12531e+04   -5.86188e+06    1.18059e+06   -4.68129e+06   -3.99271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12399e+02   -2.11370e+02   -2.68164e+00    5.30820e-06

           Step           Time
       39560000    79120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19723e+04    6.00789e+04    4.10973e+04    3.77006e+03   -9.49310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79496e+04    3.78153e+05    9.48086e+05   -5.80775e+04   -7.30387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10675e+04   -5.85927e+06    1.18243e+06   -4.67684e+06   -3.99259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12885e+02   -2.10501e+02   -3.07675e+01    5.44501e-06

           Step           Time
       39565000    79130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13994e+04    6.02996e+04    4.11248e+04    3.66073e+03   -9.51951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82350e+04    3.78001e+05    9.45033e+05   -5.81446e+04   -7.30456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08940e+04   -5.86357e+06    1.18334e+06   -4.68023e+06   -3.99254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13127e+02   -2.10987e+02   -5.49317e+01    5.36726e-06

Writing checkpoint, step 39566000 at Thu Sep 12 12:05:34 2024


           Step           Time
       39570000    79140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18452e+04    6.03459e+04    4.06759e+04    3.54167e+03   -9.48811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81730e+04    3.78129e+05    9.46262e+05   -5.81627e+04   -7.30417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14798e+04   -5.86136e+06    1.18486e+06   -4.67650e+06   -3.99236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13529e+02   -2.11118e+02   -3.73841e+01    5.32661e-06

           Step           Time
       39575000    79150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17950e+04    6.03968e+04    4.10560e+04    3.83253e+03   -9.73058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82559e+04    3.78507e+05    9.50113e+05   -5.80731e+04   -7.30639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11694e+04   -5.85907e+06    1.18283e+06   -4.67624e+06   -3.99224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12991e+02   -2.10469e+02    2.52470e+01    5.32878e-06

           Step           Time
       39580000    79160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16664e+04    6.00761e+04    4.09751e+04    3.60803e+03   -9.52603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81391e+04    3.78519e+05    9.47587e+05   -5.81783e+04   -7.30313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12831e+04   -5.85898e+06    1.18422e+06   -4.67476e+06   -3.99223e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13359e+02   -2.11231e+02    2.45380e+01    5.30830e-06

           Step           Time
       39585000    79170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19529e+04    6.06887e+04    4.09411e+04    3.71582e+03   -9.59659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81690e+04    3.77850e+05    9.52257e+05   -5.81851e+04   -7.30950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09756e+04   -5.86073e+06    1.18622e+06   -4.67451e+06   -3.99212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13889e+02   -2.11280e+02    4.57078e+01    5.35826e-06

           Step           Time
       39590000    79180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14360e+04    5.98272e+04    4.08928e+04    3.94135e+03   -9.40285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82340e+04    3.78420e+05    9.43179e+05   -5.81280e+04   -7.29805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09415e+04   -5.85871e+06    1.18294e+06   -4.67577e+06   -3.99202e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.10867e+02   -6.75582e+01    5.41834e-06

           Step           Time
       39595000    79190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18316e+04    6.02133e+04    4.09476e+04    3.65304e+03   -9.47839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81254e+04    3.77975e+05    9.50485e+05   -5.81988e+04   -7.30505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10004e+04   -5.85850e+06    1.18168e+06   -4.67682e+06   -3.99196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12686e+02   -2.11379e+02    5.32368e+01    5.34776e-06

           Step           Time
       39600000    79200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20180e+04    6.01003e+04    4.07739e+04    3.49785e+03   -9.37093e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80327e+04    3.79003e+05    9.48890e+05   -5.81458e+04   -7.30964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10066e+04   -5.86384e+06    1.18407e+06   -4.67976e+06   -3.99185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13321e+02   -2.10996e+02    1.04695e+01    5.27877e-06

           Step           Time
       39605000    79210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24685e+04    5.94571e+04    4.11305e+04    3.60552e+03   -9.51617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81696e+04    3.78405e+05    9.49883e+05   -5.82404e+04   -7.30790e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11669e+04   -5.86138e+06    1.18365e+06   -4.67773e+06   -3.99169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.11682e+02    2.25927e+01    5.31346e-06

           Step           Time
       39610000    79220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16825e+04    6.03543e+04    4.12057e+04    3.75971e+03   -9.62970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83640e+04    3.77240e+05    9.47049e+05   -5.81841e+04   -7.30601e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11109e+04   -5.86306e+06    1.18463e+06   -4.67844e+06   -3.99163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13467e+02   -2.11273e+02   -2.17333e+01    5.32777e-06

           Step           Time
       39615000    79230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13700e+04    6.00058e+04    4.10604e+04    3.62301e+03   -9.43329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83538e+04    3.77734e+05    9.52041e+05   -5.81602e+04   -7.31042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11005e+04   -5.86273e+06    1.18107e+06   -4.68166e+06   -3.99166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12526e+02   -2.11100e+02    5.40339e+01    5.35359e-06

           Step           Time
       39620000    79240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16473e+04    6.07298e+04    4.07189e+04    3.64126e+03   -9.51506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80462e+04    3.78263e+05    9.52902e+05   -5.82430e+04   -7.31288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10361e+04   -5.86366e+06    1.18237e+06   -4.68128e+06   -3.99145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.11700e+02    5.29838e+01    5.32460e-06

           Step           Time
       39625000    79250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17200e+04    6.02686e+04    4.12213e+04    3.70445e+03   -9.66791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81261e+04    3.77763e+05    9.49084e+05   -5.81600e+04   -7.30758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13180e+04   -5.86220e+06    1.18319e+06   -4.67901e+06   -3.99135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.11098e+02    5.55854e+00    5.40890e-06

           Step           Time
       39630000    79260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21893e+04    5.96136e+04    4.11855e+04    3.81304e+03   -9.39942e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81244e+04    3.77120e+05    9.48620e+05   -5.81794e+04   -7.30617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08809e+04   -5.86220e+06    1.18248e+06   -4.67972e+06   -3.99131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.11239e+02   -5.73438e+00    5.35250e-06

           Step           Time
       39635000    79270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16702e+04    6.03689e+04    4.09982e+04    3.59800e+03   -9.46720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83010e+04    3.76820e+05    9.47921e+05   -5.81741e+04   -7.30525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13107e+04   -5.86190e+06    1.18471e+06   -4.67718e+06   -3.99121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13490e+02   -2.11201e+02    1.48628e+01    5.22534e-06

           Step           Time
       39640000    79280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21050e+04    6.05200e+04    4.09323e+04    3.75657e+03   -9.36353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80671e+04    3.76981e+05    9.48790e+05   -5.82284e+04   -7.30263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11681e+04   -5.85790e+06    1.18259e+06   -4.67531e+06   -3.99110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12928e+02   -2.11594e+02    3.09226e+01    5.37227e-06

           Step           Time
       39645000    79290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15861e+04    6.04739e+04    4.08765e+04    3.67182e+03   -9.56784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80593e+04    3.76896e+05    9.49411e+05   -5.80550e+04   -7.30286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13259e+04   -5.85818e+06    1.18127e+06   -4.67691e+06   -3.99104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12578e+02   -2.10338e+02    6.71047e+00    5.36215e-06

           Step           Time
       39650000    79300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15076e+04    6.02315e+04    4.09735e+04    3.62311e+03   -9.69295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80038e+04    3.77258e+05    9.50023e+05   -5.81552e+04   -7.30594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13548e+04   -5.86081e+06    1.18183e+06   -4.67898e+06   -3.99093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12727e+02   -2.11063e+02    4.48386e+01    5.29470e-06

           Step           Time
       39655000    79310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15303e+04    6.03226e+04    4.06574e+04    3.66596e+03   -9.68507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80398e+04    3.78086e+05    9.47029e+05   -5.81573e+04   -7.30466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07179e+04   -5.86246e+06    1.18299e+06   -4.67947e+06   -3.99095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.11079e+02   -1.84492e+01    5.46310e-06

           Step           Time
       39660000    79320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15664e+04    5.98734e+04    4.08624e+04    3.66267e+03   -9.60257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84508e+04    3.78234e+05    9.47130e+05   -5.81676e+04   -7.30464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12455e+04   -5.86139e+06    1.18085e+06   -4.68054e+06   -3.99072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12468e+02   -2.11153e+02    2.56716e+01    5.32800e-06

           Step           Time
       39665000    79330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15862e+04    5.97797e+04    4.11596e+04    3.72495e+03   -9.63628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83268e+04    3.77467e+05    9.49477e+05   -5.81570e+04   -7.30513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11588e+04   -5.86024e+06    1.17830e+06   -4.68194e+06   -3.99066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11793e+02   -2.11077e+02    2.20923e+01    5.39450e-06

           Step           Time
       39670000    79340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13818e+04    6.04258e+04    4.11400e+04    3.73985e+03   -9.60678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81840e+04    3.78031e+05    9.45029e+05   -5.81364e+04   -7.29761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10802e+04   -5.85634e+06    1.18170e+06   -4.67464e+06   -3.99062e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12694e+02   -2.10927e+02   -5.12059e+01    5.40648e-06

           Step           Time
       39675000    79350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16155e+04    6.06923e+04    4.09304e+04    3.71461e+03   -9.52061e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80138e+04    3.77800e+05    9.52310e+05   -5.81370e+04   -7.31006e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09026e+04   -5.86174e+06    1.18278e+06   -4.67896e+06   -3.99054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.10932e+02    2.38788e+01    5.43987e-06

           Step           Time
       39680000    79360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17644e+04    6.02862e+04    4.11973e+04    3.73490e+03   -9.57183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83318e+04    3.77300e+05    9.45231e+05   -5.81840e+04   -7.29834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12847e+04   -5.85697e+06    1.18517e+06   -4.67180e+06   -3.99052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13610e+02   -2.11272e+02   -2.14374e+01    5.32496e-06

           Step           Time
       39685000    79370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19819e+04    6.05193e+04    4.13536e+04    3.71479e+03   -9.66020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81032e+04    3.76972e+05    9.50930e+05   -5.81151e+04   -7.30623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11656e+04   -5.85927e+06    1.18305e+06   -4.67622e+06   -3.99037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.10773e+02    2.78838e+01    5.25417e-06

           Step           Time
       39690000    79380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18581e+04    6.04326e+04    4.16144e+04    3.68246e+03   -9.49166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81442e+04    3.76511e+05    9.45401e+05   -5.80911e+04   -7.29935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10210e+04   -5.85826e+06    1.18250e+06   -4.67576e+06   -3.99036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12904e+02   -2.10599e+02   -4.94687e+01    5.45556e-06

           Step           Time
       39695000    79390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18954e+04    6.06922e+04    4.09784e+04    3.69053e+03   -9.45967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81045e+04    3.76850e+05    9.51014e+05   -5.81457e+04   -7.30607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11705e+04   -5.85928e+06    1.18630e+06   -4.67298e+06   -3.99021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13910e+02   -2.10994e+02    3.75463e+01    5.40772e-06

           Step           Time
       39700000    79400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18429e+04    6.06352e+04    4.10809e+04    3.67156e+03   -9.58351e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83089e+04    3.78150e+05    9.44469e+05   -5.82397e+04   -7.30104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08339e+04   -5.85987e+06    1.18487e+06   -4.67500e+06   -3.99010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13531e+02   -2.11677e+02   -7.50063e+00    5.31500e-06

           Step           Time
       39705000    79410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13823e+04    5.99126e+04    4.08495e+04    3.65892e+03   -9.61903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80539e+04    3.77393e+05    9.43846e+05   -5.81406e+04   -7.30130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11619e+04   -5.86280e+06    1.18466e+06   -4.67814e+06   -3.99013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13477e+02   -2.10958e+02   -6.21255e+01    5.37135e-06

           Step           Time
       39710000    79420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17884e+04    5.95801e+04    4.11380e+04    3.62190e+03   -9.63924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83032e+04    3.77843e+05    9.49473e+05   -5.80980e+04   -7.30663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09509e+04   -5.86167e+06    1.18102e+06   -4.68065e+06   -3.98999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12512e+02   -2.10649e+02    1.58685e+01    5.30663e-06

           Step           Time
       39715000    79430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16196e+04    5.98296e+04    4.11724e+04    3.75727e+03   -9.75170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82532e+04    3.76639e+05    9.48491e+05   -5.81055e+04   -7.30041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10628e+04   -5.85744e+06    1.18458e+06   -4.67286e+06   -3.98999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13455e+02   -2.10703e+02    2.11244e+01    5.38727e-06

           Step           Time
       39720000    79440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18020e+04    6.02240e+04    4.09673e+04    3.76450e+03   -9.48561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80607e+04    3.77728e+05    9.44035e+05   -5.81633e+04   -7.29648e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12474e+04   -5.85630e+06    1.18495e+06   -4.67136e+06   -3.98984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13552e+02   -2.11122e+02   -3.48169e+01    5.40379e-06

           Step           Time
       39725000    79450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17246e+04    6.03833e+04    4.12672e+04    3.72631e+03   -9.61349e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81738e+04    3.76895e+05    9.48440e+05   -5.81817e+04   -7.30210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13506e+04   -5.85793e+06    1.18167e+06   -4.67626e+06   -3.98962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12685e+02   -2.11256e+02    1.66632e+01    5.36819e-06

           Step           Time
       39730000    79460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18406e+04    5.98488e+04    4.12704e+04    3.62657e+03   -9.60343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82356e+04    3.77594e+05    9.48749e+05   -5.81639e+04   -7.30992e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12095e+04   -5.86531e+06    1.18643e+06   -4.67888e+06   -3.98967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13945e+02   -2.11127e+02    3.20949e+00    5.36442e-06

Writing checkpoint, step 39733100 at Thu Sep 12 12:20:34 2024


           Step           Time
       39735000    79470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18835e+04    6.00376e+04    4.09947e+04    3.73955e+03   -9.60752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80613e+04    3.77568e+05    9.47176e+05   -5.81224e+04   -7.30732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12409e+04   -5.86435e+06    1.18490e+06   -4.67945e+06   -3.98958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13539e+02   -2.10826e+02   -5.54638e+01    5.44295e-06

           Step           Time
       39740000    79480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16569e+04    5.98871e+04    4.08619e+04    3.70018e+03   -9.47565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83543e+04    3.77552e+05    9.52530e+05   -5.82333e+04   -7.31332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08932e+04   -5.86560e+06    1.18066e+06   -4.68494e+06   -3.98940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12417e+02   -2.11630e+02    7.31897e+01    5.43884e-06

           Step           Time
       39745000    79490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15781e+04    5.98330e+04    4.10221e+04    3.69929e+03   -9.50310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82226e+04    3.77805e+05    9.51858e+05   -5.81201e+04   -7.30811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10884e+04   -5.86063e+06    1.18327e+06   -4.67736e+06   -3.98937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13108e+02   -2.10809e+02    3.15129e+01    5.42476e-06

           Step           Time
       39750000    79500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18674e+04    6.04367e+04    4.11550e+04    3.69368e+03   -9.56638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83926e+04    3.76734e+05    9.43397e+05   -5.81257e+04   -7.29731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08407e+04   -5.85849e+06    1.18272e+06   -4.67576e+06   -3.98924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.10850e+02   -3.25677e+01    5.48506e-06

           Step           Time
       39755000    79510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20725e+04    6.01142e+04    4.09490e+04    3.61648e+03   -9.50047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80477e+04    3.78131e+05    9.44022e+05   -5.81850e+04   -7.30334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11419e+04   -5.86294e+06    1.18221e+06   -4.68073e+06   -3.98908e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12827e+02   -2.11280e+02   -2.40481e+01    5.42754e-06

           Step           Time
       39760000    79520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14986e+04    6.03741e+04    4.09242e+04    3.61348e+03   -9.55416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82330e+04    3.76560e+05    9.45491e+05   -5.82393e+04   -7.30248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09592e+04   -5.86262e+06    1.18340e+06   -4.67922e+06   -3.98912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.11674e+02    1.36860e+01    5.44696e-06

           Step           Time
       39765000    79530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13481e+04    6.04326e+04    4.12174e+04    3.63444e+03   -9.54180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82052e+04    3.76714e+05    9.48125e+05   -5.81703e+04   -7.30772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10817e+04   -5.86467e+06    1.18322e+06   -4.68146e+06   -3.98901e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13094e+02   -2.11173e+02    8.23333e+00    5.45744e-06

           Step           Time
       39770000    79540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16382e+04    6.03652e+04    4.13016e+04    3.75668e+03   -9.43796e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82959e+04    3.76600e+05    9.43842e+05   -5.81433e+04   -7.29662e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11974e+04   -5.85720e+06    1.18499e+06   -4.67221e+06   -3.98893e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13562e+02   -2.10977e+02   -2.63466e+01    5.48398e-06

           Step           Time
       39775000    79550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21009e+04    5.96595e+04    4.10955e+04    3.76484e+03   -9.66226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80437e+04    3.76930e+05    9.43583e+05   -5.80941e+04   -7.29698e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12277e+04   -5.85833e+06    1.18083e+06   -4.67750e+06   -3.98887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12463e+02   -2.10621e+02   -6.32211e+01    5.39515e-06

           Step           Time
       39780000    79560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15251e+04    5.98066e+04    4.12108e+04    3.80030e+03   -9.56080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81369e+04    3.77370e+05    9.46347e+05   -5.81409e+04   -7.30652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13482e+04   -5.86468e+06    1.18516e+06   -4.67952e+06   -3.98880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13609e+02   -2.10960e+02   -3.62354e+01    5.42068e-06

           Step           Time
       39785000    79570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14070e+04    6.01930e+04    4.08751e+04    3.76606e+03   -9.33509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82750e+04    3.76929e+05    9.48122e+05   -5.81408e+04   -7.30240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11830e+04   -5.85912e+06    1.18116e+06   -4.67796e+06   -3.98865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12551e+02   -2.10959e+02   -4.78721e+00    5.45516e-06

           Step           Time
       39790000    79580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15795e+04    6.07728e+04    4.10343e+04    3.59096e+03   -9.54400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82303e+04    3.76836e+05    9.47636e+05   -5.81476e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09194e+04   -5.86005e+06    1.18426e+06   -4.67579e+06   -3.98857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13371e+02   -2.11008e+02    3.94316e+01    5.33926e-06

           Step           Time
       39795000    79590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17818e+04    6.07096e+04    4.11982e+04    3.59365e+03   -9.55219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83291e+04    3.76637e+05    9.42034e+05   -5.81605e+04   -7.29548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09690e+04   -5.85794e+06    1.18172e+06   -4.67622e+06   -3.98856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12697e+02   -2.11102e+02   -2.69972e+01    5.30665e-06

           Step           Time
       39800000    79600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13167e+04    6.11010e+04    4.11340e+04    3.55333e+03   -9.73112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82218e+04    3.76736e+05    9.45973e+05   -5.81120e+04   -7.30224e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09237e+04   -5.86112e+06    1.18643e+06   -4.67469e+06   -3.98848e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13945e+02   -2.10751e+02   -2.33438e+01    5.37990e-06

           Step           Time
       39805000    79610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15096e+04    6.03736e+04    4.09965e+04    3.56627e+03   -9.51746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81179e+04    3.77459e+05    9.51370e+05   -5.81826e+04   -7.31107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12223e+04   -5.86416e+06    1.18443e+06   -4.67972e+06   -3.98828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.11262e+02    2.19076e+01    5.39214e-06

           Step           Time
       39810000    79620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19228e+04    6.09131e+04    4.11155e+04    3.74113e+03   -9.71072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83301e+04    3.76341e+05    9.44235e+05   -5.81315e+04   -7.29789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11227e+04   -5.85801e+06    1.18169e+06   -4.67632e+06   -3.98817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12691e+02   -2.10892e+02   -1.33975e+01    5.36007e-06

           Step           Time
       39815000    79630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16189e+04    6.03550e+04    4.09267e+04    3.65247e+03   -9.48590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81029e+04    3.77121e+05    9.50365e+05   -5.80849e+04   -7.30687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10199e+04   -5.86128e+06    1.18253e+06   -4.67874e+06   -3.98814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.10554e+02   -1.11515e+01    5.45965e-06

           Step           Time
       39820000    79640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17621e+04    5.97928e+04    4.09868e+04    3.76667e+03   -9.62643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82037e+04    3.77464e+05    9.48420e+05   -5.81436e+04   -7.30766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12775e+04   -5.86376e+06    1.18006e+06   -4.68370e+06   -3.98809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12259e+02   -2.10979e+02   -4.20157e+01    5.31145e-06

           Step           Time
       39825000    79650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15007e+04    6.00232e+04    4.09423e+04    3.74945e+03   -9.62766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82160e+04    3.77903e+05    9.43168e+05   -5.81568e+04   -7.29731e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14691e+04   -5.85812e+06    1.18200e+06   -4.67612e+06   -3.98808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12772e+02   -2.11075e+02   -5.20045e+01    5.35947e-06

           Step           Time
       39830000    79660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18974e+04    6.02067e+04    4.11324e+04    3.70710e+03   -9.56057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84005e+04    3.76662e+05    9.48317e+05   -5.81317e+04   -7.30222e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14182e+04   -5.85817e+06    1.18240e+06   -4.67577e+06   -3.98789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12878e+02   -2.10893e+02    1.97194e+01    5.33803e-06

           Step           Time
       39835000    79670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19384e+04    6.03951e+04    4.10212e+04    3.56254e+03   -9.52385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81329e+04    3.77418e+05    9.49504e+05   -5.81568e+04   -7.30599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12376e+04   -5.86046e+06    1.18857e+06   -4.67189e+06   -3.98787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14511e+02   -2.11075e+02    4.29536e+01    5.37585e-06

           Step           Time
       39840000    79680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17985e+04    6.02452e+04    4.13978e+04    3.66895e+03   -9.55129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83729e+04    3.77561e+05    9.44890e+05   -5.81146e+04   -7.29789e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12905e+04   -5.85633e+06    1.18365e+06   -4.67268e+06   -3.98777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13209e+02   -2.10769e+02   -2.00838e+01    5.36267e-06

           Step           Time
       39845000    79690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16024e+04    6.00282e+04    4.11359e+04    3.68431e+03   -9.60913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83350e+04    3.77931e+05    9.43011e+05   -5.80699e+04   -7.29297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12669e+04   -5.85366e+06    1.18414e+06   -4.66952e+06   -3.98772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13337e+02   -2.10446e+02   -5.82509e+01    5.35043e-06

           Step           Time
       39850000    79700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15492e+04    5.96099e+04    4.09604e+04    3.72820e+03   -9.72111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84470e+04    3.78332e+05    9.44481e+05   -5.81473e+04   -7.29928e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10895e+04   -5.85895e+06    1.18315e+06   -4.67581e+06   -3.98757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13075e+02   -2.11006e+02    1.23873e+01    5.42928e-06

           Step           Time
       39855000    79710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18694e+04    6.05471e+04    4.14941e+04    3.52462e+03   -9.48235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81317e+04    3.76637e+05    9.45551e+05   -5.82259e+04   -7.30149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10871e+04   -5.86036e+06    1.18312e+06   -4.67724e+06   -3.98756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.11576e+02   -1.83814e+01    5.41051e-06

           Step           Time
       39860000    79720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19577e+04    6.01678e+04    4.12695e+04    3.73606e+03   -9.64772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82240e+04    3.77597e+05    9.48385e+05   -5.81721e+04   -7.30332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10811e+04   -5.85872e+06    1.18451e+06   -4.67421e+06   -3.98743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13436e+02   -2.11186e+02    9.83609e-01    5.45181e-06

           Step           Time
       39865000    79730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18165e+04    5.98852e+04    4.09854e+04    3.76738e+03   -9.75041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82616e+04    3.76246e+05    9.51672e+05   -5.81293e+04   -7.30313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10864e+04   -5.85729e+06    1.17999e+06   -4.67730e+06   -3.98730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12240e+02   -2.10876e+02    4.99454e+01    5.35690e-06

           Step           Time
       39870000    79740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18170e+04    6.02115e+04    4.09180e+04    3.73636e+03   -9.77558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81418e+04    3.77439e+05    9.48940e+05   -5.82097e+04   -7.30770e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09237e+04   -5.86355e+06    1.18189e+06   -4.68166e+06   -3.98725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12744e+02   -2.11458e+02    6.44404e+00    5.35324e-06

           Step           Time
       39875000    79750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16001e+04    6.06356e+04    4.06840e+04    3.77655e+03   -9.34280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82803e+04    3.76889e+05    9.50524e+05   -5.81420e+04   -7.30499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11730e+04   -5.85892e+06    1.18168e+06   -4.67723e+06   -3.98714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12689e+02   -2.10968e+02    2.75561e+01    5.42955e-06

           Step           Time
       39880000    79760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14759e+04    6.00768e+04    4.13027e+04    3.74618e+03   -9.49227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81809e+04    3.77609e+05    9.50195e+05   -5.80982e+04   -7.31049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12565e+04   -5.86424e+06    1.18435e+06   -4.67989e+06   -3.98715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.10650e+02    1.19504e+01    5.40988e-06

           Step           Time
       39885000    79770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16575e+04    6.00458e+04    4.11426e+04    3.63425e+03   -9.69532e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84211e+04    3.78291e+05    9.43739e+05   -5.80491e+04   -7.30243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13930e+04   -5.86185e+06    1.18144e+06   -4.68041e+06   -3.98703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.10295e+02   -5.37438e+01    5.38954e-06

           Step           Time
       39890000    79780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15166e+04    6.05302e+04    4.15393e+04    3.72205e+03   -9.45831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84095e+04    3.77803e+05    9.45437e+05   -5.80865e+04   -7.29742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13676e+04   -5.85464e+06    1.18579e+06   -4.66886e+06   -3.98690e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13774e+02   -2.10566e+02   -1.87427e+01    5.36244e-06

           Step           Time
       39895000    79790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17329e+04    6.01530e+04    4.09860e+04    3.81489e+03   -9.59463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81820e+04    3.77487e+05    9.49360e+05   -5.81629e+04   -7.30589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08517e+04   -5.86108e+06    1.17917e+06   -4.68191e+06   -3.98683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12023e+02   -2.11119e+02   -1.52449e+01    5.38728e-06

           Step           Time
       39900000    79800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21800e+04    6.03702e+04    4.11024e+04    3.64137e+03   -9.46894e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81705e+04    3.76665e+05    9.45581e+05   -5.80978e+04   -7.30119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12736e+04   -5.85977e+06    1.18373e+06   -4.67604e+06   -3.98672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13229e+02   -2.10647e+02   -3.26745e+01    5.40101e-06

Writing checkpoint, step 39901200 at Thu Sep 12 12:35:33 2024


           Step           Time
       39905000    79810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16060e+04    6.04514e+04    4.12345e+04    3.79952e+03   -9.60877e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80887e+04    3.77665e+05    9.46952e+05   -5.81713e+04   -7.30629e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07898e+04   -5.86348e+06    1.18464e+06   -4.67884e+06   -3.98663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13471e+02   -2.11181e+02   -1.33584e+01    5.36724e-06

           Step           Time
       39910000    79820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18163e+04    6.03917e+04    4.12316e+04    3.79163e+03   -9.68234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82683e+04    3.77611e+05    9.49358e+05   -5.80970e+04   -7.30484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11671e+04   -5.85898e+06    1.18350e+06   -4.67548e+06   -3.98648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13169e+02   -2.10642e+02    1.64428e+00    5.39239e-06

           Step           Time
       39915000    79830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14807e+04    6.02738e+04    4.11130e+04    3.67683e+03   -9.68533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81148e+04    3.78106e+05    9.44631e+05   -5.81230e+04   -7.30158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12032e+04   -5.86078e+06    1.18352e+06   -4.67726e+06   -3.98642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13174e+02   -2.10830e+02   -5.16406e+01    5.39879e-06

           Step           Time
       39920000    79840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17526e+04    6.06255e+04    4.10905e+04    3.59682e+03   -9.61995e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80973e+04    3.76779e+05    9.46286e+05   -5.81758e+04   -7.30359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11874e+04   -5.86197e+06    1.18667e+06   -4.67530e+06   -3.98631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14008e+02   -2.11213e+02   -5.13583e+01    5.36237e-06

           Step           Time
       39925000    79850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14896e+04    6.01158e+04    4.11339e+04    3.91849e+03   -9.71601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80799e+04    3.77894e+05    9.44292e+05   -5.80725e+04   -7.29900e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11924e+04   -5.85867e+06    1.18307e+06   -4.67560e+06   -3.98631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.10464e+02   -4.62935e+01    5.41332e-06

           Step           Time
       39930000    79860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19453e+04    6.07198e+04    4.06295e+04    3.60780e+03   -9.46288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81196e+04    3.77549e+05    9.46992e+05   -5.81226e+04   -7.29529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13669e+04   -5.85194e+06    1.18286e+06   -4.66908e+06   -3.98618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.10827e+02    3.37580e+01    5.42656e-06

           Step           Time
       39935000    79870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12974e+04    6.00812e+04    4.10721e+04    3.74802e+03   -9.66247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83767e+04    3.78334e+05    9.48579e+05   -5.81399e+04   -7.30700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13524e+04   -5.86196e+06    1.18355e+06   -4.67840e+06   -3.98611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.10952e+02    7.91330e+00    5.36783e-06

           Step           Time
       39940000    79880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18057e+04    6.00285e+04    4.14042e+04    3.59367e+03   -9.73164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81718e+04    3.77978e+05    9.52886e+05   -5.81150e+04   -7.31031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10826e+04   -5.86120e+06    1.18315e+06   -4.67805e+06   -3.98602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.10772e+02    5.63001e+01    5.40282e-06

           Step           Time
       39945000    79890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16291e+04    6.03703e+04    4.11941e+04    3.84216e+03   -9.77614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82284e+04    3.77242e+05    9.49971e+05   -5.81809e+04   -7.30586e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09992e+04   -5.86034e+06    1.18349e+06   -4.67684e+06   -3.98591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13167e+02   -2.11250e+02    7.13175e+01    5.49426e-06

           Step           Time
       39950000    79900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16693e+04    5.96075e+04    4.10057e+04    3.52221e+03   -9.48535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83941e+04    3.77869e+05    9.49335e+05   -5.81518e+04   -7.30647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13829e+04   -5.86132e+06    1.18437e+06   -4.67695e+06   -3.98587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13398e+02   -2.11039e+02    9.32764e+00    5.42854e-06

           Step           Time
       39955000    79910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19688e+04    6.02830e+04    4.11025e+04    3.66986e+03   -9.54634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81574e+04    3.77525e+05    9.44554e+05   -5.81414e+04   -7.30340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10569e+04   -5.86278e+06    1.18377e+06   -4.67901e+06   -3.98566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.10963e+02   -5.33115e+01    5.33119e-06

           Step           Time
       39960000    79920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19473e+04    6.08135e+04    4.10651e+04    3.71871e+03   -9.73080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81295e+04    3.77691e+05    9.51890e+05   -5.81818e+04   -7.30602e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10031e+04   -5.85767e+06    1.18568e+06   -4.67200e+06   -3.98573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13745e+02   -2.11257e+02    6.03316e+01    5.36522e-06

           Step           Time
       39965000    79930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17165e+04    6.05263e+04    4.11864e+04    3.63393e+03   -9.68823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79681e+04    3.77874e+05    9.47096e+05   -5.81568e+04   -7.30389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09499e+04   -5.86078e+06    1.18285e+06   -4.67793e+06   -3.98557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12998e+02   -2.11075e+02   -2.78851e+01    5.37157e-06

           Step           Time
       39970000    79940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13712e+04    6.02800e+04    4.10529e+04    3.81929e+03   -9.62461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.77811e+04    3.78023e+05    9.47545e+05   -5.81993e+04   -7.30815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09840e+04   -5.86511e+06    1.17784e+06   -4.68728e+06   -3.98551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11670e+02   -2.11384e+02   -1.97494e+01    5.42510e-06

           Step           Time
       39975000    79950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17906e+04    6.06093e+04    4.10740e+04    3.72630e+03   -9.59902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82200e+04    3.77529e+05    9.45302e+05   -5.80942e+04   -7.30441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09338e+04   -5.86292e+06    1.18660e+06   -4.67632e+06   -3.98538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13989e+02   -2.10621e+02   -4.08785e+01    5.44485e-06

           Step           Time
       39980000    79960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15534e+04    5.97482e+04    4.11196e+04    3.63358e+03   -9.62066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82261e+04    3.78026e+05    9.45117e+05   -5.81243e+04   -7.30169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09783e+04   -5.86103e+06    1.18297e+06   -4.67806e+06   -3.98535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13028e+02   -2.10840e+02    4.78910e-01    5.53398e-06

           Step           Time
       39985000    79970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15222e+04    6.09457e+04    4.10532e+04    3.62164e+03   -9.65107e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82494e+04    3.77670e+05    9.48755e+05   -5.82194e+04   -7.30856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11433e+04   -5.86347e+06    1.18424e+06   -4.67923e+06   -3.98518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13364e+02   -2.11529e+02    3.71667e+01    5.43847e-06

           Step           Time
       39990000    79980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16087e+04    6.03456e+04    4.09395e+04    3.69489e+03   -9.53909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79980e+04    3.77137e+05    9.44543e+05   -5.81093e+04   -7.30087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10044e+04   -5.86124e+06    1.17995e+06   -4.68130e+06   -3.98511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12229e+02   -2.10731e+02   -7.20497e+01    5.30444e-06

           Step           Time
       39995000    79990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13134e+04    5.97887e+04    4.07272e+04    3.63044e+03   -9.54660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83727e+04    3.78019e+05    9.44979e+05   -5.81094e+04   -7.30406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09000e+04   -5.86398e+06    1.18093e+06   -4.68306e+06   -3.98510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12489e+02   -2.10731e+02    1.21723e+00    5.37402e-06

           Step           Time
       40000000    80000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16787e+04    6.04967e+04    4.10074e+04    3.61334e+03   -9.49830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82362e+04    3.77934e+05    9.46151e+05   -5.81700e+04   -7.30413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13183e+04   -5.86137e+06    1.18308e+06   -4.67828e+06   -3.98503e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13058e+02   -2.11171e+02   -2.67423e+01    5.38471e-06

           Step           Time
       40005000    80010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20175e+04    6.05169e+04    4.11495e+04    3.78347e+03   -9.57856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84319e+04    3.77420e+05    9.52185e+05   -5.81257e+04   -7.30593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12435e+04   -5.85689e+06    1.18476e+06   -4.67212e+06   -3.98478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13503e+02   -2.10849e+02    6.79483e+01    5.25977e-06

           Step           Time
       40010000    80020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14184e+04    5.98868e+04    4.10814e+04    3.62262e+03   -9.51498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80516e+04    3.78048e+05    9.50726e+05   -5.80857e+04   -7.30520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09494e+04   -5.85902e+06    1.18218e+06   -4.67685e+06   -3.98479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.10560e+02    1.46331e+01    5.41866e-06

           Step           Time
       40015000    80030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15932e+04    6.00187e+04    4.12287e+04    3.73124e+03   -9.63766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80812e+04    3.77494e+05    9.48961e+05   -5.81868e+04   -7.30549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11340e+04   -5.86107e+06    1.18164e+06   -4.67943e+06   -3.98467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.11293e+02    2.93143e+01    5.40603e-06

           Step           Time
       40020000    80040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17263e+04    5.99746e+04    4.12530e+04    3.74969e+03   -9.64011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81287e+04    3.77321e+05    9.42869e+05   -5.81067e+04   -7.29846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06015e+04   -5.86058e+06    1.18160e+06   -4.67898e+06   -3.98464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12667e+02   -2.10712e+02   -8.01775e+01    5.44555e-06

           Step           Time
       40025000    80050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12431e+04    6.03442e+04    4.09902e+04    3.70172e+03   -9.65396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82896e+04    3.78241e+05    9.47240e+05   -5.82609e+04   -7.30085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10551e+04   -5.85766e+06    1.18076e+06   -4.67690e+06   -3.98451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12445e+02   -2.11830e+02    4.46593e+01    5.28066e-06

           Step           Time
       40030000    80060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14177e+04    5.96947e+04    4.10395e+04    3.51622e+03   -9.69409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81463e+04    3.78069e+05    9.50877e+05   -5.82463e+04   -7.31152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08798e+04   -5.86582e+06    1.18401e+06   -4.68181e+06   -3.98441e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.11725e+02    5.15557e+01    5.43309e-06

           Step           Time
       40035000    80070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16810e+04    5.99864e+04    4.12750e+04    3.62480e+03   -9.51798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83625e+04    3.77484e+05    9.45946e+05   -5.81217e+04   -7.30593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09929e+04   -5.86422e+06    1.18294e+06   -4.68127e+06   -3.98432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.10820e+02   -2.44825e+01    5.38581e-06

           Step           Time
       40040000    80080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17553e+04    5.97128e+04    4.11147e+04    3.62428e+03   -9.69059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81082e+04    3.77313e+05    9.46018e+05   -5.82167e+04   -7.30052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07423e+04   -5.86004e+06    1.18259e+06   -4.67745e+06   -3.98428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12929e+02   -2.11510e+02   -2.16075e+00    5.44748e-06

           Step           Time
       40045000    80090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20190e+04    6.00911e+04    4.12515e+04    3.66686e+03   -9.53439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82462e+04    3.77943e+05    9.46595e+05   -5.81524e+04   -7.30013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08847e+04   -5.85712e+06    1.18328e+06   -4.67384e+06   -3.98411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.11043e+02    1.61973e+01    5.32946e-06

           Step           Time
       40050000    80100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16011e+04    6.03121e+04    4.08522e+04    3.52594e+03   -9.60852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82887e+04    3.77490e+05    9.45832e+05   -5.81838e+04   -7.30428e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10009e+04   -5.86317e+06    1.18372e+06   -4.67944e+06   -3.98411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13228e+02   -2.11271e+02   -8.52040e+00    5.40234e-06

           Step           Time
       40055000    80110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17337e+04    5.98197e+04    4.09682e+04    3.56575e+03   -9.59538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82711e+04    3.78030e+05    9.50791e+05   -5.81698e+04   -7.31309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09723e+04   -5.86670e+06    1.18261e+06   -4.68409e+06   -3.98400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12933e+02   -2.11169e+02    3.52963e+01    5.33082e-06

           Step           Time
       40060000    80120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22122e+04    5.98955e+04    4.12971e+04    3.63616e+03   -9.64872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81393e+04    3.77324e+05    9.47125e+05   -5.80906e+04   -7.30455e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13003e+04   -5.86136e+06    1.18517e+06   -4.67618e+06   -3.98393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13612e+02   -2.10595e+02   -6.63120e+01    5.33605e-06

           Step           Time
       40065000    80130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13528e+04    6.01408e+04    4.10591e+04    3.65324e+03   -9.48158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.77015e+04    3.77758e+05    9.43301e+05   -5.81593e+04   -7.29995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15264e+04   -5.86110e+06    1.17867e+06   -4.68243e+06   -3.98382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11892e+02   -2.11093e+02   -7.01606e+01    5.29064e-06

Writing checkpoint, step 40069700 at Thu Sep 12 12:50:34 2024


           Step           Time
       40070000    80140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15907e+04    6.01164e+04    4.08935e+04    3.80757e+03   -9.44337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83816e+04    3.78351e+05    9.47109e+05   -5.81719e+04   -7.30154e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13133e+04   -5.85759e+06    1.18311e+06   -4.67448e+06   -3.98368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.11185e+02    4.98244e+01    5.56477e-06

           Step           Time
       40075000    80150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22134e+04    5.92526e+04    4.14649e+04    3.53426e+03   -9.70198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82097e+04    3.77767e+05    9.47177e+05   -5.81005e+04   -7.30525e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09450e+04   -5.86249e+06    1.18005e+06   -4.68244e+06   -3.98361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12256e+02   -2.10667e+02   -2.89340e+01    5.33660e-06

           Step           Time
       40080000    80160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14333e+04    6.03088e+04    4.10351e+04    3.93974e+03   -9.54353e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82789e+04    3.78033e+05    9.43197e+05   -5.81151e+04   -7.29619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10599e+04   -5.85656e+06    1.18497e+06   -4.67159e+06   -3.98354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13559e+02   -2.10773e+02   -3.93191e+01    5.34796e-06

           Step           Time
       40085000    80170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18593e+04    5.98193e+04    4.11683e+04    3.75476e+03   -9.58579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81341e+04    3.78207e+05    9.47993e+05   -5.81034e+04   -7.30452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13166e+04   -5.85996e+06    1.18209e+06   -4.67787e+06   -3.98344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.10688e+02    1.31784e+01    5.37603e-06

           Step           Time
       40090000    80180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22685e+04    6.01247e+04    4.13505e+04    3.62022e+03   -9.47028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82580e+04    3.77577e+05    9.45904e+05   -5.80512e+04   -7.29953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11718e+04   -5.85678e+06    1.18443e+06   -4.67235e+06   -3.98337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13415e+02   -2.10310e+02   -4.91095e+01    5.33201e-06

           Step           Time
       40095000    80190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14281e+04    6.05021e+04    4.10603e+04    3.73650e+03   -9.66019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83165e+04    3.77746e+05    9.50060e+05   -5.82172e+04   -7.30845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11523e+04   -5.86232e+06    1.18212e+06   -4.68020e+06   -3.98324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12804e+02   -2.11513e+02    3.94373e+01    5.39757e-06

           Step           Time
       40100000    80200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20282e+04    6.02353e+04    4.09949e+04    3.72605e+03   -9.58439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84077e+04    3.77276e+05    9.48165e+05   -5.82004e+04   -7.30728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13407e+04   -5.86289e+06    1.18345e+06   -4.67945e+06   -3.98316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13155e+02   -2.11392e+02    7.91088e+00    5.40819e-06

           Step           Time
       40105000    80210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16693e+04    5.90518e+04    4.10992e+04    3.78837e+03   -9.44232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82595e+04    3.77953e+05    9.49999e+05   -5.80966e+04   -7.30792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14716e+04   -5.86217e+06    1.18100e+06   -4.68116e+06   -3.98315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12508e+02   -2.10639e+02   -2.49752e+00    5.44408e-06

           Step           Time
       40110000    80220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16227e+04    6.07577e+04    4.09464e+04    3.56049e+03   -9.60979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83038e+04    3.77726e+05    9.49288e+05   -5.81946e+04   -7.30756e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13442e+04   -5.86181e+06    1.18321e+06   -4.67860e+06   -3.98297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.11349e+02    2.43712e+01    5.36033e-06

           Step           Time
       40115000    80230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14983e+04    6.01532e+04    4.09904e+04    3.74099e+03   -9.53067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81568e+04    3.77094e+05    9.46427e+05   -5.81323e+04   -7.30356e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13284e+04   -5.86184e+06    1.18057e+06   -4.68126e+06   -3.98298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12395e+02   -2.10898e+02   -1.29814e+01    5.37016e-06

           Step           Time
       40120000    80240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19484e+04    6.02330e+04    4.12602e+04    3.74991e+03   -9.52823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79490e+04    3.77152e+05    9.50040e+05   -5.81511e+04   -7.30761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07393e+04   -5.86221e+06    1.18466e+06   -4.67755e+06   -3.98296e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13476e+02   -2.11034e+02   -1.82568e+00    5.35194e-06

           Step           Time
       40125000    80250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19105e+04    5.88918e+04    4.13017e+04    3.83446e+03   -9.68629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82180e+04    3.78346e+05    9.49535e+05   -5.82048e+04   -7.30908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08195e+04   -5.86412e+06    1.18093e+06   -4.68319e+06   -3.98289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12490e+02   -2.11423e+02    3.58717e+01    5.31108e-06

           Step           Time
       40130000    80260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21616e+04    5.98607e+04    4.13521e+04    3.73676e+03   -9.40101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80859e+04    3.78066e+05    9.45982e+05   -5.81584e+04   -7.30302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09249e+04   -5.86040e+06    1.18578e+06   -4.67463e+06   -3.98275e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13772e+02   -2.11087e+02   -3.36906e+01    5.34709e-06

           Step           Time
       40135000    80270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13289e+04    6.06935e+04    4.11157e+04    3.73367e+03   -9.68413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80917e+04    3.77296e+05    9.50071e+05   -5.81570e+04   -7.30767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11175e+04   -5.86206e+06    1.18471e+06   -4.67735e+06   -3.98272e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13490e+02   -2.11077e+02    5.86030e+01    5.36034e-06

           Step           Time
       40140000    80280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10667e+04    5.94469e+04    4.11366e+04    3.70370e+03   -9.48406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84344e+04    3.79091e+05    9.49971e+05   -5.82209e+04   -7.30815e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09326e+04   -5.86207e+06    1.18241e+06   -4.67967e+06   -3.98259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.11540e+02    8.11126e+01    5.31632e-06

           Step           Time
       40145000    80290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18893e+04    6.10721e+04    4.08676e+04    3.84382e+03   -9.46257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80317e+04    3.78211e+05    9.47465e+05   -5.81434e+04   -7.30209e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11126e+04   -5.85721e+06    1.18144e+06   -4.67577e+06   -3.98246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.10978e+02    1.86311e+00    5.35468e-06

           Step           Time
       40150000    80300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16616e+04    6.02501e+04    4.08541e+04    3.49867e+03   -9.76117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82395e+04    3.78417e+05    9.50037e+05   -5.81286e+04   -7.31051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10232e+04   -5.86442e+06    1.18039e+06   -4.68403e+06   -3.98236e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12345e+02   -2.10871e+02   -2.62050e+00    5.43261e-06

           Step           Time
       40155000    80310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19245e+04    5.98517e+04    4.12794e+04    3.58351e+03   -9.57906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83250e+04    3.77848e+05    9.46288e+05   -5.81415e+04   -7.30655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10369e+04   -5.86414e+06    1.18145e+06   -4.68269e+06   -3.98227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12626e+02   -2.10964e+02    2.66593e+00    5.38692e-06

           Step           Time
       40160000    80320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16192e+04    5.96128e+04    4.12928e+04    3.83401e+03   -9.62642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82920e+04    3.79395e+05    9.49285e+05   -5.80556e+04   -7.30683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12471e+04   -5.85993e+06    1.18555e+06   -4.67438e+06   -3.98230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13711e+02   -2.10342e+02   -1.01285e+01    5.39196e-06

           Step           Time
       40165000    80330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16283e+04    6.01440e+04    4.11603e+04    3.67183e+03   -9.62489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82958e+04    3.78438e+05    9.46654e+05   -5.81991e+04   -7.30111e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10735e+04   -5.85787e+06    1.18227e+06   -4.67560e+06   -3.98218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12842e+02   -2.11382e+02    1.89005e+01    5.33642e-06

           Step           Time
       40170000    80340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11477e+04    6.05864e+04    4.11101e+04    3.78527e+03   -9.38480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83371e+04    3.78031e+05    9.50364e+05   -5.80788e+04   -7.30396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12888e+04   -5.85678e+06    1.18100e+06   -4.67577e+06   -3.98208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12508e+02   -2.10510e+02    5.46184e+01    5.41875e-06

           Step           Time
       40175000    80350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13564e+04    6.03267e+04    4.12052e+04    3.57599e+03   -9.43781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83589e+04    3.78211e+05    9.44117e+05   -5.80585e+04   -7.29534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12400e+04   -5.85444e+06    1.18631e+06   -4.66814e+06   -3.98206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13912e+02   -2.10363e+02    1.75892e-01    5.36892e-06

           Step           Time
       40180000    80360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18327e+04    6.00843e+04    4.11861e+04    3.80665e+03   -9.52391e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82446e+04    3.78174e+05    9.47568e+05   -5.81082e+04   -7.30720e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10026e+04   -5.86294e+06    1.18508e+06   -4.67786e+06   -3.98203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13587e+02   -2.10723e+02   -4.56389e+01    5.28097e-06

           Step           Time
       40185000    80370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18962e+04    6.00110e+04    4.10443e+04    3.65674e+03   -9.60879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82015e+04    3.77581e+05    9.49343e+05   -5.81031e+04   -7.30771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12051e+04   -5.86248e+06    1.18274e+06   -4.67974e+06   -3.98189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.10686e+02    2.27915e+01    5.37909e-06

           Step           Time
       40190000    80380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16112e+04    5.98878e+04    4.12200e+04    3.81262e+03   -9.61943e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81893e+04    3.77974e+05    9.44518e+05   -5.81289e+04   -7.30240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09545e+04   -5.86198e+06    1.18709e+06   -4.67489e+06   -3.98193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14119e+02   -2.10873e+02   -6.54014e+01    5.41251e-06

           Step           Time
       40195000    80390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17172e+04    6.11450e+04    4.10697e+04    3.65138e+03   -9.47230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83932e+04    3.77247e+05    9.48736e+05   -5.81631e+04   -7.30241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12801e+04   -5.85681e+06    1.18520e+06   -4.67160e+06   -3.98174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13620e+02   -2.11121e+02    4.82410e+01    5.33361e-06

           Step           Time
       40200000    80400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15867e+04    5.95925e+04    4.09023e+04    3.75726e+03   -9.52170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83222e+04    3.78517e+05    9.42972e+05   -5.80997e+04   -7.30181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12043e+04   -5.86258e+06    1.18498e+06   -4.67760e+06   -3.98175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13562e+02   -2.10661e+02   -6.77903e+01    5.44589e-06

           Step           Time
       40205000    80410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12967e+04    6.02874e+04    4.11434e+04    3.56292e+03   -9.40784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86756e+04    3.79090e+05    9.47730e+05   -5.81958e+04   -7.30553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08501e+04   -5.86049e+06    1.18593e+06   -4.67457e+06   -3.98158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13811e+02   -2.11358e+02    4.24409e+01    5.39519e-06

           Step           Time
       40210000    80420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15758e+04    5.98932e+04    4.12267e+04    3.60633e+03   -9.60100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81635e+04    3.78180e+05    9.47169e+05   -5.81265e+04   -7.30290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12779e+04   -5.85954e+06    1.17911e+06   -4.68043e+06   -3.98149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12006e+02   -2.10856e+02    1.49800e+00    5.31692e-06

           Step           Time
       40215000    80430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15798e+04    5.96293e+04    4.08368e+04    3.64287e+03   -9.43298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81870e+04    3.77479e+05    9.46123e+05   -5.81207e+04   -7.30198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12269e+04   -5.86083e+06    1.18160e+06   -4.67922e+06   -3.98146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12667e+02   -2.10814e+02   -3.82356e+01    5.38630e-06

           Step           Time
       40220000    80440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13443e+04    6.02136e+04    4.09275e+04    3.53291e+03   -9.46515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81405e+04    3.78270e+05    9.48646e+05   -5.81891e+04   -7.30531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14142e+04   -5.86048e+06    1.17997e+06   -4.68050e+06   -3.98130e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12235e+02   -2.11309e+02    5.79578e+00    5.37618e-06

           Step           Time
       40225000    80450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17080e+04    6.01735e+04    4.10780e+04    3.55988e+03   -9.49812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83285e+04    3.77470e+05    9.49817e+05   -5.82048e+04   -7.31007e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09997e+04   -5.86464e+06    1.18646e+06   -4.67818e+06   -3.98128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13952e+02   -2.11423e+02    4.30437e+01    5.46516e-06

           Step           Time
       40230000    80460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16726e+04    6.06505e+04    4.13374e+04    3.81366e+03   -9.58262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80418e+04    3.78068e+05    9.45498e+05   -5.80083e+04   -7.29865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09321e+04   -5.85623e+06    1.18258e+06   -4.67365e+06   -3.98112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12925e+02   -2.10000e+02   -3.07358e+01    5.33230e-06

           Step           Time
       40235000    80470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18619e+04    6.03903e+04    4.11768e+04    3.67337e+03   -9.56146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81206e+04    3.78266e+05    9.51679e+05   -5.82592e+04   -7.30971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11599e+04   -5.86121e+06    1.18600e+06   -4.67521e+06   -3.98111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13830e+02   -2.11818e+02    8.03564e+01    5.35821e-06

Writing checkpoint, step 40238100 at Thu Sep 12 13:05:34 2024


           Step           Time
       40240000    80480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17853e+04    6.06448e+04    4.09346e+04    3.70876e+03   -9.68887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81240e+04    3.78582e+05    9.45501e+05   -5.80551e+04   -7.30123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13319e+04   -5.85836e+06    1.18369e+06   -4.67467e+06   -3.98100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13220e+02   -2.10338e+02   -4.24379e+01    5.30969e-06

           Step           Time
       40245000    80490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17988e+04    6.03648e+04    4.14311e+04    3.73420e+03   -9.64084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82178e+04    3.77568e+05    9.47316e+05   -5.80932e+04   -7.30520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11137e+04   -5.86139e+06    1.18606e+06   -4.67532e+06   -3.98093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13847e+02   -2.10614e+02   -1.55120e+01    5.34262e-06

           Step           Time
       40250000    80500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16474e+04    6.05883e+04    4.08264e+04    3.72275e+03   -9.45751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83193e+04    3.77979e+05    9.47073e+05   -5.81728e+04   -7.30617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11111e+04   -5.86254e+06    1.17949e+06   -4.68304e+06   -3.98084e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12108e+02   -2.11191e+02    1.62908e+01    5.47923e-06

           Step           Time
       40255000    80510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19111e+04    6.04704e+04    4.13676e+04    3.69341e+03   -9.56420e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80952e+04    3.78918e+05    9.43820e+05   -5.81890e+04   -7.30011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16668e+04   -5.85792e+06    1.18174e+06   -4.67617e+06   -3.98069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12704e+02   -2.11308e+02   -6.87313e+00    5.41591e-06

           Step           Time
       40260000    80520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13137e+04    6.04584e+04    4.10613e+04    3.79412e+03   -9.53294e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81669e+04    3.78898e+05    9.53796e+05   -5.81148e+04   -7.31467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10882e+04   -5.86374e+06    1.18169e+06   -4.68205e+06   -3.98059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12690e+02   -2.10771e+02    6.97376e+01    5.41878e-06

           Step           Time
       40265000    80530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14818e+04    6.02933e+04    4.07171e+04    3.56294e+03   -9.43533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81071e+04    3.78527e+05    9.46854e+05   -5.81784e+04   -7.30846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11107e+04   -5.86542e+06    1.18118e+06   -4.68424e+06   -3.98057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12555e+02   -2.11232e+02   -1.54390e+01    5.35449e-06

           Step           Time
       40270000    80540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17797e+04    6.00992e+04    4.13238e+04    3.74524e+03   -9.48444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81237e+04    3.77784e+05    9.41316e+05   -5.81495e+04   -7.29844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10328e+04   -5.86087e+06    1.18160e+06   -4.67927e+06   -3.98046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12665e+02   -2.11022e+02   -7.40871e+01    5.49529e-06

           Step           Time
       40275000    80550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14427e+04    5.95789e+04    4.12478e+04    3.77779e+03   -9.46667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84500e+04    3.78536e+05    9.47873e+05   -5.81696e+04   -7.30080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09889e+04   -5.85654e+06    1.17743e+06   -4.67912e+06   -3.98030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11563e+02   -2.11168e+02    3.52321e+01    5.37851e-06

           Step           Time
       40280000    80560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18956e+04    6.01701e+04    4.10840e+04    3.68579e+03   -9.43369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81949e+04    3.77626e+05    9.51780e+05   -5.81360e+04   -7.31080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10074e+04   -5.86292e+06    1.18626e+06   -4.67666e+06   -3.98028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13900e+02   -2.10924e+02    2.63515e+01    5.42028e-06

           Step           Time
       40285000    80570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19493e+04    5.98171e+04    4.12086e+04    3.71989e+03   -9.47610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80549e+04    3.78009e+05    9.45027e+05   -5.81541e+04   -7.30566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11481e+04   -5.86436e+06    1.18665e+06   -4.67771e+06   -3.98015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14002e+02   -2.11055e+02   -6.46708e+01    5.34725e-06

           Step           Time
       40290000    80580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18996e+04    5.98868e+04    4.09777e+04    3.80077e+03   -9.40619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81001e+04    3.78240e+05    9.46655e+05   -5.81381e+04   -7.30855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08464e+04   -5.86569e+06    1.18322e+06   -4.68246e+06   -3.98012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13096e+02   -2.10939e+02   -6.89970e+01    5.39464e-06

           Step           Time
       40295000    80590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13577e+04    5.88578e+04    4.08623e+04    3.64798e+03   -9.51248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83361e+04    3.78933e+05    9.45936e+05   -5.81266e+04   -7.30293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11078e+04   -5.86153e+06    1.18044e+06   -4.68109e+06   -3.98009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12360e+02   -2.10856e+02   -4.42728e+00    5.43859e-06

           Step           Time
       40300000    80600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15660e+04    5.97321e+04    4.12373e+04    3.66068e+03   -9.46321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83519e+04    3.78224e+05    9.49951e+05   -5.80868e+04   -7.30726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11251e+04   -5.86097e+06    1.18106e+06   -4.67990e+06   -3.97996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12525e+02   -2.10568e+02   -1.76343e+01    5.39365e-06

           Step           Time
       40305000    80610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15717e+04    5.93569e+04    4.07846e+04    3.66897e+03   -9.58676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80058e+04    3.78254e+05    9.45790e+05   -5.82083e+04   -7.30591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08533e+04   -5.86542e+06    1.18355e+06   -4.68187e+06   -3.97997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13181e+02   -2.11449e+02   -3.76986e+01    5.37226e-06

           Step           Time
       40310000    80620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13584e+04    6.04129e+04    4.08407e+04    3.77394e+03   -9.37930e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83930e+04    3.76972e+05    9.49789e+05   -5.82160e+04   -7.30652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12530e+04   -5.86132e+06    1.18248e+06   -4.67885e+06   -3.97971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12898e+02   -2.11505e+02    7.82877e+01    5.39943e-06

           Step           Time
       40315000    80630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22217e+04    6.04961e+04    4.11252e+04    3.71132e+03   -9.39513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78864e+04    3.76844e+05    9.47183e+05   -5.80817e+04   -7.29889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10821e+04   -5.85581e+06    1.18270e+06   -4.67312e+06   -3.97966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12956e+02   -2.10531e+02   -4.30459e+01    5.46292e-06

           Step           Time
       40320000    80640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19108e+04    6.06076e+04    4.08339e+04    3.62774e+03   -9.57213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83807e+04    3.78264e+05    9.49002e+05   -5.81921e+04   -7.30759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09169e+04   -5.86181e+06    1.18269e+06   -4.67912e+06   -3.97952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.11331e+02    2.03157e+01    5.36027e-06

           Step           Time
       40325000    80650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20054e+04    6.00956e+04    4.08216e+04    3.77993e+03   -9.56466e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79828e+04    3.77679e+05    9.45156e+05   -5.81486e+04   -7.30715e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07994e+04   -5.86654e+06    1.18390e+06   -4.68264e+06   -3.97952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13274e+02   -2.11016e+02   -7.01000e+01    5.35580e-06

           Step           Time
       40330000    80660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17886e+04    6.04674e+04    4.12323e+04    3.55411e+03   -9.56725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80446e+04    3.78468e+05    9.47120e+05   -5.81895e+04   -7.30791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08841e+04   -5.86410e+06    1.18409e+06   -4.68001e+06   -3.97940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13326e+02   -2.11312e+02    8.77693e+00    5.25010e-06

           Step           Time
       40335000    80670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15710e+04    5.99907e+04    4.09047e+04    3.53361e+03   -9.56839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83320e+04    3.77647e+05    9.48764e+05   -5.81856e+04   -7.30862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12096e+04   -5.86442e+06    1.18347e+06   -4.68095e+06   -3.97936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.11284e+02    4.64758e+01    5.44571e-06

           Step           Time
       40340000    80680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17958e+04    6.00536e+04    4.14856e+04    3.58388e+03   -9.76227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81924e+04    3.77475e+05    9.47085e+05   -5.81886e+04   -7.30159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10407e+04   -5.85883e+06    1.18429e+06   -4.67454e+06   -3.97928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13379e+02   -2.11306e+02    1.57167e+01    5.28052e-06

           Step           Time
       40345000    80690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15453e+04    6.05636e+04    4.14807e+04    3.93160e+03   -9.63492e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80855e+04    3.77378e+05    9.42565e+05   -5.81148e+04   -7.29245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11482e+04   -5.85350e+06    1.18400e+06   -4.66949e+06   -3.97918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13303e+02   -2.10770e+02   -5.19294e+01    5.41172e-06

           Step           Time
       40350000    80700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17675e+04    5.99963e+04    4.11361e+04    3.64695e+03   -9.55259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83026e+04    3.77859e+05    9.49082e+05   -5.81884e+04   -7.30571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09557e+04   -5.86071e+06    1.18465e+06   -4.67606e+06   -3.97914e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.11304e+02    4.49590e+00    5.34331e-06

           Step           Time
       40355000    80710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18745e+04    5.97864e+04    4.15465e+04    3.80276e+03   -9.63453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83267e+04    3.77814e+05    9.46550e+05   -5.81751e+04   -7.30546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15309e+04   -5.86204e+06    1.18320e+06   -4.67884e+06   -3.97896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.11207e+02   -1.28915e+01    5.30470e-06

           Step           Time
       40360000    80720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17381e+04    6.05053e+04    4.12028e+04    3.75969e+03   -9.63761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81504e+04    3.77239e+05    9.51528e+05   -5.81673e+04   -7.30724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12152e+04   -5.85970e+06    1.18526e+06   -4.67444e+06   -3.97877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13636e+02   -2.11151e+02    4.19665e+01    5.49679e-06

           Step           Time
       40365000    80730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14099e+04    6.01820e+04    4.12597e+04    3.74447e+03   -9.54257e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82183e+04    3.77474e+05    9.49043e+05   -5.81437e+04   -7.31119e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12545e+04   -5.86629e+06    1.18163e+06   -4.68466e+06   -3.97877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12673e+02   -2.10980e+02   -1.89559e+00    5.35001e-06

           Step           Time
       40370000    80740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14971e+04    6.04043e+04    4.10922e+04    3.62380e+03   -9.72666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81359e+04    3.78354e+05    9.46806e+05   -5.82083e+04   -7.30668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10988e+04   -5.86360e+06    1.18691e+06   -4.67670e+06   -3.97875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14071e+02   -2.11449e+02    1.27665e-01    5.30859e-06

           Step           Time
       40375000    80750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13609e+04    5.98860e+04    4.14911e+04    3.75594e+03   -9.47029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83240e+04    3.78520e+05    9.47117e+05   -5.80818e+04   -7.30032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13447e+04   -5.85607e+06    1.18188e+06   -4.67420e+06   -3.97861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.10531e+02    7.47904e+00    5.43616e-06

           Step           Time
       40380000    80760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17939e+04    6.02672e+04    4.13563e+04    3.65362e+03   -9.65904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84659e+04    3.77680e+05    9.52310e+05   -5.81850e+04   -7.30894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10559e+04   -5.86020e+06    1.18266e+06   -4.67754e+06   -3.97856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.11279e+02    8.38950e+01    5.48691e-06

           Step           Time
       40385000    80770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17261e+04    6.02220e+04    4.12536e+04    3.72394e+03   -9.59618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82254e+04    3.77055e+05    9.41898e+05   -5.81683e+04   -7.29741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10351e+04   -5.86003e+06    1.18442e+06   -4.67561e+06   -3.97849e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13414e+02   -2.11159e+02   -2.88748e+01    5.41158e-06

           Step           Time
       40390000    80780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17813e+04    5.98309e+04    4.11026e+04    3.65416e+03   -9.56651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83107e+04    3.77908e+05    9.47259e+05   -5.81101e+04   -7.30307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11636e+04   -5.85974e+06    1.18356e+06   -4.67618e+06   -3.97835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13184e+02   -2.10736e+02    4.65316e+00    5.45867e-06

           Step           Time
       40395000    80790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10411e+04    6.01948e+04    4.12521e+04    3.74457e+03   -9.55326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83548e+04    3.78255e+05    9.48718e+05   -5.81450e+04   -7.30524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10598e+04   -5.86032e+06    1.18371e+06   -4.67661e+06   -3.97839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13224e+02   -2.10990e+02    4.49972e+01    5.41881e-06

           Step           Time
       40400000    80800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17806e+04    5.98644e+04    4.13122e+04    3.62297e+03   -9.65856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81473e+04    3.77862e+05    9.46801e+05   -5.81338e+04   -7.30339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12757e+04   -5.86051e+06    1.18185e+06   -4.67867e+06   -3.97820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12731e+02   -2.10909e+02   -4.56537e+00    5.39070e-06

           Step           Time
       40405000    80810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16707e+04    6.03724e+04    4.07849e+04    3.60734e+03   -9.51925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82343e+04    3.78072e+05    9.44961e+05   -5.81772e+04   -7.30338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11120e+04   -5.86226e+06    1.18304e+06   -4.67922e+06   -3.97810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.11223e+02   -3.10326e+01    5.42353e-06

Writing checkpoint, step 40406500 at Thu Sep 12 13:20:33 2024


           Step           Time
       40410000    80820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11371e+04    6.02867e+04    4.09374e+04    3.53123e+03   -9.54136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81523e+04    3.77524e+05    9.46749e+05   -5.81324e+04   -7.30366e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14474e+04   -5.86157e+06    1.17887e+06   -4.68271e+06   -3.97811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11943e+02   -2.10898e+02   -6.71488e+00    5.39868e-06

           Step           Time
       40415000    80830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16671e+04    5.93131e+04    4.09430e+04    3.72556e+03   -9.31188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82650e+04    3.77524e+05    9.44987e+05   -5.81564e+04   -7.30190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12719e+04   -5.86167e+06    1.18403e+06   -4.67765e+06   -3.97808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13309e+02   -2.11072e+02   -2.19718e+01    5.48204e-06

           Step           Time
       40420000    80840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15950e+04    6.04796e+04    4.09796e+04    3.71282e+03   -9.52343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81336e+04    3.77826e+05    9.46430e+05   -5.81297e+04   -7.30557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12400e+04   -5.86283e+06    1.18337e+06   -4.67946e+06   -3.97787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13134e+02   -2.10879e+02   -2.34920e+01    5.37548e-06

           Step           Time
       40425000    80850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16233e+04    6.02180e+04    4.12618e+04    3.59202e+03   -9.62025e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80715e+04    3.78558e+05    9.47131e+05   -5.82215e+04   -7.31032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09309e+04   -5.86678e+06    1.18628e+06   -4.68049e+06   -3.97785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13905e+02   -2.11544e+02   -2.70739e-01    5.27660e-06

           Step           Time
       40430000    80860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18460e+04    6.01268e+04    4.14064e+04    3.77072e+03   -9.56344e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80196e+04    3.78371e+05    9.48329e+05   -5.81070e+04   -7.30553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12351e+04   -5.86010e+06    1.18146e+06   -4.67864e+06   -3.97775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12629e+02   -2.10714e+02   -1.33045e+01    5.42434e-06

           Step           Time
       40435000    80870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16790e+04    6.04255e+04    4.10794e+04    3.70960e+03   -9.58979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81427e+04    3.78236e+05    9.50739e+05   -5.81952e+04   -7.31026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12330e+04   -5.86280e+06    1.18515e+06   -4.67764e+06   -3.97766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13607e+02   -2.11354e+02    4.97451e+01    5.37471e-06

           Step           Time
       40440000    80880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17890e+04    5.99163e+04    4.10046e+04    3.61894e+03   -9.47283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82065e+04    3.78244e+05    9.49026e+05   -5.81977e+04   -7.31156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09016e+04   -5.86653e+06    1.18012e+06   -4.68640e+06   -3.97756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12276e+02   -2.11372e+02   -2.37392e+01    5.40852e-06

           Step           Time
       40445000    80890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20648e+04    6.00642e+04    4.11850e+04    3.74055e+03   -9.59020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81258e+04    3.79066e+05    9.45470e+05   -5.81655e+04   -7.30239e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10175e+04   -5.85941e+06    1.18576e+06   -4.67365e+06   -3.97766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13768e+02   -2.11138e+02   -2.38624e+01    5.38255e-06

           Step           Time
       40450000    80900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17154e+04    6.02535e+04    4.06638e+04    3.72799e+03   -9.47201e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83035e+04    3.78832e+05    9.45551e+05   -5.80781e+04   -7.30156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07581e+04   -5.85931e+06    1.18481e+06   -4.67450e+06   -3.97756e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13515e+02   -2.10505e+02   -2.24632e+01    5.46925e-06

           Step           Time
       40455000    80910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11849e+04    6.02362e+04    4.11434e+04    3.59110e+03   -9.68064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82834e+04    3.78696e+05    9.50232e+05   -5.81686e+04   -7.30761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11722e+04   -5.86092e+06    1.17969e+06   -4.68123e+06   -3.97741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12160e+02   -2.11161e+02    6.69020e+01    5.36081e-06

           Step           Time
       40460000    80920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10599e+04    5.99753e+04    4.13010e+04    3.73336e+03   -9.55900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82133e+04    3.79674e+05    9.50480e+05   -5.81537e+04   -7.30737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08444e+04   -5.85980e+06    1.17854e+06   -4.68126e+06   -3.97737e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11856e+02   -2.11052e+02    3.95510e+01    5.36535e-06

           Step           Time
       40465000    80930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14831e+04    6.01854e+04    4.10338e+04    3.70124e+03   -9.70472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84070e+04    3.79296e+05    9.49218e+05   -5.81303e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14210e+04   -5.85709e+06    1.18031e+06   -4.67678e+06   -3.97729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12324e+02   -2.10883e+02    1.55389e+01    5.37137e-06

           Step           Time
       40470000    80940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17341e+04    6.04069e+04    4.10823e+04    3.63253e+03   -9.77886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80371e+04    3.78157e+05    9.49722e+05   -5.82024e+04   -7.30253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13411e+04   -5.85639e+06    1.18357e+06   -4.67282e+06   -3.97719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.11406e+02    4.11597e+01    5.41123e-06

           Step           Time
       40475000    80950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16032e+04    6.01015e+04    4.14250e+04    3.57047e+03   -9.67389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83584e+04    3.78375e+05    9.49511e+05   -5.81861e+04   -7.30722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10369e+04   -5.86110e+06    1.18068e+06   -4.68043e+06   -3.97712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12422e+02   -2.11287e+02    1.85463e+01    5.49212e-06

           Step           Time
       40480000    80960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16188e+04    5.97745e+04    4.11066e+04    3.58875e+03   -9.67578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81241e+04    3.79042e+05    9.43760e+05   -5.81331e+04   -7.30298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06448e+04   -5.86313e+06    1.18176e+06   -4.68138e+06   -3.97713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12708e+02   -2.10903e+02   -6.02407e+01    5.31427e-06

           Step           Time
       40485000    80970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13394e+04    6.06681e+04    4.03362e+04    3.52855e+03   -9.46099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82870e+04    3.78824e+05    9.49578e+05   -5.81923e+04   -7.31337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09035e+04   -5.86756e+06    1.18374e+06   -4.68382e+06   -3.97689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13232e+02   -2.11332e+02    2.63361e+01    5.33243e-06

           Step           Time
       40490000    80980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19615e+04    5.93912e+04    4.10734e+04    3.74156e+03   -9.71202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80874e+04    3.78496e+05    9.48462e+05   -5.82072e+04   -7.30881e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10056e+04   -5.86451e+06    1.18107e+06   -4.68344e+06   -3.97683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12526e+02   -2.11441e+02    3.23084e+01    5.32509e-06

           Step           Time
       40495000    80990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17166e+04    5.97896e+04    4.11651e+04    3.81339e+03   -9.44416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82798e+04    3.78519e+05    9.50730e+05   -5.82158e+04   -7.30971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11998e+04   -5.86216e+06    1.18370e+06   -4.67846e+06   -3.97682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13221e+02   -2.11503e+02    3.65309e+01    5.32945e-06

           Step           Time
       40500000    81000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22014e+04    5.94157e+04    4.13359e+04    3.77978e+03   -9.53618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81579e+04    3.77249e+05    9.42980e+05   -5.81291e+04   -7.29584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11037e+04   -5.85728e+06    1.18315e+06   -4.67414e+06   -3.97676e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.10874e+02   -8.71281e+01    5.46663e-06

           Step           Time
       40505000    81010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13481e+04    6.00380e+04    4.09524e+04    3.72502e+03   -9.61756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80727e+04    3.77970e+05    9.50717e+05   -5.82283e+04   -7.30948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12783e+04   -5.86323e+06    1.18299e+06   -4.68024e+06   -3.97665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.11594e+02    5.54720e+01    5.36882e-06

           Step           Time
       40510000    81020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16245e+04    6.03246e+04    4.06674e+04    3.62502e+03   -9.65935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81253e+04    3.78709e+05    9.53651e+05   -5.81609e+04   -7.31242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10214e+04   -5.86249e+06    1.18339e+06   -4.67910e+06   -3.97645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13140e+02   -2.11105e+02    7.11165e+01    5.33179e-06

           Step           Time
       40515000    81030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21877e+04    5.95955e+04    4.12967e+04    3.68522e+03   -9.64597e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79180e+04    3.78243e+05    9.44309e+05   -5.81490e+04   -7.30215e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14593e+04   -5.86125e+06    1.18030e+06   -4.68095e+06   -3.97634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12323e+02   -2.11018e+02   -8.80151e+01    5.40664e-06

           Step           Time
       40520000    81040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14415e+04    6.03306e+04    4.09059e+04    3.57494e+03   -9.39806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81415e+04    3.78307e+05    9.43104e+05   -5.81129e+04   -7.29972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11097e+04   -5.86031e+06    1.18178e+06   -4.67853e+06   -3.97636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12713e+02   -2.10757e+02   -3.80117e+01    5.36228e-06

           Step           Time
       40525000    81050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16797e+04    5.99257e+04    4.12015e+04    3.72673e+03   -9.56577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82573e+04    3.78932e+05    9.50961e+05   -5.81133e+04   -7.30528e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08449e+04   -5.85742e+06    1.18129e+06   -4.67613e+06   -3.97626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12585e+02   -2.10760e+02    4.34925e+01    5.38197e-06

           Step           Time
       40530000    81060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17640e+04    6.01587e+04    4.10033e+04    3.72163e+03   -9.50377e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82825e+04    3.78313e+05    9.44376e+05   -5.81546e+04   -7.30160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14594e+04   -5.86018e+06    1.18380e+06   -4.67637e+06   -3.97623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13249e+02   -2.11059e+02   -1.39411e+01    5.40650e-06

           Step           Time
       40535000    81070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14560e+04    5.95292e+04    4.11407e+04    3.65283e+03   -9.42371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83772e+04    3.78861e+05    9.45407e+05   -5.81011e+04   -7.30462e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10319e+04   -5.86269e+06    1.18038e+06   -4.68231e+06   -3.97614e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12343e+02   -2.10671e+02   -3.83250e+01    5.35795e-06

           Step           Time
       40540000    81080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17972e+04    5.97465e+04    4.11823e+04    3.76630e+03   -9.79698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82015e+04    3.78810e+05    9.47704e+05   -5.80585e+04   -7.30434e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10444e+04   -5.85994e+06    1.18235e+06   -4.67759e+06   -3.97605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.10363e+02   -1.55043e+01    5.36828e-06

           Step           Time
       40545000    81090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20040e+04    6.04086e+04    4.12101e+04    3.68702e+03   -9.70302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81020e+04    3.78268e+05    9.42770e+05   -5.81265e+04   -7.29651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10386e+04   -5.85685e+06    1.18425e+06   -4.67260e+06   -3.97595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.10856e+02   -9.57186e+01    5.47181e-06

           Step           Time
       40550000    81100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13153e+04    5.96724e+04    4.12603e+04    3.68164e+03   -9.61186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82092e+04    3.78032e+05    9.48871e+05   -5.81302e+04   -7.30912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09914e+04   -5.86483e+06    1.18281e+06   -4.68201e+06   -3.97593e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.10882e+02    2.34130e+01    5.41117e-06

           Step           Time
       40555000    81110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14860e+04    6.01098e+04    4.12835e+04    3.70562e+03   -9.67109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83218e+04    3.78205e+05    9.48878e+05   -5.82194e+04   -7.30916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09855e+04   -5.86407e+06    1.18326e+06   -4.68081e+06   -3.97582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.11529e+02    2.93761e+01    5.38535e-06

           Step           Time
       40560000    81120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16521e+04    5.97352e+04    4.11493e+04    3.73464e+03   -9.70523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83121e+04    3.78911e+05    9.49802e+05   -5.81666e+04   -7.30905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09469e+04   -5.86268e+06    1.18276e+06   -4.67992e+06   -3.97566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12972e+02   -2.11146e+02    1.45731e+01    5.29678e-06

           Step           Time
       40565000    81130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14299e+04    5.99651e+04    4.09910e+04    3.75143e+03   -9.61690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82605e+04    3.78522e+05    9.49507e+05   -5.81552e+04   -7.30533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12771e+04   -5.85940e+06    1.18410e+06   -4.67530e+06   -3.97563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13327e+02   -2.11063e+02    1.73971e+01    5.36367e-06

           Step           Time
       40570000    81140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20951e+04    6.03191e+04    4.12945e+04    3.71556e+03   -9.66416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80266e+04    3.78136e+05    9.45753e+05   -5.81570e+04   -7.30230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10858e+04   -5.85970e+06    1.18120e+06   -4.67850e+06   -3.97555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12561e+02   -2.11077e+02   -7.29657e+01    5.30767e-06

           Step           Time
       40575000    81150.00000

Writing checkpoint, step 40575000 at Thu Sep 12 13:35:34 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19167e+04    5.98174e+04    4.11880e+04    3.73279e+03   -9.68027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81303e+04    3.77879e+05    9.43568e+05   -5.81982e+04   -7.29999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11298e+04   -5.86050e+06    1.18074e+06   -4.67976e+06   -3.97539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12439e+02   -2.11375e+02   -3.84032e+01    5.30168e-06

           Step           Time
       40580000    81160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17582e+04    5.99958e+04    4.10869e+04    3.41936e+03   -9.59058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83182e+04    3.78219e+05    9.48260e+05   -5.81909e+04   -7.30293e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10536e+04   -5.85860e+06    1.18156e+06   -4.67704e+06   -3.97536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12657e+02   -2.11323e+02    3.22070e+01    5.42752e-06

           Step           Time
       40585000    81170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17169e+04    6.08219e+04    4.13788e+04    3.78489e+03   -9.75381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80452e+04    3.77899e+05    9.43979e+05   -5.82288e+04   -7.29728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11110e+04   -5.85653e+06    1.18164e+06   -4.67489e+06   -3.97523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.11597e+02   -1.59196e+01    5.44683e-06

           Step           Time
       40590000    81180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18952e+04    5.94231e+04    4.09383e+04    3.70049e+03   -9.84771e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79537e+04    3.77598e+05    9.49702e+05   -5.81357e+04   -7.30852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12912e+04   -5.86400e+06    1.18296e+06   -4.68104e+06   -3.97522e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.10922e+02   -5.57342e+00    5.35778e-06

           Step           Time
       40595000    81190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16385e+04    5.97588e+04    4.13086e+04    3.66612e+03   -9.55243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81154e+04    3.78012e+05    9.39025e+05   -5.81873e+04   -7.29643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09935e+04   -5.86165e+06    1.18250e+06   -4.67916e+06   -3.97514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12904e+02   -2.11296e+02   -1.01764e+02    5.46399e-06

           Step           Time
       40600000    81200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12497e+04    5.95734e+04    4.10030e+04    3.48798e+03   -9.68507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82567e+04    3.78172e+05    9.48101e+05   -5.80574e+04   -7.31137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10204e+04   -5.86825e+06    1.18060e+06   -4.68764e+06   -3.97493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12403e+02   -2.10355e+02   -5.33189e+01    5.33254e-06

           Step           Time
       40605000    81210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13475e+04    5.98893e+04    4.11760e+04    3.61458e+03   -9.66504e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81518e+04    3.78657e+05    9.49642e+05   -5.81991e+04   -7.31045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10575e+04   -5.86478e+06    1.17955e+06   -4.68522e+06   -3.97491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12124e+02   -2.11382e+02    2.67714e+01    5.31272e-06

           Step           Time
       40610000    81220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19430e+04    6.07948e+04    4.09399e+04    3.59932e+03   -9.51362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81885e+04    3.77799e+05    9.48448e+05   -5.81403e+04   -7.30726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12279e+04   -5.86198e+06    1.18292e+06   -4.67906e+06   -3.97478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13015e+02   -2.10956e+02   -2.19477e+01    5.43472e-06

           Step           Time
       40615000    81230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16920e+04    6.01445e+04    4.08249e+04    3.53775e+03   -9.58399e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83686e+04    3.78372e+05    9.50390e+05   -5.81861e+04   -7.30625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08796e+04   -5.85981e+06    1.18377e+06   -4.67605e+06   -3.97476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.11288e+02    3.92782e+01    5.31154e-06

           Step           Time
       40620000    81240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17813e+04    5.98057e+04    4.12385e+04    3.58629e+03   -9.70758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82673e+04    3.78073e+05    9.49358e+05   -5.81803e+04   -7.31010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11452e+04   -5.86473e+06    1.18027e+06   -4.68446e+06   -3.97467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12314e+02   -2.11246e+02    1.86871e+01    5.44171e-06

           Step           Time
       40625000    81250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13293e+04    6.08496e+04    4.11790e+04    3.88471e+03   -9.70895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83136e+04    3.78611e+05    9.54397e+05   -5.82083e+04   -7.31024e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09264e+04   -5.85866e+06    1.18701e+06   -4.67165e+06   -3.97456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14098e+02   -2.11449e+02    1.27067e+02    5.34139e-06

           Step           Time
       40630000    81260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13368e+04    5.93816e+04    4.13206e+04    3.60968e+03   -9.53055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83562e+04    3.77665e+05    9.50199e+05   -5.81997e+04   -7.30666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12255e+04   -5.86129e+06    1.18385e+06   -4.67744e+06   -3.97460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.11386e+02    7.37142e+01    5.35016e-06

           Step           Time
       40635000    81270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15060e+04    6.01353e+04    4.12646e+04    3.75302e+03   -9.73161e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82580e+04    3.77598e+05    9.48258e+05   -5.81307e+04   -7.29975e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09778e+04   -5.85586e+06    1.18509e+06   -4.67077e+06   -3.97449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13590e+02   -2.10886e+02    3.64248e+01    5.41688e-06

           Step           Time
       40640000    81280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12199e+04    6.00909e+04    4.13263e+04    3.72531e+03   -9.67357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84330e+04    3.78356e+05    9.44487e+05   -5.81336e+04   -7.29984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09087e+04   -5.85911e+06    1.18573e+06   -4.67337e+06   -3.97440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13760e+02   -2.10907e+02    8.64425e+00    5.32568e-06

           Step           Time
       40645000    81290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16062e+04    5.97431e+04    4.12580e+04    3.69036e+03   -9.67600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84599e+04    3.78616e+05    9.45864e+05   -5.80916e+04   -7.30329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11192e+04   -5.86070e+06    1.18209e+06   -4.67861e+06   -3.97425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12796e+02   -2.10603e+02   -6.08187e+00    5.37845e-06

           Step           Time
       40650000    81300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14945e+04    6.05797e+04    4.11996e+04    3.57184e+03   -9.67177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83337e+04    3.78809e+05    9.47649e+05   -5.82454e+04   -7.30585e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09182e+04   -5.86121e+06    1.18438e+06   -4.67684e+06   -3.97416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.11718e+02    4.76151e+01    5.38335e-06

           Step           Time
       40655000    81310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15817e+04    5.98921e+04    4.07268e+04    3.57282e+03   -9.75213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81583e+04    3.78124e+05    9.49647e+05   -5.82162e+04   -7.30999e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07936e+04   -5.86547e+06    1.18015e+06   -4.68532e+06   -3.97414e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12283e+02   -2.11506e+02    1.42574e+01    5.35135e-06

           Step           Time
       40660000    81320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19905e+04    6.03182e+04    4.10568e+04    3.60223e+03   -9.52048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84161e+04    3.78516e+05    9.41853e+05   -5.81072e+04   -7.29570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13802e+04   -5.85619e+06    1.18100e+06   -4.67519e+06   -3.97404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12508e+02   -2.10716e+02   -6.38250e+01    5.39688e-06

           Step           Time
       40665000    81330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16857e+04    6.02746e+04    4.09956e+04    3.59856e+03   -9.62667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81723e+04    3.77814e+05    9.48733e+05   -5.81473e+04   -7.30634e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10394e+04   -5.86180e+06    1.18253e+06   -4.67927e+06   -3.97402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12912e+02   -2.11006e+02   -1.17293e+01    5.38835e-06

           Step           Time
       40670000    81340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14783e+04    5.99300e+04    4.10144e+04    3.70783e+03   -9.56348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80809e+04    3.79014e+05    9.45172e+05   -5.82091e+04   -7.30680e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10525e+04   -5.86512e+06    1.18218e+06   -4.68294e+06   -3.97386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12820e+02   -2.11454e+02   -3.79761e+01    5.39234e-06

           Step           Time
       40675000    81350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16476e+04    6.01679e+04    4.06813e+04    3.61302e+03   -9.57173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83252e+04    3.78812e+05    9.46462e+05   -5.81950e+04   -7.30630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13643e+04   -5.86299e+06    1.18415e+06   -4.67884e+06   -3.97374e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.11352e+02   -1.79161e+00    5.41036e-06

           Step           Time
       40680000    81360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14003e+04    5.97643e+04    4.10613e+04    3.55843e+03   -9.69208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83972e+04    3.78306e+05    9.50141e+05   -5.81761e+04   -7.31048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09422e+04   -5.86478e+06    1.18051e+06   -4.68426e+06   -3.97372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12378e+02   -2.11215e+02    2.88322e+01    5.43312e-06

           Step           Time
       40685000    81370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15940e+04    5.97942e+04    4.10084e+04    3.62321e+03   -9.38009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84803e+04    3.78443e+05    9.47060e+05   -5.81267e+04   -7.30113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13725e+04   -5.85726e+06    1.18122e+06   -4.67604e+06   -3.97365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12565e+02   -2.10857e+02    3.06334e+01    5.43606e-06

           Step           Time
       40690000    81380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15971e+04    6.06728e+04    4.10747e+04    3.47565e+03   -9.68009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81208e+04    3.78423e+05    9.49531e+05   -5.82000e+04   -7.30363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09337e+04   -5.85768e+06    1.18710e+06   -4.67058e+06   -3.97355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14121e+02   -2.11388e+02    6.59993e+01    5.35654e-06

           Step           Time
       40695000    81390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18045e+04    6.03966e+04    4.12235e+04    3.51768e+03   -9.79857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82041e+04    3.78001e+05    9.48606e+05   -5.81111e+04   -7.30675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09646e+04   -5.86195e+06    1.18603e+06   -4.67592e+06   -3.97350e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13838e+02   -2.10744e+02    1.92746e+01    5.37447e-06

           Step           Time
       40700000    81400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15101e+04    6.11133e+04    4.13060e+04    3.71809e+03   -9.62493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81023e+04    3.77873e+05    9.50363e+05   -5.80579e+04   -7.30820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12092e+04   -5.86069e+06    1.18718e+06   -4.67351e+06   -3.97339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14143e+02   -2.10359e+02    2.61954e+01    5.47048e-06

           Step           Time
       40705000    81410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14019e+04    5.95868e+04    4.08699e+04    3.67683e+03   -9.44099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83749e+04    3.78859e+05    9.52461e+05   -5.82081e+04   -7.31071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11713e+04   -5.86196e+06    1.18406e+06   -4.67790e+06   -3.97340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13316e+02   -2.11447e+02    1.03003e+02    5.47452e-06

           Step           Time
       40710000    81420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13201e+04    5.99652e+04    4.10885e+04    3.82962e+03   -9.62633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81230e+04    3.78775e+05    9.47710e+05   -5.81839e+04   -7.30980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11449e+04   -5.86565e+06    1.18274e+06   -4.68291e+06   -3.97328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.11271e+02    1.67834e+01    5.39982e-06

           Step           Time
       40715000    81430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13024e+04    6.02073e+04    4.12107e+04    3.79598e+03   -9.53003e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83212e+04    3.78522e+05    9.45945e+05   -5.81831e+04   -7.30223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11774e+04   -5.85946e+06    1.18484e+06   -4.67462e+06   -3.97323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13524e+02   -2.11266e+02    2.00919e+01    5.43532e-06

           Step           Time
       40720000    81440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15485e+04    6.07206e+04    4.09340e+04    3.55831e+03   -9.43071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82646e+04    3.78710e+05    9.49053e+05   -5.81967e+04   -7.30688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09350e+04   -5.86078e+06    1.18344e+06   -4.67734e+06   -3.97311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13152e+02   -2.11364e+02    6.49151e+01    5.48607e-06

           Step           Time
       40725000    81450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18936e+04    6.01584e+04    4.08682e+04    3.66270e+03   -9.54457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80718e+04    3.78498e+05    9.45541e+05   -5.81974e+04   -7.30221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08174e+04   -5.86044e+06    1.18402e+06   -4.67643e+06   -3.97300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13306e+02   -2.11369e+02   -3.74455e+01    5.37038e-06

           Step           Time
       40730000    81460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16841e+04    5.99913e+04    4.13066e+04    3.49120e+03   -9.50183e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79900e+04    3.78588e+05    9.47744e+05   -5.82069e+04   -7.30538e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13029e+04   -5.86100e+06    1.18429e+06   -4.67671e+06   -3.97299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13377e+02   -2.11439e+02   -1.52292e+01    5.41743e-06

           Step           Time
       40735000    81470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15622e+04    6.04418e+04    4.11121e+04    3.72023e+03   -9.40880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82198e+04    3.78747e+05    9.44461e+05   -5.81498e+04   -7.29670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09017e+04   -5.85509e+06    1.18167e+06   -4.67342e+06   -3.97284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12685e+02   -2.11024e+02   -1.20448e+00    5.43244e-06

           Step           Time
       40740000    81480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16925e+04    5.97206e+04    4.12052e+04    3.47716e+03   -9.36444e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80625e+04    3.78880e+05    9.49810e+05   -5.81194e+04   -7.30899e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11272e+04   -5.86250e+06    1.18309e+06   -4.67941e+06   -3.97281e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.10804e+02   -1.01208e-01    5.47090e-06

Writing checkpoint, step 40742900 at Thu Sep 12 13:50:34 2024


           Step           Time
       40745000    81490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16227e+04    6.01375e+04    4.10384e+04    3.76042e+03   -9.44324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82584e+04    3.78918e+05    9.48575e+05   -5.80928e+04   -7.30530e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09963e+04   -5.85952e+06    1.18533e+06   -4.67419e+06   -3.97271e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13654e+02   -2.10612e+02    1.71287e+01    5.36290e-06

           Step           Time
       40750000    81500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14530e+04    6.08851e+04    4.09996e+04    3.64319e+03   -9.70817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81887e+04    3.78490e+05    9.49151e+05   -5.82310e+04   -7.30919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10485e+04   -5.86327e+06    1.18558e+06   -4.67770e+06   -3.97260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13719e+02   -2.11613e+02    3.08430e+01    5.47050e-06

           Step           Time
       40755000    81510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14717e+04    6.04149e+04    4.09153e+04    3.69775e+03   -9.67131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81395e+04    3.77972e+05    9.50028e+05   -5.81251e+04   -7.31169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11109e+04   -5.86573e+06    1.17983e+06   -4.68591e+06   -3.97243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12197e+02   -2.10845e+02    1.54755e+00    5.44414e-06

           Step           Time
       40760000    81520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16677e+04    6.01803e+04    4.11282e+04    3.66853e+03   -9.58672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82530e+04    3.77355e+05    9.43620e+05   -5.81558e+04   -7.30331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10011e+04   -5.86418e+06    1.18300e+06   -4.68118e+06   -3.97255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.11068e+02   -3.75356e+01    5.42194e-06

           Step           Time
       40765000    81530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17228e+04    6.02573e+04    4.14675e+04    3.58131e+03   -9.58888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81020e+04    3.77624e+05    9.51584e+05   -5.81718e+04   -7.30926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11015e+04   -5.86158e+06    1.18276e+06   -4.67882e+06   -3.97237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12974e+02   -2.11184e+02    3.15271e+01    5.37162e-06

           Step           Time
       40770000    81540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12670e+04    5.98692e+04    4.15437e+04    3.65506e+03   -9.66382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83427e+04    3.78098e+05    9.47152e+05   -5.82298e+04   -7.30722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10689e+04   -5.86412e+06    1.18227e+06   -4.68184e+06   -3.97231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12844e+02   -2.11605e+02    2.10698e+01    5.33509e-06

           Step           Time
       40775000    81550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19468e+04    5.98642e+04    4.13371e+04    3.68271e+03   -9.60565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82595e+04    3.78058e+05    9.47160e+05   -5.81725e+04   -7.30134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08354e+04   -5.85797e+06    1.18449e+06   -4.67348e+06   -3.97227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13430e+02   -2.11189e+02    5.58095e-01    5.43921e-06

           Step           Time
       40780000    81560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13639e+04    6.00218e+04    4.14365e+04    3.67634e+03   -9.73441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82043e+04    3.78305e+05    9.46460e+05   -5.81199e+04   -7.30498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09185e+04   -5.86244e+06    1.18159e+06   -4.68085e+06   -3.97220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12665e+02   -2.10807e+02   -2.10587e+01    5.33921e-06

           Step           Time
       40785000    81570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14440e+04    5.94684e+04    4.12633e+04    3.67484e+03   -9.51830e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81856e+04    3.78553e+05    9.50219e+05   -5.81907e+04   -7.31134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11645e+04   -5.86507e+06    1.18251e+06   -4.68257e+06   -3.97212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.11321e+02    2.65261e+01    5.42034e-06

           Step           Time
       40790000    81580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17061e+04    6.03250e+04    4.10212e+04    3.82300e+03   -9.59085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81104e+04    3.78863e+05    9.47464e+05   -5.81955e+04   -7.30477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13806e+04   -5.85986e+06    1.18371e+06   -4.67615e+06   -3.97198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13224e+02   -2.11356e+02    1.37732e+01    5.41525e-06

           Step           Time
       40795000    81590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16952e+04    6.08567e+04    4.07092e+04    3.61338e+03   -9.62321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82986e+04    3.78188e+05    9.45167e+05   -5.81202e+04   -7.30308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10279e+04   -5.86127e+06    1.18474e+06   -4.67653e+06   -3.97194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13496e+02   -2.10810e+02   -1.23265e+01    5.43634e-06

           Step           Time
       40800000    81600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15843e+04    6.08312e+04    4.08445e+04    3.83159e+03   -9.57094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80005e+04    3.77776e+05    9.46230e+05   -5.80599e+04   -7.30384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13768e+04   -5.86099e+06    1.18340e+06   -4.67759e+06   -3.97183e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.10373e+02   -8.04100e+01    5.43056e-06

           Step           Time
       40805000    81610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16253e+04    6.00955e+04    4.11273e+04    3.68302e+03   -9.46823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81620e+04    3.78280e+05    9.44291e+05   -5.81466e+04   -7.29905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10770e+04   -5.85832e+06    1.17942e+06   -4.67890e+06   -3.97175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12090e+02   -2.11001e+02   -3.71912e+01    5.33493e-06

           Step           Time
       40810000    81620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16297e+04    6.05938e+04    4.13681e+04    3.69739e+03   -9.54926e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83566e+04    3.78303e+05    9.45867e+05   -5.81267e+04   -7.30022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10374e+04   -5.85704e+06    1.18245e+06   -4.67459e+06   -3.97164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12892e+02   -2.10857e+02   -2.03876e-01    5.39303e-06

           Step           Time
       40815000    81630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18345e+04    5.93226e+04    4.10755e+04    3.79431e+03   -9.42866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83362e+04    3.78087e+05    9.43242e+05   -5.81542e+04   -7.29963e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07650e+04   -5.86076e+06    1.18146e+06   -4.67930e+06   -3.97168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12629e+02   -2.11056e+02   -5.51226e+01    5.50803e-06

           Step           Time
       40820000    81640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17451e+04    6.02488e+04    4.12516e+04    3.75773e+03   -9.47615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84669e+04    3.77621e+05    9.47912e+05   -5.81075e+04   -7.30249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10868e+04   -5.85798e+06    1.18337e+06   -4.67461e+06   -3.97152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13135e+02   -2.10718e+02    4.02785e+01    5.45922e-06

           Step           Time
       40825000    81650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12951e+04    5.96126e+04    4.10586e+04    3.60242e+03   -9.60528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85552e+04    3.78499e+05    9.44892e+05   -5.81486e+04   -7.30352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08721e+04   -5.86289e+06    1.18319e+06   -4.67970e+06   -3.97144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13086e+02   -2.11015e+02    1.87923e+01    5.46110e-06

           Step           Time
       40830000    81660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16142e+04    6.14499e+04    4.11157e+04    3.70894e+03   -9.39640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81902e+04    3.78050e+05    9.48524e+05   -5.81145e+04   -7.30473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10999e+04   -5.85849e+06    1.18514e+06   -4.67336e+06   -3.97132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13602e+02   -2.10768e+02    1.92620e+01    5.39377e-06

           Step           Time
       40835000    81670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14590e+04    5.97447e+04    4.13037e+04    3.71176e+03   -9.57312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84419e+04    3.78734e+05    9.54594e+05   -5.80846e+04   -7.31477e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11084e+04   -5.86333e+06    1.18142e+06   -4.68191e+06   -3.97126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.10552e+02    8.28101e+01    5.45671e-06

           Step           Time
       40840000    81680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17969e+04    6.01382e+04    4.13920e+04    3.66738e+03   -9.60272e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82765e+04    3.77853e+05    9.48049e+05   -5.81578e+04   -7.30521e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13738e+04   -5.86042e+06    1.18387e+06   -4.67655e+06   -3.97121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13267e+02   -2.11082e+02    1.96534e+01    5.38848e-06

           Step           Time
       40845000    81690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14468e+04    5.97161e+04    4.10651e+04    3.72613e+03   -9.64313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81914e+04    3.78255e+05    9.48902e+05   -5.81560e+04   -7.30868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11872e+04   -5.86399e+06    1.18353e+06   -4.68046e+06   -3.97111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.11069e+02    2.12222e+01    5.42028e-06

           Step           Time
       40850000    81700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14726e+04    6.02779e+04    4.09388e+04    3.62968e+03   -9.52880e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82299e+04    3.78094e+05    9.47634e+05   -5.80930e+04   -7.30533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12911e+04   -5.86139e+06    1.18018e+06   -4.68120e+06   -3.97104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12292e+02   -2.10613e+02   -3.98170e+01    5.50714e-06

           Step           Time
       40855000    81710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19541e+04    6.05604e+04    4.14738e+04    3.49545e+03   -9.66537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83823e+04    3.78264e+05    9.46319e+05   -5.81215e+04   -7.30319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11415e+04   -5.85939e+06    1.18309e+06   -4.67630e+06   -3.97096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.10819e+02    8.88360e+00    5.43596e-06

           Step           Time
       40860000    81720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15804e+04    6.03199e+04    4.10179e+04    3.58233e+03   -9.59773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82937e+04    3.78107e+05    9.47168e+05   -5.81715e+04   -7.30353e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11004e+04   -5.86013e+06    1.18015e+06   -4.67998e+06   -3.97090e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12282e+02   -2.11181e+02    1.24569e+01    5.43580e-06

           Step           Time
       40865000    81730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14249e+04    6.02724e+04    4.08459e+04    3.58802e+03   -9.70839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82565e+04    3.77714e+05    9.46824e+05   -5.81279e+04   -7.30491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11916e+04   -5.86263e+06    1.18576e+06   -4.67687e+06   -3.97093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13768e+02   -2.10866e+02   -1.34076e+01    5.53977e-06

           Step           Time
       40870000    81740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19967e+04    6.02281e+04    4.12440e+04    3.67513e+03   -9.66787e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83098e+04    3.76747e+05    9.50882e+05   -5.81584e+04   -7.30535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12860e+04   -5.85881e+06    1.18450e+06   -4.67431e+06   -3.97074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13433e+02   -2.11087e+02    4.32375e+01    5.49962e-06

           Step           Time
       40875000    81750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18622e+04    5.97455e+04    4.08576e+04    3.63167e+03   -9.66332e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81735e+04    3.76831e+05    9.45897e+05   -5.81404e+04   -7.30234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09122e+04   -5.86223e+06    1.18545e+06   -4.67678e+06   -3.97078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13685e+02   -2.10956e+02   -2.01918e+01    5.40160e-06

           Step           Time
       40880000    81760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22565e+04    6.04814e+04    4.10893e+04    3.55030e+03   -9.86751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80436e+04    3.76833e+05    9.47115e+05   -5.81419e+04   -7.30078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10349e+04   -5.85838e+06    1.18325e+06   -4.67514e+06   -3.97061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13103e+02   -2.10967e+02   -5.66319e+00    5.44270e-06

           Step           Time
       40885000    81770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15559e+04    6.04803e+04    4.09665e+04    3.73188e+03   -9.62225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82672e+04    3.77690e+05    9.50202e+05   -5.81323e+04   -7.30970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10646e+04   -5.86349e+06    1.18215e+06   -4.68135e+06   -3.97048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12811e+02   -2.10897e+02    2.93778e+01    5.41958e-06

           Step           Time
       40890000    81780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19531e+04    6.02452e+04    4.13222e+04    3.59906e+03   -9.54230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83061e+04    3.77651e+05    9.48491e+05   -5.82108e+04   -7.31072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11314e+04   -5.86577e+06    1.18625e+06   -4.67953e+06   -3.97037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13896e+02   -2.11466e+02    9.33572e+00    5.37267e-06

           Step           Time
       40895000    81790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15985e+04    5.98046e+04    4.15213e+04    3.68647e+03   -9.58190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82470e+04    3.77867e+05    9.48684e+05   -5.81333e+04   -7.30988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14902e+04   -5.86469e+06    1.18263e+06   -4.68206e+06   -3.97034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.10905e+02   -1.13344e+01    5.39892e-06

           Step           Time
       40900000    81800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13366e+04    6.00308e+04    4.09923e+04    3.58184e+03   -9.47400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84989e+04    3.77590e+05    9.43936e+05   -5.80470e+04   -7.30044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13486e+04   -5.86064e+06    1.18318e+06   -4.67747e+06   -3.97034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.10280e+02   -5.68903e+01    5.54594e-06

           Step           Time
       40905000    81810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16185e+04    6.09629e+04    4.09925e+04    3.74296e+03   -9.66030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81106e+04    3.77471e+05    9.45498e+05   -5.81494e+04   -7.29970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12472e+04   -5.85786e+06    1.18106e+06   -4.67680e+06   -3.97014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12524e+02   -2.11021e+02   -2.29752e+01    5.51020e-06

           Step           Time
       40910000    81820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19818e+04    6.02372e+04    4.10298e+04    3.75903e+03   -9.55763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80847e+04    3.78199e+05    9.43661e+05   -5.80709e+04   -7.29427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09490e+04   -5.85400e+06    1.18316e+06   -4.67084e+06   -3.97019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13080e+02   -2.10453e+02   -4.35304e+01    5.46669e-06

Writing checkpoint, step 40911300 at Thu Sep 12 14:05:34 2024


           Step           Time
       40915000    81830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14619e+04    6.01423e+04    4.09226e+04    3.50276e+03   -9.50314e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83356e+04    3.76812e+05    9.49666e+05   -5.82168e+04   -7.31199e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09025e+04   -5.86797e+06    1.17984e+06   -4.68813e+06   -3.96999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12200e+02   -2.11510e+02    3.26998e+01    5.41766e-06

           Step           Time
       40920000    81840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16724e+04    6.01492e+04    4.11081e+04    3.64999e+03   -9.43337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82662e+04    3.77774e+05    9.45536e+05   -5.81025e+04   -7.30308e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10387e+04   -5.86142e+06    1.18333e+06   -4.67810e+06   -3.96995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.10682e+02   -3.91671e+01    5.37083e-06

           Step           Time
       40925000    81850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17039e+04    6.01812e+04    4.13154e+04    3.52837e+03   -9.66704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82809e+04    3.78164e+05    9.50301e+05   -5.81182e+04   -7.31151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08998e+04   -5.86492e+06    1.18136e+06   -4.68356e+06   -3.96981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12603e+02   -2.10796e+02    3.82010e+01    5.44882e-06

           Step           Time
       40930000    81860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20622e+04    6.06484e+04    4.10113e+04    3.65558e+03   -9.55168e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80826e+04    3.78210e+05    9.47904e+05   -5.81693e+04   -7.30567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12597e+04   -5.86056e+06    1.18366e+06   -4.67690e+06   -3.96983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13211e+02   -2.11166e+02    1.20929e+01    5.45675e-06

           Step           Time
       40935000    81870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20283e+04    6.08771e+04    4.12081e+04    3.76669e+03   -9.72599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80801e+04    3.78852e+05    9.44555e+05   -5.81127e+04   -7.30321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12587e+04   -5.86043e+06    1.18510e+06   -4.67532e+06   -3.96964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13593e+02   -2.10755e+02   -3.11290e+01    5.38392e-06

           Step           Time
       40940000    81880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12726e+04    6.01712e+04    4.12183e+04    3.56155e+03   -9.49074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81578e+04    3.78229e+05    9.49466e+05   -5.82061e+04   -7.30669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13527e+04   -5.86096e+06    1.18044e+06   -4.68052e+06   -3.96962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12360e+02   -2.11433e+02    6.42641e+00    5.42776e-06

           Step           Time
       40945000    81890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17908e+04    5.99623e+04    4.13696e+04    3.66501e+03   -9.65173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85199e+04    3.77370e+05    9.48313e+05   -5.81002e+04   -7.30713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12183e+04   -5.86267e+06    1.18426e+06   -4.67841e+06   -3.96961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13370e+02   -2.10665e+02    1.19548e+01    5.44356e-06

           Step           Time
       40950000    81900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13771e+04    6.03363e+04    4.10534e+04    3.81921e+03   -9.61076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82861e+04    3.77607e+05    9.47695e+05   -5.81650e+04   -7.30568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09147e+04   -5.86236e+06    1.18251e+06   -4.67985e+06   -3.96942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12908e+02   -2.11135e+02   -2.80870e+00    5.45317e-06

           Step           Time
       40955000    81910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17474e+04    6.02322e+04    4.13077e+04    3.74110e+03   -9.82875e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82485e+04    3.77282e+05    9.51537e+05   -5.81999e+04   -7.31302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09957e+04   -5.86596e+06    1.18111e+06   -4.68485e+06   -3.96944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12537e+02   -2.11387e+02    2.76481e+01    5.52059e-06

           Step           Time
       40960000    81920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17307e+04    6.06127e+04    4.13556e+04    3.57749e+03   -9.41854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80778e+04    3.77227e+05    9.49554e+05   -5.81542e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10218e+04   -5.85977e+06    1.18783e+06   -4.67194e+06   -3.96942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14315e+02   -2.11056e+02    1.63115e+01    5.46413e-06

           Step           Time
       40965000    81930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20342e+04    6.04169e+04    4.08465e+04    3.70359e+03   -9.62993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82829e+04    3.77114e+05    9.45898e+05   -5.82179e+04   -7.30005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05138e+04   -5.85909e+06    1.18083e+06   -4.67826e+06   -3.96922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12462e+02   -2.11518e+02    1.10872e+01    5.47272e-06

           Step           Time
       40970000    81940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18537e+04    6.03981e+04    4.12493e+04    3.65895e+03   -9.37637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84549e+04    3.77758e+05    9.50371e+05   -5.81192e+04   -7.30728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09127e+04   -5.86012e+06    1.18547e+06   -4.67465e+06   -3.96916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13689e+02   -2.10802e+02    3.72493e+01    5.44217e-06

           Step           Time
       40975000    81950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16580e+04    6.02406e+04    4.14038e+04    3.76502e+03   -9.50291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82036e+04    3.78273e+05    9.45426e+05   -5.81379e+04   -7.30693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10825e+04   -5.86452e+06    1.18211e+06   -4.68242e+06   -3.96903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12800e+02   -2.10938e+02   -6.14095e+01    5.38503e-06

           Step           Time
       40980000    81960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13242e+04    6.01762e+04    4.08676e+04    3.80571e+03   -9.42714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83481e+04    3.78117e+05    9.47323e+05   -5.81368e+04   -7.30598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10972e+04   -5.86248e+06    1.18385e+06   -4.67863e+06   -3.96891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.10930e+02    5.96436e+00    5.46110e-06

           Step           Time
       40985000    81970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18531e+04    5.96977e+04    4.10644e+04    3.74369e+03   -9.44296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81285e+04    3.77544e+05    9.46358e+05   -5.80984e+04   -7.30726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10509e+04   -5.86536e+06    1.18127e+06   -4.68409e+06   -3.96889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12579e+02   -2.10652e+02   -6.82504e+01    5.42132e-06

           Step           Time
       40990000    81980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19703e+04    6.01778e+04    4.10782e+04    3.74477e+03   -9.64908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82831e+04    3.77947e+05    9.48251e+05   -5.81454e+04   -7.30182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09251e+04   -5.85724e+06    1.18563e+06   -4.67161e+06   -3.96882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13733e+02   -2.10993e+02    3.35552e+01    5.43427e-06

           Step           Time
       40995000    81990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14283e+04    5.94092e+04    4.12311e+04    3.66530e+03   -9.73497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82180e+04    3.78743e+05    9.50512e+05   -5.81452e+04   -7.31430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10649e+04   -5.86791e+06    1.18024e+06   -4.68766e+06   -3.96874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12307e+02   -2.10991e+02   -5.20648e+00    5.43401e-06

           Step           Time
       41000000    82000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20206e+04    5.96577e+04    4.10839e+04    3.80724e+03   -9.67035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80983e+04    3.77873e+05    9.52084e+05   -5.81032e+04   -7.31512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09257e+04   -5.86735e+06    1.18403e+06   -4.68332e+06   -3.96861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13309e+02   -2.10686e+02   -9.31290e-01    5.37860e-06

           Step           Time
       41005000    82010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16706e+04    6.01727e+04    4.11249e+04    3.61751e+03   -9.60560e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79867e+04    3.77243e+05    9.47488e+05   -5.81505e+04   -7.30764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09782e+04   -5.86512e+06    1.18134e+06   -4.68378e+06   -3.96858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12598e+02   -2.11029e+02   -4.39961e+01    5.51866e-06

           Step           Time
       41010000    82020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18738e+04    5.92610e+04    4.09670e+04    3.74013e+03   -9.47626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82212e+04    3.77257e+05    9.50816e+05   -5.81590e+04   -7.31079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12757e+04   -5.86502e+06    1.18381e+06   -4.68120e+06   -3.96851e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.11091e+02    1.03907e+01    5.49353e-06

           Step           Time
       41015000    82030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14185e+04    6.05701e+04    4.14905e+04    3.74125e+03   -9.43802e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82316e+04    3.77422e+05    9.46201e+05   -5.81293e+04   -7.30025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09397e+04   -5.85780e+06    1.18169e+06   -4.67611e+06   -3.96836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12691e+02   -2.10876e+02   -3.16772e+00    5.46040e-06

           Step           Time
       41020000    82040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14281e+04    6.08056e+04    4.11919e+04    3.62968e+03   -9.62866e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85031e+04    3.77946e+05    9.52022e+05   -5.81976e+04   -7.30868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11148e+04   -5.85987e+06    1.18045e+06   -4.67941e+06   -3.96823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12363e+02   -2.11371e+02    8.65781e+01    5.43824e-06

           Step           Time
       41025000    82050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18500e+04    6.05881e+04    4.11231e+04    3.73842e+03   -9.69070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83661e+04    3.78004e+05    9.50779e+05   -5.81332e+04   -7.30484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12848e+04   -5.85693e+06    1.18389e+06   -4.67304e+06   -3.96824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13272e+02   -2.10904e+02    5.98503e+01    5.51726e-06

           Step           Time
       41030000    82060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11122e+04    5.99128e+04    4.08391e+04    3.72883e+03   -9.53338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81858e+04    3.78180e+05    9.44984e+05   -5.81632e+04   -7.30416e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11309e+04   -5.86378e+06    1.18197e+06   -4.68181e+06   -3.96820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12764e+02   -2.11122e+02   -2.10691e+01    5.34964e-06

           Step           Time
       41035000    82070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22885e+04    6.09184e+04    4.09545e+04    3.71461e+03   -9.54220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79152e+04    3.77576e+05    9.43393e+05   -5.81043e+04   -7.29912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14105e+04   -5.85860e+06    1.18257e+06   -4.67602e+06   -3.96800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12924e+02   -2.10695e+02   -9.22158e+01    5.41795e-06

           Step           Time
       41040000    82080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16017e+04    5.97169e+04    4.12237e+04    3.75126e+03   -9.65261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81919e+04    3.77697e+05    9.44457e+05   -5.82164e+04   -7.30176e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07964e+04   -5.86219e+06    1.18411e+06   -4.67808e+06   -3.96809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13331e+02   -2.11508e+02   -2.79689e+01    5.44666e-06

           Step           Time
       41045000    82090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15753e+04    6.00471e+04    4.12848e+04    3.77765e+03   -9.56189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80603e+04    3.78229e+05    9.46054e+05   -5.81959e+04   -7.30288e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08914e+04   -5.86072e+06    1.18691e+06   -4.67381e+06   -3.96797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14072e+02   -2.11358e+02    1.46163e+01    5.34252e-06

           Step           Time
       41050000    82100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15999e+04    6.05928e+04    4.12211e+04    3.59188e+03   -9.48598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83947e+04    3.77589e+05    9.46443e+05   -5.81347e+04   -7.30045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15327e+04   -5.85711e+06    1.18333e+06   -4.67378e+06   -3.96784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.10915e+02    1.27339e+01    5.43901e-06

           Step           Time
       41055000    82110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14714e+04    6.03103e+04    4.07910e+04    3.85418e+03   -9.55461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83196e+04    3.77379e+05    9.44683e+05   -5.81878e+04   -7.30175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10609e+04   -5.86162e+06    1.18507e+06   -4.67655e+06   -3.96783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13584e+02   -2.11300e+02   -1.27688e+01    5.41444e-06

           Step           Time
       41060000    82120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16495e+04    6.04733e+04    4.14462e+04    3.56458e+03   -9.80699e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83136e+04    3.76850e+05    9.46217e+05   -5.81688e+04   -7.30576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11451e+04   -5.86408e+06    1.18083e+06   -4.68325e+06   -3.96773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12462e+02   -2.11162e+02   -3.91093e+01    5.48075e-06

           Step           Time
       41065000    82130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18400e+04    6.06597e+04    4.10297e+04    3.67813e+03   -9.65357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81988e+04    3.77544e+05    9.43905e+05   -5.82008e+04   -7.29921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12875e+04   -5.85892e+06    1.18266e+06   -4.67626e+06   -3.96762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12947e+02   -2.11394e+02   -1.37825e+01    5.47988e-06

           Step           Time
       41070000    82140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12798e+04    6.11354e+04    4.10548e+04    3.59595e+03   -9.56993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84244e+04    3.76752e+05    9.50639e+05   -5.82207e+04   -7.31087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11516e+04   -5.86463e+06    1.18530e+06   -4.67933e+06   -3.96755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13644e+02   -2.11539e+02    4.04604e+01    5.43012e-06

           Step           Time
       41075000    82150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18552e+04    5.95239e+04    4.13396e+04    3.80218e+03   -9.57182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82545e+04    3.77402e+05    9.47562e+05   -5.80959e+04   -7.30520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12721e+04   -5.86185e+06    1.18624e+06   -4.67562e+06   -3.96748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13893e+02   -2.10634e+02   -2.15838e+00    5.37722e-06

Writing checkpoint, step 41079800 at Thu Sep 12 14:20:34 2024


           Step           Time
       41080000    82160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15245e+04    6.07871e+04    4.11663e+04    3.68295e+03   -9.64149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83459e+04    3.77105e+05    9.49782e+05   -5.81323e+04   -7.30694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08891e+04   -5.86143e+06    1.18340e+06   -4.67803e+06   -3.96736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13142e+02   -2.10898e+02    3.07546e+01    5.43531e-06

           Step           Time
       41085000    82170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18087e+04    6.08260e+04    4.12191e+04    3.74711e+03   -9.47582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82720e+04    3.77282e+05    9.49285e+05   -5.81699e+04   -7.30865e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11528e+04   -5.86270e+06    1.18379e+06   -4.67891e+06   -3.96720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13247e+02   -2.11170e+02    9.45328e+00    5.40763e-06

           Step           Time
       41090000    82180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17177e+04    5.96034e+04    4.11110e+04    3.60288e+03   -9.63539e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83672e+04    3.77544e+05    9.50833e+05   -5.82354e+04   -7.31449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07897e+04   -5.86879e+06    1.18141e+06   -4.68738e+06   -3.96726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12616e+02   -2.11645e+02    4.39142e+01    5.45958e-06

           Step           Time
       41095000    82190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20556e+04    5.91780e+04    4.08809e+04    3.66497e+03   -9.68374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83736e+04    3.77950e+05    9.48462e+05   -5.81180e+04   -7.30702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10422e+04   -5.86321e+06    1.18241e+06   -4.68080e+06   -3.96709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12881e+02   -2.10794e+02   -3.65029e+01    5.48210e-06

           Step           Time
       41100000    82200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12269e+04    5.99283e+04    4.11687e+04    3.69143e+03   -9.52867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83182e+04    3.77916e+05    9.50353e+05   -5.81839e+04   -7.30651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08889e+04   -5.86073e+06    1.18348e+06   -4.67725e+06   -3.96698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.11271e+02    8.26806e+01    5.54270e-06

           Step           Time
       41105000    82210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14236e+04    6.03535e+04    4.11567e+04    3.58960e+03   -9.64367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81475e+04    3.78428e+05    9.50224e+05   -5.81175e+04   -7.30803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10119e+04   -5.86145e+06    1.18152e+06   -4.67993e+06   -3.96688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12645e+02   -2.10790e+02   -2.36102e+01    5.42332e-06

           Step           Time
       41110000    82220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17229e+04    6.03008e+04    4.10041e+04    3.73632e+03   -9.54615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82082e+04    3.77488e+05    9.45784e+05   -5.81646e+04   -7.30186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11621e+04   -5.86016e+06    1.18410e+06   -4.67607e+06   -3.96674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13327e+02   -2.11132e+02   -1.52499e+01    5.42340e-06

           Step           Time
       41115000    82230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15276e+04    6.03735e+04    4.12457e+04    3.63138e+03   -9.66261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82949e+04    3.77227e+05    9.52027e+05   -5.82416e+04   -7.31164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13712e+04   -5.86384e+06    1.18193e+06   -4.68191e+06   -3.96670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12755e+02   -2.11690e+02    4.95448e+01    5.44351e-06

           Step           Time
       41120000    82240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13719e+04    6.02552e+04    4.09251e+04    3.82199e+03   -9.35795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82243e+04    3.76911e+05    9.48448e+05   -5.80757e+04   -7.30803e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11951e+04   -5.86431e+06    1.18265e+06   -4.68166e+06   -3.96669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12945e+02   -2.10488e+02   -1.48610e+01    5.36048e-06

           Step           Time
       41125000    82250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18355e+04    6.02388e+04    4.10535e+04    3.73237e+03   -9.47582e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82955e+04    3.77658e+05    9.46278e+05   -5.81658e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14112e+04   -5.85975e+06    1.18123e+06   -4.67852e+06   -3.96655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12569e+02   -2.11140e+02   -1.75278e+01    5.36318e-06

           Step           Time
       41130000    82260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13674e+04    6.08414e+04    4.08920e+04    3.70183e+03   -9.54450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82583e+04    3.78229e+05    9.52607e+05   -5.82621e+04   -7.31281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08084e+04   -5.86392e+06    1.18633e+06   -4.67758e+06   -3.96643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13918e+02   -2.11839e+02    9.45791e+01    5.38047e-06

           Step           Time
       41135000    82270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17804e+04    6.00736e+04    4.10229e+04    3.66950e+03   -9.82228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83668e+04    3.77696e+05    9.50391e+05   -5.82101e+04   -7.30867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10853e+04   -5.86262e+06    1.18764e+06   -4.67498e+06   -3.96640e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14264e+02   -2.11462e+02    3.88339e+01    5.39586e-06

           Step           Time
       41140000    82280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14849e+04    5.94793e+04    4.11278e+04    3.65130e+03   -9.55619e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81438e+04    3.77390e+05    9.49260e+05   -5.81924e+04   -7.31180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11384e+04   -5.86788e+06    1.18483e+06   -4.68304e+06   -3.96633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13522e+02   -2.11333e+02    2.19379e+01    5.42930e-06

           Step           Time
       41145000    82290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18022e+04    6.01529e+04    4.12287e+04    3.76701e+03   -9.59570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79640e+04    3.78124e+05    9.47871e+05   -5.81326e+04   -7.30372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07664e+04   -5.85977e+06    1.18602e+06   -4.67375e+06   -3.96619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13836e+02   -2.10900e+02   -1.69837e+01    5.47439e-06

           Step           Time
       41150000    82300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11271e+04    6.01789e+04    4.13731e+04    3.80410e+03   -9.43978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83736e+04    3.77443e+05    9.46365e+05   -5.81711e+04   -7.30226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11456e+04   -5.86006e+06    1.18377e+06   -4.67629e+06   -3.96607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.11179e+02    1.36003e+01    5.36347e-06

           Step           Time
       41155000    82310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18217e+04    5.97475e+04    4.11326e+04    3.72851e+03   -9.76991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82778e+04    3.77676e+05    9.50179e+05   -5.81763e+04   -7.30894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11728e+04   -5.86316e+06    1.18150e+06   -4.68165e+06   -3.96592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12640e+02   -2.11217e+02    1.31315e+01    5.35587e-06

           Step           Time
       41160000    82320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13785e+04    6.03590e+04    4.10611e+04    3.67340e+03   -9.74274e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81193e+04    3.77110e+05    9.50566e+05   -5.81293e+04   -7.31355e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07294e+04   -5.86843e+06    1.18213e+06   -4.68630e+06   -3.96592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.10876e+02   -1.64380e+01    5.47462e-06

           Step           Time
       41165000    82330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17269e+04    6.10319e+04    4.09625e+04    3.66713e+03   -9.60854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82057e+04    3.78394e+05    9.45467e+05   -5.81052e+04   -7.30022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12150e+04   -5.85726e+06    1.18432e+06   -4.67294e+06   -3.96582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13385e+02   -2.10701e+02   -2.39861e+01    5.41034e-06

           Step           Time
       41170000    82340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12856e+04    5.95612e+04    4.11887e+04    3.59505e+03   -9.63611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85346e+04    3.78199e+05    9.50401e+05   -5.81456e+04   -7.31189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12739e+04   -5.86564e+06    1.18210e+06   -4.68354e+06   -3.96570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.10994e+02    5.59883e+01    5.44388e-06

           Step           Time
       41175000    82350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20543e+04    5.98818e+04    4.11313e+04    3.76993e+03   -9.76685e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84802e+04    3.77537e+05    9.50260e+05   -5.80973e+04   -7.30610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12264e+04   -5.85963e+06    1.18588e+06   -4.67375e+06   -3.96554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13799e+02   -2.10644e+02    4.17724e+01    5.39919e-06

           Step           Time
       41180000    82360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18126e+04    6.04407e+04    4.11375e+04    3.67097e+03   -9.57655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82524e+04    3.77200e+05    9.47070e+05   -5.81482e+04   -7.30058e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10669e+04   -5.85766e+06    1.18410e+06   -4.67356e+06   -3.96551e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13328e+02   -2.11013e+02    2.03472e+01    5.43835e-06

           Step           Time
       41185000    82370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14031e+04    5.98787e+04    4.13060e+04    3.59782e+03   -9.55268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81948e+04    3.77877e+05    9.52095e+05   -5.81718e+04   -7.30932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11769e+04   -5.86152e+06    1.18284e+06   -4.67867e+06   -3.96548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12996e+02   -2.11184e+02    8.88936e+01    5.38931e-06

           Step           Time
       41190000    82380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14345e+04    5.99591e+04    4.13230e+04    3.68469e+03   -9.59739e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84083e+04    3.78479e+05    9.44044e+05   -5.81296e+04   -7.29750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07993e+04   -5.85710e+06    1.18227e+06   -4.67483e+06   -3.96538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12843e+02   -2.10878e+02    1.38961e+00    5.39209e-06

           Step           Time
       41195000    82390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18982e+04    5.99190e+04    4.12838e+04    3.68437e+03   -9.42581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82252e+04    3.77339e+05    9.46094e+05   -5.81237e+04   -7.30373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10064e+04   -5.86183e+06    1.18244e+06   -4.67939e+06   -3.96534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12889e+02   -2.10835e+02   -4.77909e+01    5.40755e-06

           Step           Time
       41200000    82400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13458e+04    5.95488e+04    4.09069e+04    3.66469e+03   -9.61176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82468e+04    3.78703e+05    9.48068e+05   -5.81729e+04   -7.30959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12844e+04   -5.86560e+06    1.18383e+06   -4.68177e+06   -3.96533e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13257e+02   -2.11192e+02   -7.62597e+00    5.40859e-06

           Step           Time
       41205000    82410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14028e+04    6.07818e+04    4.09744e+04    3.65421e+03   -9.67050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83976e+04    3.77990e+05    9.47531e+05   -5.81027e+04   -7.29859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11567e+04   -5.85448e+06    1.18321e+06   -4.67127e+06   -3.96516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.10683e+02    6.41098e+01    5.46854e-06

           Step           Time
       41210000    82420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12838e+04    6.02255e+04    4.08646e+04    3.81079e+03   -9.39633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80354e+04    3.78305e+05    9.49356e+05   -5.81759e+04   -7.30911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11514e+04   -5.86365e+06    1.18148e+06   -4.68217e+06   -3.96514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12635e+02   -2.11213e+02    2.06099e+01    5.34076e-06

           Step           Time
       41215000    82430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18148e+04    6.03394e+04    4.14147e+04    3.59485e+03   -9.71929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81598e+04    3.77793e+05    9.46254e+05   -5.80988e+04   -7.29761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12263e+04   -5.85483e+06    1.18774e+06   -4.66709e+06   -3.96517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14291e+02   -2.10655e+02    2.72010e+01    5.45638e-06

           Step           Time
       41220000    82440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15354e+04    5.96449e+04    4.11552e+04    3.63988e+03   -9.77016e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80389e+04    3.78464e+05    9.45241e+05   -5.81431e+04   -7.30307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11442e+04   -5.86212e+06    1.17992e+06   -4.68220e+06   -3.96514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12222e+02   -2.10975e+02   -1.04667e+01    5.39494e-06

           Step           Time
       41225000    82450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12491e+04    5.97167e+04    4.12507e+04    3.76794e+03   -9.59554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83202e+04    3.78972e+05    9.42711e+05   -5.80851e+04   -7.29833e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10670e+04   -5.85896e+06    1.17971e+06   -4.67925e+06   -3.96492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12166e+02   -2.10556e+02   -5.11832e+01    5.30350e-06

           Step           Time
       41230000    82460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19790e+04    6.02694e+04    4.10800e+04    3.57150e+03   -9.69070e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81064e+04    3.77856e+05    9.45671e+05   -5.81218e+04   -7.30267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09627e+04   -5.86099e+06    1.18525e+06   -4.67574e+06   -3.96491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13632e+02   -2.10821e+02   -4.08996e+01    5.36464e-06

           Step           Time
       41235000    82470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13960e+04    6.04577e+04    4.11435e+04    3.59601e+03   -9.60974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84321e+04    3.78291e+05    9.50528e+05   -5.81533e+04   -7.30558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09260e+04   -5.85857e+06    1.18363e+06   -4.67494e+06   -3.96472e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.11049e+02    5.58284e+01    5.35772e-06

           Step           Time
       41240000    82480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17860e+04    6.06852e+04    4.09255e+04    3.56875e+03   -9.54244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79915e+04    3.77136e+05    9.46108e+05   -5.80944e+04   -7.29982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10219e+04   -5.85824e+06    1.18463e+06   -4.67361e+06   -3.96469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13467e+02   -2.10623e+02   -9.77305e+00    5.45848e-06

           Step           Time
       41245000    82490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16302e+04    5.97882e+04    4.10502e+04    3.72419e+03   -9.60419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80839e+04    3.77411e+05    9.46747e+05   -5.81371e+04   -7.30310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12709e+04   -5.86114e+06    1.18187e+06   -4.67926e+06   -3.96456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12738e+02   -2.10932e+02   -1.90494e+01    5.36408e-06

Writing checkpoint, step 41248400 at Thu Sep 12 14:35:34 2024


           Step           Time
       41250000    82500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14597e+04    6.02838e+04    4.14606e+04    3.61981e+03   -9.59026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82469e+04    3.77869e+05    9.45275e+05   -5.81210e+04   -7.30292e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12230e+04   -5.86120e+06    1.18463e+06   -4.67657e+06   -3.96444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13467e+02   -2.10816e+02   -9.25674e+00    5.41236e-06

           Step           Time
       41255000    82510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13230e+04    6.04420e+04    4.12608e+04    3.58696e+03   -9.47232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83474e+04    3.77747e+05    9.50622e+05   -5.81787e+04   -7.30751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10649e+04   -5.86077e+06    1.18364e+06   -4.67713e+06   -3.96440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.11234e+02    3.74502e+01    5.48817e-06

           Step           Time
       41260000    82520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17887e+04    5.97861e+04    4.07330e+04    3.68878e+03   -9.50373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82777e+04    3.78387e+05    9.44190e+05   -5.81762e+04   -7.30350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09072e+04   -5.86342e+06    1.18129e+06   -4.68213e+06   -3.96430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12583e+02   -2.11216e+02   -2.21572e+01    5.42061e-06

           Step           Time
       41265000    82530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10453e+04    6.05889e+04    4.08502e+04    3.59811e+03   -9.55511e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81361e+04    3.78122e+05    9.46115e+05   -5.81788e+04   -7.30408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12489e+04   -5.86211e+06    1.18258e+06   -4.67952e+06   -3.96426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.11235e+02    7.21501e+00    5.43633e-06

           Step           Time
       41270000    82540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13725e+04    6.00316e+04    4.15104e+04    3.66881e+03   -9.54535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81105e+04    3.77608e+05    9.49102e+05   -5.81020e+04   -7.30851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09870e+04   -5.86376e+06    1.18524e+06   -4.67852e+06   -3.96412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13630e+02   -2.10678e+02   -4.56318e-01    5.41064e-06

           Step           Time
       41275000    82550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15804e+04    6.00404e+04    4.14456e+04    3.73647e+03   -9.75745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82841e+04    3.78665e+05    9.44940e+05   -5.82216e+04   -7.30504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07473e+04   -5.86358e+06    1.18326e+06   -4.68033e+06   -3.96409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.11545e+02   -3.42288e+01    5.36139e-06

           Step           Time
       41280000    82560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14443e+04    6.00140e+04    4.09892e+04    3.63819e+03   -9.67842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81247e+04    3.78624e+05    9.49729e+05   -5.82050e+04   -7.30854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08052e+04   -5.86305e+06    1.18497e+06   -4.67809e+06   -3.96404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13557e+02   -2.11424e+02    1.60785e+01    5.42147e-06

           Step           Time
       41285000    82570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18658e+04    5.97953e+04    4.11652e+04    3.78826e+03   -9.61248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83179e+04    3.78025e+05    9.48981e+05   -5.81549e+04   -7.30905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08418e+04   -5.86404e+06    1.18170e+06   -4.68233e+06   -3.96387e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12694e+02   -2.11061e+02    1.09092e+01    5.33376e-06

           Step           Time
       41290000    82580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17321e+04    6.03151e+04    4.15464e+04    3.62967e+03   -9.66059e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82038e+04    3.77228e+05    9.48695e+05   -5.81890e+04   -7.30502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09370e+04   -5.86058e+06    1.18353e+06   -4.67704e+06   -3.96380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.11308e+02    4.87799e+00    5.48617e-06

           Step           Time
       41295000    82590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12555e+04    6.06513e+04    4.10898e+04    3.69929e+03   -9.53500e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83504e+04    3.77238e+05    9.48476e+05   -5.81276e+04   -7.30395e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14428e+04   -5.85941e+06    1.18452e+06   -4.67489e+06   -3.96375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13440e+02   -2.10863e+02    6.31706e+01    5.41702e-06

           Step           Time
       41300000    82600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13063e+04    5.94836e+04    4.08918e+04    3.68343e+03   -9.55555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81653e+04    3.77561e+05    9.44758e+05   -5.81908e+04   -7.30507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13427e+04   -5.86562e+06    1.17956e+06   -4.68607e+06   -3.96359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12126e+02   -2.11322e+02   -5.64559e+01    5.39877e-06

           Step           Time
       41305000    82610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14546e+04    6.00481e+04    4.10883e+04    3.66603e+03   -9.69891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83393e+04    3.78446e+05    9.49516e+05   -5.81416e+04   -7.30583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08255e+04   -5.86029e+06    1.18494e+06   -4.67535e+06   -3.96356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13550e+02   -2.10965e+02    5.23661e+01    5.41415e-06

           Step           Time
       41310000    82620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21161e+04    6.11307e+04    4.10154e+04    3.61383e+03   -9.59948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80512e+04    3.76959e+05    9.44207e+05   -5.81772e+04   -7.29984e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12263e+04   -5.85930e+06    1.18654e+06   -4.67276e+06   -3.96341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13973e+02   -2.11223e+02   -1.97795e+01    5.43154e-06

           Step           Time
       41315000    82630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20090e+04    6.04763e+04    4.10249e+04    3.66457e+03   -9.81378e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81476e+04    3.77790e+05    9.46555e+05   -5.81093e+04   -7.29991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16539e+04   -5.85651e+06    1.18159e+06   -4.67492e+06   -3.96332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12664e+02   -2.10731e+02   -6.32081e+00    5.39582e-06

           Step           Time
       41320000    82640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15728e+04    6.01111e+04    4.13498e+04    3.67500e+03   -9.61752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84119e+04    3.77924e+05    9.40923e+05   -5.81093e+04   -7.29397e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10992e+04   -5.85663e+06    1.18040e+06   -4.67623e+06   -3.96331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12348e+02   -2.10731e+02   -6.39156e+01    5.39932e-06

           Step           Time
       41325000    82650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14567e+04    6.01177e+04    4.08546e+04    3.51713e+03   -9.56479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81530e+04    3.77683e+05    9.50916e+05   -5.81421e+04   -7.30730e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09021e+04   -5.86141e+06    1.18169e+06   -4.67972e+06   -3.96321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12690e+02   -2.10969e+02    4.55309e+01    5.36016e-06

           Step           Time
       41330000    82660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15517e+04    6.01982e+04    4.10288e+04    3.66046e+03   -9.56149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81739e+04    3.77215e+05    9.48139e+05   -5.80988e+04   -7.30767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10017e+04   -5.86436e+06    1.17828e+06   -4.68609e+06   -3.96310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11786e+02   -2.10655e+02   -1.26427e+01    5.51526e-06

           Step           Time
       41335000    82670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18536e+04    6.06073e+04    4.10397e+04    3.84811e+03   -9.84934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79653e+04    3.77369e+05    9.47300e+05   -5.80917e+04   -7.30171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10297e+04   -5.85864e+06    1.18111e+06   -4.67754e+06   -3.96306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12535e+02   -2.10603e+02   -2.44116e+01    5.41503e-06

           Step           Time
       41340000    82680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13723e+04    5.97837e+04    4.10578e+04    3.87380e+03   -9.53359e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82548e+04    3.76936e+05    9.49424e+05   -5.81285e+04   -7.30621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11509e+04   -5.86202e+06    1.17713e+06   -4.68489e+06   -3.96300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11483e+02   -2.10870e+02    1.08476e+01    5.36387e-06

           Step           Time
       41345000    82690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17978e+04    6.01988e+04    4.09272e+04    3.69263e+03   -9.72031e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82747e+04    3.77586e+05    9.44756e+05   -5.81431e+04   -7.30005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09245e+04   -5.85975e+06    1.18325e+06   -4.67650e+06   -3.96288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13104e+02   -2.10976e+02   -1.51548e+01    5.38963e-06

           Step           Time
       41350000    82700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17223e+04    5.97682e+04    4.08427e+04    3.60851e+03   -9.69017e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83752e+04    3.78270e+05    9.50639e+05   -5.81896e+04   -7.31267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08784e+04   -5.86645e+06    1.18190e+06   -4.68455e+06   -3.96289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12745e+02   -2.11313e+02    4.08080e+01    5.39841e-06

           Step           Time
       41355000    82710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18571e+04    5.95748e+04    4.09238e+04    3.83580e+03   -9.55058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82611e+04    3.76970e+05    9.47244e+05   -5.82236e+04   -7.30399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11840e+04   -5.86192e+06    1.18220e+06   -4.67971e+06   -3.96274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12826e+02   -2.11560e+02   -5.48348e+00    5.51227e-06

           Step           Time
       41360000    82720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19074e+04    6.13927e+04    4.08082e+04    3.55407e+03   -9.44614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83198e+04    3.77321e+05    9.49531e+05   -5.80849e+04   -7.30256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13910e+04   -5.85587e+06    1.18350e+06   -4.67237e+06   -3.96259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13168e+02   -2.10554e+02    4.13801e+01    5.35753e-06

           Step           Time
       41365000    82730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19864e+04    5.98359e+04    4.16018e+04    3.63038e+03   -9.54801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83103e+04    3.76605e+05    9.46893e+05   -5.81261e+04   -7.30159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09049e+04   -5.85949e+06    1.18203e+06   -4.67747e+06   -3.96254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12779e+02   -2.10853e+02   -1.26309e+01    5.33272e-06

           Step           Time
       41370000    82740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18814e+04    6.04753e+04    4.10279e+04    3.52629e+03   -9.56338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84269e+04    3.77048e+05    9.47941e+05   -5.81247e+04   -7.30344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10521e+04   -5.85975e+06    1.18208e+06   -4.67767e+06   -3.96246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12794e+02   -2.10843e+02    2.90217e+01    5.26058e-06

           Step           Time
       41375000    82750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19004e+04    5.90055e+04    4.12436e+04    3.60844e+03   -9.64681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82641e+04    3.77887e+05    9.44696e+05   -5.81658e+04   -7.30227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11257e+04   -5.86235e+06    1.17922e+06   -4.68313e+06   -3.96250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12037e+02   -2.11140e+02   -3.72272e+01    5.39304e-06

           Step           Time
       41380000    82760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12909e+04    6.08667e+04    4.11776e+04    3.56024e+03   -9.69934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82765e+04    3.76808e+05    9.43193e+05   -5.81256e+04   -7.29548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13284e+04   -5.85680e+06    1.17942e+06   -4.67737e+06   -3.96232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12091e+02   -2.10849e+02   -2.10951e+01    5.43292e-06

           Step           Time
       41385000    82770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16349e+04    6.02127e+04    4.09299e+04    3.65439e+03   -9.58132e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81429e+04    3.77365e+05    9.49106e+05   -5.81078e+04   -7.30618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13229e+04   -5.86151e+06    1.18290e+06   -4.67861e+06   -3.96231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.10720e+02   -2.10940e+01    5.49679e-06

           Step           Time
       41390000    82780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12888e+04    5.99487e+04    4.11316e+04    3.67066e+03   -9.74622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84076e+04    3.77572e+05    9.44516e+05   -5.81268e+04   -7.29686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10591e+04   -5.85714e+06    1.17910e+06   -4.67804e+06   -3.96222e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12006e+02   -2.10858e+02    4.60000e+00    5.41255e-06

           Step           Time
       41395000    82790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15787e+04    6.02401e+04    4.10459e+04    3.79564e+03   -9.57248e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83139e+04    3.77590e+05    9.46806e+05   -5.80936e+04   -7.30334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09419e+04   -5.86070e+06    1.18513e+06   -4.67556e+06   -3.96215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13601e+02   -2.10617e+02   -1.32266e+01    5.43122e-06

           Step           Time
       41400000    82800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15055e+04    6.05342e+04    4.13158e+04    3.61654e+03   -9.63857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81429e+04    3.77594e+05    9.48063e+05   -5.81467e+04   -7.30724e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09234e+04   -5.86333e+06    1.18308e+06   -4.68024e+06   -3.96204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.11002e+02   -5.50290e+00    5.42351e-06

           Step           Time
       41405000    82810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15758e+04    6.05698e+04    4.10965e+04    3.65231e+03   -9.70897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82476e+04    3.77380e+05    9.51738e+05   -5.81812e+04   -7.30534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08030e+04   -5.85817e+06    1.18274e+06   -4.67542e+06   -3.96194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.11252e+02    5.93548e+01    5.39780e-06

           Step           Time
       41410000    82820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12951e+04    6.04362e+04    4.10376e+04    3.71479e+03   -9.49750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83983e+04    3.77549e+05    9.48811e+05   -5.81624e+04   -7.30689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10043e+04   -5.86230e+06    1.18643e+06   -4.67587e+06   -3.96186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13944e+02   -2.11115e+02    3.17623e+01    5.40194e-06

           Step           Time
       41415000    82830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10514e+04    5.98289e+04    4.13921e+04    3.62353e+03   -9.65484e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81631e+04    3.78322e+05    9.51911e+05   -5.82277e+04   -7.31482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08550e+04   -5.86756e+06    1.18088e+06   -4.68668e+06   -3.96175e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12475e+02   -2.11590e+02    5.18142e+01    5.41336e-06

Writing checkpoint, step 41417000 at Thu Sep 12 14:50:34 2024


           Step           Time
       41420000    82840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16321e+04    6.07168e+04    4.11204e+04    3.65956e+03   -9.62278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82949e+04    3.77574e+05    9.49443e+05   -5.81220e+04   -7.30307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12052e+04   -5.85716e+06    1.18524e+06   -4.67193e+06   -3.96161e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13628e+02   -2.10823e+02    2.81651e+01    5.35629e-06

           Step           Time
       41425000    82850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12593e+04    6.05590e+04    4.11212e+04    3.74256e+03   -9.57190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84010e+04    3.76556e+05    9.46821e+05   -5.81340e+04   -7.30418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09310e+04   -5.86250e+06    1.18549e+06   -4.67700e+06   -3.96158e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13696e+02   -2.10910e+02    2.48277e+01    5.37280e-06

           Step           Time
       41430000    82860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20398e+04    6.03149e+04    4.08018e+04    3.80197e+03   -9.65677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81697e+04    3.77567e+05    9.46093e+05   -5.81666e+04   -7.29927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12318e+04   -5.85708e+06    1.18298e+06   -4.67410e+06   -3.96138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.11146e+02    1.48990e+01    5.38658e-06

           Step           Time
       41435000    82870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16661e+04    6.02044e+04    4.07800e+04    3.72704e+03   -9.60085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81122e+04    3.76816e+05    9.48277e+05   -5.81534e+04   -7.30542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09720e+04   -5.86262e+06    1.18156e+06   -4.68107e+06   -3.96133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12655e+02   -2.11050e+02   -1.55463e+01    5.35312e-06

           Step           Time
       41440000    82880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15474e+04    5.97735e+04    4.13704e+04    3.66565e+03   -9.85506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82894e+04    3.77318e+05    9.48548e+05   -5.81454e+04   -7.30460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08702e+04   -5.86122e+06    1.18330e+06   -4.67792e+06   -3.96133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13116e+02   -2.10992e+02    8.18096e+00    5.51061e-06

           Step           Time
       41445000    82890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17148e+04    5.96465e+04    4.10410e+04    3.74422e+03   -9.71222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81941e+04    3.77560e+05    9.50843e+05   -5.80850e+04   -7.30706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10743e+04   -5.86103e+06    1.18190e+06   -4.67913e+06   -3.96116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12746e+02   -2.10555e+02   -4.84349e+00    5.43514e-06

           Step           Time
       41450000    82900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13953e+04    5.98888e+04    4.11064e+04    3.64961e+03   -9.51156e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84004e+04    3.78084e+05    9.48767e+05   -5.81547e+04   -7.30563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08599e+04   -5.86114e+06    1.18286e+06   -4.67828e+06   -3.96116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12999e+02   -2.11060e+02    2.09215e+00    5.46238e-06

           Step           Time
       41455000    82910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14551e+04    6.01034e+04    4.13557e+04    3.71469e+03   -9.65700e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84049e+04    3.77780e+05    9.45266e+05   -5.82754e+04   -7.29754e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10791e+04   -5.85631e+06    1.18071e+06   -4.67560e+06   -3.96105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12431e+02   -2.11936e+02    1.52758e+01    5.42610e-06

           Step           Time
       41460000    82920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15981e+04    5.98328e+04    4.09686e+04    3.55328e+03   -9.58265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83082e+04    3.77089e+05    9.50276e+05   -5.82161e+04   -7.30753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07547e+04   -5.86295e+06    1.18561e+06   -4.67734e+06   -3.96101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13728e+02   -2.11505e+02    5.51287e+01    5.38117e-06

           Step           Time
       41465000    82930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16672e+04    6.01430e+04    4.09114e+04    3.60966e+03   -9.61308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82832e+04    3.77916e+05    9.54386e+05   -5.82065e+04   -7.31545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10213e+04   -5.86533e+06    1.18085e+06   -4.68449e+06   -3.96082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.11436e+02    7.30837e+01    5.42616e-06

           Step           Time
       41470000    82940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18737e+04    5.92852e+04    4.12809e+04    3.63128e+03   -9.65237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81262e+04    3.77985e+05    9.51796e+05   -5.81743e+04   -7.31240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14050e+04   -5.86484e+06    1.18232e+06   -4.68252e+06   -3.96082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12856e+02   -2.11202e+02    2.64293e+01    5.42868e-06

           Step           Time
       41475000    82950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16787e+04    5.90458e+04    4.09393e+04    3.66238e+03   -9.61477e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83170e+04    3.78040e+05    9.50068e+05   -5.81740e+04   -7.30357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11158e+04   -5.85849e+06    1.18041e+06   -4.67809e+06   -3.96068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12350e+02   -2.11200e+02    8.94333e+01    5.43732e-06

           Step           Time
       41480000    82960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17077e+04    6.03896e+04    4.12185e+04    3.63902e+03   -9.62343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82353e+04    3.77270e+05    9.49523e+05   -5.81984e+04   -7.31001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10775e+04   -5.86478e+06    1.18638e+06   -4.67839e+06   -3.96063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13932e+02   -2.11377e+02    2.47273e+01    5.45459e-06

           Step           Time
       41485000    82970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17395e+04    5.98453e+04    4.09358e+04    3.63202e+03   -9.65058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81875e+04    3.77644e+05    9.50522e+05   -5.81286e+04   -7.30381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11850e+04   -5.85790e+06    1.18188e+06   -4.67603e+06   -3.96054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12739e+02   -2.10871e+02    2.90813e+01    5.38593e-06

           Step           Time
       41490000    82980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13522e+04    6.09438e+04    4.12047e+04    3.71862e+03   -9.60348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80334e+04    3.77194e+05    9.44691e+05   -5.82000e+04   -7.30474e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12156e+04   -5.86419e+06    1.18330e+06   -4.68089e+06   -3.96044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13116e+02   -2.11389e+02   -2.19251e+01    5.41341e-06

           Step           Time
       41495000    82990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15724e+04    6.03349e+04    4.13795e+04    3.63052e+03   -9.83455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81851e+04    3.77724e+05    9.49239e+05   -5.82257e+04   -7.30740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10757e+04   -5.86232e+06    1.18461e+06   -4.67770e+06   -3.96042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13464e+02   -2.11575e+02    5.63555e+01    5.44158e-06

           Step           Time
       41500000    83000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22412e+04    6.01591e+04    4.13182e+04    3.66948e+03   -9.79226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81030e+04    3.77220e+05    9.52970e+05   -5.81871e+04   -7.30950e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07567e+04   -5.86104e+06    1.18243e+06   -4.67861e+06   -3.96028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12886e+02   -2.11295e+02    4.14538e+01    5.46286e-06

           Step           Time
       41505000    83010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19352e+04    5.98307e+04    4.09428e+04    3.60629e+03   -9.49360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82961e+04    3.76848e+05    9.42804e+05   -5.81790e+04   -7.30372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11465e+04   -5.86598e+06    1.18220e+06   -4.68378e+06   -3.96021e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12824e+02   -2.11236e+02   -6.87149e+01    5.40418e-06

           Step           Time
       41510000    83020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14254e+04    6.02724e+04    4.11510e+04    3.70598e+03   -9.77815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82120e+04    3.77833e+05    9.46330e+05   -5.81648e+04   -7.30654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10005e+04   -5.86456e+06    1.18419e+06   -4.68037e+06   -3.96016e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13350e+02   -2.11133e+02   -2.19326e+01    5.40191e-06

           Step           Time
       41515000    83030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19644e+04    6.02037e+04    4.15551e+04    3.73023e+03   -9.78074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81999e+04    3.78102e+05    9.46913e+05   -5.81540e+04   -7.30333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08317e+04   -5.85976e+06    1.18293e+06   -4.67684e+06   -3.96011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.11054e+02    1.56059e+01    5.40603e-06

           Step           Time
       41520000    83040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18840e+04    6.06485e+04    4.10667e+04    3.68246e+03   -9.65396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79704e+04    3.76575e+05    9.43062e+05   -5.81372e+04   -7.29622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09666e+04   -5.85816e+06    1.18410e+06   -4.67406e+06   -3.96007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13327e+02   -2.10933e+02   -7.03277e+01    5.41490e-06

           Step           Time
       41525000    83050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17363e+04    5.99208e+04    4.10185e+04    3.67895e+03   -9.50279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82817e+04    3.77582e+05    9.52443e+05   -5.81346e+04   -7.31062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10320e+04   -5.86256e+06    1.18276e+06   -4.67980e+06   -3.96003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12972e+02   -2.10914e+02    5.79892e+01    5.41106e-06

           Step           Time
       41530000    83060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14782e+04    5.99174e+04    4.13949e+04    3.78728e+03   -9.81501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82354e+04    3.77486e+05    9.51650e+05   -5.81082e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09488e+04   -5.85983e+06    1.18158e+06   -4.67825e+06   -3.95993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12662e+02   -2.10723e+02    4.22496e+01    5.38776e-06

           Step           Time
       41535000    83070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18262e+04    5.98241e+04    4.09801e+04    3.69716e+03   -9.49883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80707e+04    3.78039e+05    9.48038e+05   -5.81604e+04   -7.30442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07948e+04   -5.86081e+06    1.18113e+06   -4.67968e+06   -3.95989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12543e+02   -2.11101e+02   -1.13504e+01    5.42947e-06

           Step           Time
       41540000    83080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18170e+04    5.97427e+04    4.11274e+04    3.61750e+03   -9.61652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81915e+04    3.77808e+05    9.47585e+05   -5.80586e+04   -7.30628e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10990e+04   -5.86297e+06    1.18281e+06   -4.68016e+06   -3.95971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.10363e+02   -4.88983e+01    5.42374e-06

           Step           Time
       41545000    83090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18287e+04    5.96393e+04    4.11575e+04    3.69425e+03   -9.49311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84090e+04    3.77663e+05    9.52660e+05   -5.82256e+04   -7.31212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10097e+04   -5.86378e+06    1.18134e+06   -4.68244e+06   -3.95972e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12597e+02   -2.11574e+02    8.17885e+01    5.44210e-06

           Step           Time
       41550000    83100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15378e+04    5.97784e+04    4.10560e+04    3.62695e+03   -9.55416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80929e+04    3.77509e+05    9.50537e+05   -5.81524e+04   -7.31011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11318e+04   -5.86455e+06    1.18312e+06   -4.68143e+06   -3.95964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.11043e+02   -7.76360e+00    5.42313e-06

           Step           Time
       41555000    83110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14107e+04    5.99901e+04    4.07677e+04    3.60845e+03   -9.74584e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83402e+04    3.76966e+05    9.45062e+05   -5.81285e+04   -7.30692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08169e+04   -5.86783e+06    1.18082e+06   -4.68701e+06   -3.95953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12460e+02   -2.10870e+02   -6.55970e+01    5.33357e-06

           Step           Time
       41560000    83120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21788e+04    6.01389e+04    4.09347e+04    3.75617e+03   -9.74412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83292e+04    3.77012e+05    9.48856e+05   -5.81152e+04   -7.30515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11262e+04   -5.86068e+06    1.18131e+06   -4.67937e+06   -3.95937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12590e+02   -2.10774e+02   -8.20019e+00    5.40424e-06

           Step           Time
       41565000    83130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17646e+04    5.99144e+04    4.08341e+04    3.63942e+03   -9.57327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83513e+04    3.77553e+05    9.51607e+05   -5.81416e+04   -7.31130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10685e+04   -5.86429e+06    1.18027e+06   -4.68402e+06   -3.95932e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12314e+02   -2.10965e+02   -7.59077e+00    5.35609e-06

           Step           Time
       41570000    83140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14674e+04    5.92965e+04    4.11647e+04    3.81357e+03   -9.30347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81974e+04    3.77087e+05    9.46126e+05   -5.81641e+04   -7.30333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14170e+04   -5.86222e+06    1.18266e+06   -4.67957e+06   -3.95928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12946e+02   -2.11128e+02   -4.33625e+01    5.44191e-06

           Step           Time
       41575000    83150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18221e+04    5.98837e+04    4.09827e+04    3.80799e+03   -9.57112e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82849e+04    3.77245e+05    9.47427e+05   -5.81182e+04   -7.30707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11166e+04   -5.86419e+06    1.18430e+06   -4.67989e+06   -3.95911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13381e+02   -2.10795e+02   -2.25034e+01    5.51570e-06

           Step           Time
       41580000    83160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17283e+04    6.02918e+04    4.10153e+04    3.70793e+03   -9.76618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80372e+04    3.77456e+05    9.48292e+05   -5.81756e+04   -7.30571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11830e+04   -5.86194e+06    1.18305e+06   -4.67889e+06   -3.95912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.11212e+02    3.22546e+00    5.39375e-06

           Step           Time
       41585000    83170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15531e+04    6.01159e+04    4.12044e+04    3.69571e+03   -9.80310e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82136e+04    3.78622e+05    9.41009e+05   -5.81127e+04   -7.29632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10236e+04   -5.85879e+06    1.17936e+06   -4.67944e+06   -3.95899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12073e+02   -2.10755e+02   -9.87662e+01    5.39493e-06

Writing checkpoint, step 41585600 at Thu Sep 12 15:05:33 2024


           Step           Time
       41590000    83180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17277e+04    5.99704e+04    4.09578e+04    3.61462e+03   -9.57767e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82960e+04    3.77629e+05    9.48339e+05   -5.81137e+04   -7.30537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12394e+04   -5.86129e+06    1.18237e+06   -4.67892e+06   -3.95888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.10763e+02    1.91828e+01    5.41693e-06

           Step           Time
       41595000    83190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17154e+04    6.08442e+04    4.09238e+04    3.68411e+03   -9.45646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81497e+04    3.77554e+05    9.46193e+05   -5.82207e+04   -7.30655e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11160e+04   -5.86405e+06    1.18388e+06   -4.68017e+06   -3.95882e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13269e+02   -2.11538e+02   -1.73615e+01    5.33955e-06

           Step           Time
       41600000    83200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17412e+04    6.09056e+04    4.14541e+04    3.69611e+03   -9.80781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81237e+04    3.77960e+05    9.48335e+05   -5.81521e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11297e+04   -5.85893e+06    1.18394e+06   -4.67499e+06   -3.95875e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.11041e+02    8.65614e+00    5.36547e-06

           Step           Time
       41605000    83210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16652e+04    6.08107e+04    4.11407e+04    3.61553e+03   -9.63496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81784e+04    3.77575e+05    9.45848e+05   -5.80818e+04   -7.30259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13818e+04   -5.86009e+06    1.18378e+06   -4.67631e+06   -3.95862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.10532e+02   -3.81640e+01    5.47439e-06

           Step           Time
       41610000    83220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18058e+04    6.01123e+04    4.09428e+04    3.55432e+03   -9.80736e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84237e+04    3.77344e+05    9.44362e+05   -5.81834e+04   -7.30091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11667e+04   -5.86119e+06    1.18400e+06   -4.67719e+06   -3.95858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13300e+02   -2.11268e+02   -9.84391e+00    5.36655e-06

           Step           Time
       41615000    83230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21351e+04    5.98779e+04    4.09688e+04    3.69436e+03   -9.75905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82763e+04    3.76908e+05    9.46269e+05   -5.81574e+04   -7.30440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12379e+04   -5.86295e+06    1.17818e+06   -4.68476e+06   -3.95836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11762e+02   -2.11079e+02   -4.73061e+01    5.39022e-06

           Step           Time
       41620000    83240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15302e+04    6.00447e+04    4.14087e+04    3.68642e+03   -9.74015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82436e+04    3.78498e+05    9.48693e+05   -5.81866e+04   -7.30646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09009e+04   -5.86138e+06    1.18600e+06   -4.67537e+06   -3.95841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13831e+02   -2.11291e+02    3.24572e+00    5.35152e-06

           Step           Time
       41625000    83250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16073e+04    6.01567e+04    4.10195e+04    3.67660e+03   -9.64855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82884e+04    3.77221e+05    9.48086e+05   -5.82191e+04   -7.30441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10082e+04   -5.86121e+06    1.18091e+06   -4.68030e+06   -3.95826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12484e+02   -2.11527e+02    2.28727e+01    5.29722e-06

           Step           Time
       41630000    83260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21381e+04    6.02349e+04    4.12003e+04    3.74007e+03   -9.59961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79138e+04    3.78469e+05    9.50077e+05   -5.81048e+04   -7.30614e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12212e+04   -5.85885e+06    1.18589e+06   -4.67296e+06   -3.95818e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13802e+02   -2.10699e+02   -2.70695e+00    5.45088e-06

           Step           Time
       41635000    83270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18217e+04    6.08211e+04    4.09826e+04    3.54392e+03   -9.75325e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80984e+04    3.77275e+05    9.47399e+05   -5.80748e+04   -7.30478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12187e+04   -5.86144e+06    1.18366e+06   -4.67778e+06   -3.95811e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13212e+02   -2.10481e+02   -4.44300e+01    5.37060e-06

           Step           Time
       41640000    83280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18086e+04    6.01979e+04    4.10974e+04    3.65885e+03   -9.71203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80958e+04    3.77777e+05    9.50062e+05   -5.81393e+04   -7.30842e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09395e+04   -5.86263e+06    1.18234e+06   -4.68029e+06   -3.95804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.10948e+02    2.01181e+01    5.39284e-06

           Step           Time
       41645000    83290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16641e+04    6.06836e+04    4.13867e+04    3.49128e+03   -9.66117e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82818e+04    3.77568e+05    9.49736e+05   -5.80915e+04   -7.30592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11618e+04   -5.85970e+06    1.18599e+06   -4.67371e+06   -3.95787e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13827e+02   -2.10602e+02    2.22168e+01    5.45416e-06

           Step           Time
       41650000    83300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13297e+04    6.06959e+04    4.10387e+04    3.72186e+03   -9.61543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82333e+04    3.78416e+05    9.46950e+05   -5.81374e+04   -7.30458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07878e+04   -5.86116e+06    1.18525e+06   -4.67591e+06   -3.95785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13632e+02   -2.10934e+02   -2.42721e+01    5.39553e-06

           Step           Time
       41655000    83310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21060e+04    5.90849e+04    4.10784e+04    3.73248e+03   -9.70084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81460e+04    3.77344e+05    9.47871e+05   -5.81127e+04   -7.30855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09491e+04   -5.86605e+06    1.17694e+06   -4.68911e+06   -3.95773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11433e+02   -2.10755e+02   -4.35366e+01    5.37390e-06

           Step           Time
       41660000    83320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16617e+04    6.02781e+04    4.12479e+04    3.58551e+03   -9.53602e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83587e+04    3.77350e+05    9.45306e+05   -5.81865e+04   -7.29969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11788e+04   -5.85845e+06    1.18299e+06   -4.67546e+06   -3.95758e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.11291e+02    7.07459e-01    5.36768e-06

           Step           Time
       41665000    83330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15938e+04    6.02371e+04    4.12094e+04    3.60996e+03   -9.68233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82736e+04    3.77500e+05    9.45995e+05   -5.81735e+04   -7.30593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11174e+04   -5.86425e+06    1.18376e+06   -4.68048e+06   -3.95766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13239e+02   -2.11196e+02   -2.03896e+00    5.41284e-06

           Step           Time
       41670000    83340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17042e+04    6.00444e+04    4.12707e+04    3.72989e+03   -9.68474e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82013e+04    3.77728e+05    9.49759e+05   -5.81272e+04   -7.30875e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12149e+04   -5.86291e+06    1.18264e+06   -4.68027e+06   -3.95752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.10861e+02   -3.51973e-01    5.38984e-06

           Step           Time
       41675000    83350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17577e+04    5.99377e+04    4.12892e+04    3.79366e+03   -9.47311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83111e+04    3.77529e+05    9.48426e+05   -5.80927e+04   -7.30478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08120e+04   -5.86049e+06    1.18332e+06   -4.67717e+06   -3.95742e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13122e+02   -2.10610e+02   -1.20549e+01    5.37820e-06

           Step           Time
       41680000    83360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16031e+04    5.98950e+04    4.10525e+04    3.52461e+03   -9.64613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81700e+04    3.77176e+05    9.47060e+05   -5.81611e+04   -7.30700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11736e+04   -5.86515e+06    1.18307e+06   -4.68208e+06   -3.95738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13054e+02   -2.11106e+02    4.24835e-01    5.30425e-06

           Step           Time
       41685000    83370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15075e+04    6.08213e+04    4.11503e+04    3.69255e+03   -9.71529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83559e+04    3.77606e+05    9.46822e+05   -5.81152e+04   -7.29983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11122e+04   -5.85659e+06    1.18394e+06   -4.67265e+06   -3.95721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13285e+02   -2.10774e+02   -3.29917e+00    5.39880e-06

           Step           Time
       41690000    83380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15165e+04    6.03528e+04    4.10175e+04    3.59476e+03   -9.49993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83822e+04    3.78167e+05    9.47670e+05   -5.80971e+04   -7.30309e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13806e+04   -5.85860e+06    1.18606e+06   -4.67254e+06   -3.95717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13847e+02   -2.10642e+02   -2.51201e+01    5.38758e-06

           Step           Time
       41695000    83390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12668e+04    6.05311e+04    4.12582e+04    3.72717e+03   -9.65092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81487e+04    3.77699e+05    9.48929e+05   -5.81557e+04   -7.30447e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13218e+04   -5.85939e+06    1.18610e+06   -4.67329e+06   -3.95717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13856e+02   -2.11067e+02    3.37149e+01    5.33592e-06

           Step           Time
       41700000    83400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12602e+04    6.05915e+04    4.10963e+04    3.69359e+03   -9.67546e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84163e+04    3.76611e+05    9.45158e+05   -5.81250e+04   -7.29948e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10354e+04   -5.85942e+06    1.18338e+06   -4.67604e+06   -3.95696e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.10845e+02   -4.13071e+01    5.44469e-06

           Step           Time
       41705000    83410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16886e+04    5.98910e+04    4.12213e+04    3.76737e+03   -9.46357e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80248e+04    3.77675e+05    9.44821e+05   -5.81479e+04   -7.30348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10984e+04   -5.86291e+06    1.18361e+06   -4.67929e+06   -3.95687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13199e+02   -2.11011e+02   -6.19959e+01    5.35904e-06

           Step           Time
       41710000    83420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15254e+04    6.02878e+04    4.12622e+04    3.68614e+03   -9.83197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80025e+04    3.77859e+05    9.48224e+05   -5.80714e+04   -7.30362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10331e+04   -5.85964e+06    1.18148e+06   -4.67817e+06   -3.95678e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12633e+02   -2.10456e+02   -9.41912e+00    5.35942e-06

           Step           Time
       41715000    83430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10048e+04    5.99760e+04    4.09984e+04    3.76241e+03   -9.66574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83516e+04    3.78067e+05    9.50006e+05   -5.81792e+04   -7.30632e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13130e+04   -5.86068e+06    1.18430e+06   -4.67638e+06   -3.95672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13381e+02   -2.11237e+02    7.69709e+01    5.40713e-06

           Step           Time
       41720000    83440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18045e+04    5.93586e+04    4.09521e+04    3.44022e+03   -9.71531e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84749e+04    3.77812e+05    9.44954e+05   -5.81262e+04   -7.30200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10958e+04   -5.86194e+06    1.18382e+06   -4.67813e+06   -3.95672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13253e+02   -2.10853e+02   -2.88864e+01    5.34853e-06

           Step           Time
       41725000    83450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13861e+04    5.92271e+04    4.12231e+04    3.70416e+03   -9.41642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84245e+04    3.77471e+05    9.46543e+05   -5.81386e+04   -7.30123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10670e+04   -5.85974e+06    1.18329e+06   -4.67645e+06   -3.95656e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13115e+02   -2.10943e+02   -7.38518e+00    5.47000e-06

           Step           Time
       41730000    83460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20031e+04    5.99832e+04    4.11786e+04    3.66139e+03   -9.70868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81379e+04    3.77032e+05    9.51787e+05   -5.82106e+04   -7.31400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09710e+04   -5.86716e+06    1.18230e+06   -4.68486e+06   -3.95641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12851e+02   -2.11466e+02    1.84312e+01    5.29650e-06

           Step           Time
       41735000    83470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19058e+04    6.03555e+04    4.10717e+04    3.64766e+03   -9.54014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82727e+04    3.77049e+05    9.49215e+05   -5.82196e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09272e+04   -5.86063e+06    1.18305e+06   -4.67758e+06   -3.95634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13051e+02   -2.11531e+02    2.28249e+01    5.37696e-06

           Step           Time
       41740000    83480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13560e+04    6.00477e+04    4.10337e+04    3.72389e+03   -9.68834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84471e+04    3.77334e+05    9.48608e+05   -5.81924e+04   -7.30959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10436e+04   -5.86588e+06    1.18160e+06   -4.68428e+06   -3.95625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12667e+02   -2.11333e+02    2.50275e+01    5.39709e-06

           Step           Time
       41745000    83490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16246e+04    5.98924e+04    4.10776e+04    3.71465e+03   -9.62936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81254e+04    3.76915e+05    9.45735e+05   -5.80404e+04   -7.29901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10187e+04   -5.85857e+06    1.18240e+06   -4.67617e+06   -3.95616e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12877e+02   -2.10232e+02   -7.81719e+01    5.41403e-06

           Step           Time
       41750000    83500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16400e+04    6.04321e+04    4.09443e+04    3.74046e+03   -9.62622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81974e+04    3.78241e+05    9.49677e+05   -5.81370e+04   -7.30722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10852e+04   -5.86102e+06    1.18339e+06   -4.67764e+06   -3.95610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13139e+02   -2.10931e+02    1.48101e+01    5.46961e-06

Writing checkpoint, step 41754200 at Thu Sep 12 15:20:33 2024


           Step           Time
       41755000    83510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17402e+04    5.98915e+04    4.14563e+04    3.67469e+03   -9.68361e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83183e+04    3.77117e+05    9.45214e+05   -5.82225e+04   -7.30074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10262e+04   -5.86021e+06    1.18610e+06   -4.67411e+06   -3.95606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13857e+02   -2.11552e+02   -8.33016e+00    5.35803e-06

           Step           Time
       41760000    83520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15933e+04    5.99785e+04    4.12324e+04    3.68066e+03   -9.76806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83779e+04    3.78161e+05    9.45606e+05   -5.81110e+04   -7.30287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09885e+04   -5.86113e+06    1.18306e+06   -4.67806e+06   -3.95595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13053e+02   -2.10743e+02   -1.38469e+01    5.37787e-06

           Step           Time
       41765000    83530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18659e+04    5.99191e+04    4.10707e+04    3.52385e+03   -9.61453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80891e+04    3.77973e+05    9.45476e+05   -5.81399e+04   -7.30374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09528e+04   -5.86262e+06    1.18161e+06   -4.68101e+06   -3.95580e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12669e+02   -2.10953e+02   -2.12208e+01    5.43948e-06

           Step           Time
       41770000    83540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17965e+04    5.98108e+04    4.10090e+04    3.56983e+03   -9.65525e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82144e+04    3.77984e+05    9.46422e+05   -5.81446e+04   -7.30268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11066e+04   -5.86057e+06    1.18409e+06   -4.67648e+06   -3.95584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13324e+02   -2.10987e+02   -4.10030e+01    5.49899e-06

           Step           Time
       41775000    83550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17174e+04    6.00274e+04    4.11533e+04    3.64131e+03   -9.54328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83170e+04    3.78303e+05    9.44563e+05   -5.81615e+04   -7.30608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10152e+04   -5.86505e+06    1.18230e+06   -4.68275e+06   -3.95571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12850e+02   -2.11109e+02   -4.57212e+01    5.33990e-06

           Step           Time
       41780000    83560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15521e+04    6.05144e+04    4.11829e+04    3.53206e+03   -9.67669e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82812e+04    3.78118e+05    9.49141e+05   -5.81148e+04   -7.30787e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11785e+04   -5.86216e+06    1.18224e+06   -4.67992e+06   -3.95554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12835e+02   -2.10771e+02   -5.92348e+00    5.41336e-06

           Step           Time
       41785000    83570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16025e+04    6.00110e+04    4.10532e+04    3.68767e+03   -9.61355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85222e+04    3.77753e+05    9.47092e+05   -5.80940e+04   -7.29935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11482e+04   -5.85618e+06    1.18492e+06   -4.67127e+06   -3.95545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13544e+02   -2.10620e+02    1.63473e+01    5.41408e-06

           Step           Time
       41790000    83580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13574e+04    6.02314e+04    4.12990e+04    3.62072e+03   -9.81423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80838e+04    3.79427e+05    9.47934e+05   -5.82468e+04   -7.30686e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12109e+04   -5.86175e+06    1.18544e+06   -4.67632e+06   -3.95542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13682e+02   -2.11728e+02    4.14023e+01    5.50217e-06

           Step           Time
       41795000    83590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15461e+04    6.03113e+04    4.10197e+04    3.73888e+03   -9.57851e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80226e+04    3.77738e+05    9.50725e+05   -5.81577e+04   -7.31095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12781e+04   -5.86430e+06    1.17894e+06   -4.68536e+06   -3.95525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11962e+02   -2.11082e+02    6.84755e-01    5.39944e-06

           Step           Time
       41800000    83600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16643e+04    6.08284e+04    4.12272e+04    3.68213e+03   -9.54614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82773e+04    3.76900e+05    9.48675e+05   -5.81090e+04   -7.30104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13036e+04   -5.85614e+06    1.18422e+06   -4.67193e+06   -3.95520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13358e+02   -2.10729e+02    1.82763e+01    5.42211e-06

           Step           Time
       41805000    83610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13952e+04    6.01660e+04    4.11548e+04    3.61580e+03   -9.64105e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82419e+04    3.77321e+05    9.41332e+05   -5.80880e+04   -7.30116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10751e+04   -5.86459e+06    1.18189e+06   -4.68270e+06   -3.95514e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12743e+02   -2.10576e+02   -1.14828e+02    5.34767e-06

           Step           Time
       41810000    83620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17871e+04    6.02263e+04    4.10958e+04    3.69533e+03   -9.65401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81124e+04    3.77747e+05    9.46966e+05   -5.80755e+04   -7.30226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09305e+04   -5.85943e+06    1.18456e+06   -4.67486e+06   -3.95499e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13450e+02   -2.10486e+02   -2.70216e+01    5.41090e-06

           Step           Time
       41815000    83630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16773e+04    6.01012e+04    4.07875e+04    3.59384e+03   -9.48555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83532e+04    3.78057e+05    9.44956e+05   -5.81478e+04   -7.30430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10834e+04   -5.86332e+06    1.18436e+06   -4.67896e+06   -3.95491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13397e+02   -2.11010e+02   -1.36340e+01    5.37085e-06

           Step           Time
       41820000    83640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16202e+04    5.98527e+04    4.09825e+04    3.74645e+03   -9.63520e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83609e+04    3.78245e+05    9.49944e+05   -5.81308e+04   -7.30558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08363e+04   -5.85976e+06    1.18490e+06   -4.67486e+06   -3.95480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13540e+02   -2.10886e+02    9.79704e+00    5.38024e-06

           Step           Time
       41825000    83650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12582e+04    6.04551e+04    4.12598e+04    3.75701e+03   -9.59628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82328e+04    3.77710e+05    9.45659e+05   -5.81672e+04   -7.30025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08681e+04   -5.85882e+06    1.18222e+06   -4.67659e+06   -3.95478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12831e+02   -2.11150e+02    8.47475e+00    5.37417e-06

           Step           Time
       41830000    83660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12191e+04    6.02659e+04    4.11290e+04    3.61178e+03   -9.47901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84193e+04    3.78315e+05    9.51007e+05   -5.81812e+04   -7.31128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09955e+04   -5.86398e+06    1.18483e+06   -4.67914e+06   -3.95474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13522e+02   -2.11252e+02    7.16956e+01    5.35303e-06

           Step           Time
       41835000    83670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15086e+04    6.03063e+04    4.10334e+04    3.63061e+03   -9.56238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83076e+04    3.78591e+05    9.46472e+05   -5.80806e+04   -7.30246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11534e+04   -5.85910e+06    1.18183e+06   -4.67727e+06   -3.95452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12726e+02   -2.10523e+02   -3.28315e+01    5.36913e-06

           Step           Time
       41840000    83680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11641e+04    6.06895e+04    4.13461e+04    3.76265e+03   -9.47850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82947e+04    3.78001e+05    9.49374e+05   -5.80987e+04   -7.30491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11671e+04   -5.85868e+06    1.18560e+06   -4.67308e+06   -3.95449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13726e+02   -2.10654e+02    4.70494e+01    5.34701e-06

           Step           Time
       41845000    83690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15672e+04    6.10786e+04    4.11599e+04    3.70377e+03   -9.64029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81990e+04    3.77900e+05    9.47464e+05   -5.81833e+04   -7.30146e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09988e+04   -5.85722e+06    1.18447e+06   -4.67274e+06   -3.95438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.11267e+02    3.82262e+01    5.35130e-06

           Step           Time
       41850000    83700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18908e+04    5.97358e+04    4.14574e+04    3.71527e+03   -9.67637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84274e+04    3.78710e+05    9.47266e+05   -5.81112e+04   -7.30134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11931e+04   -5.85674e+06    1.18485e+06   -4.67189e+06   -3.95425e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13525e+02   -2.10745e+02   -4.78304e+00    5.40524e-06

           Step           Time
       41855000    83710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14026e+04    6.00279e+04    4.10858e+04    3.72099e+03   -9.52754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82843e+04    3.77558e+05    9.47051e+05   -5.82200e+04   -7.30696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10090e+04   -5.86457e+06    1.18131e+06   -4.68326e+06   -3.95424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12589e+02   -2.11533e+02    1.46406e+01    5.33866e-06

           Step           Time
       41860000    83720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14380e+04    6.05202e+04    4.09447e+04    3.67594e+03   -9.40761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82423e+04    3.78242e+05    9.45565e+05   -5.82212e+04   -7.30206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08073e+04   -5.86025e+06    1.18446e+06   -4.67579e+06   -3.95418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13423e+02   -2.11542e+02    8.46990e-01    5.45019e-06

           Step           Time
       41865000    83730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16239e+04    6.00825e+04    4.10408e+04    3.68253e+03   -9.50567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84652e+04    3.78819e+05    9.48126e+05   -5.82085e+04   -7.30031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10071e+04   -5.85518e+06    1.17929e+06   -4.67589e+06   -3.95393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12054e+02   -2.11450e+02    7.35146e+01    5.46094e-06

           Step           Time
       41870000    83740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15389e+04    6.06161e+04    4.14010e+04    3.57852e+03   -9.62400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81768e+04    3.78501e+05    9.44824e+05   -5.81556e+04   -7.30290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11645e+04   -5.86088e+06    1.18330e+06   -4.67758e+06   -3.95390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13116e+02   -2.11066e+02   -9.00207e+00    5.48054e-06

           Step           Time
       41875000    83750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15590e+04    6.00557e+04    4.07190e+04    3.76931e+03   -9.59717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82637e+04    3.78480e+05    9.47063e+05   -5.81234e+04   -7.30564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12029e+04   -5.86225e+06    1.18147e+06   -4.68079e+06   -3.95375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.10833e+02    3.51919e+00    5.38398e-06

           Step           Time
       41880000    83760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16376e+04    5.95912e+04    4.12782e+04    3.83206e+03   -9.55677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82914e+04    3.78271e+05    9.46668e+05   -5.81743e+04   -7.30206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12149e+04   -5.85901e+06    1.18197e+06   -4.67704e+06   -3.95379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12765e+02   -2.11202e+02    2.46514e+01    5.42861e-06

           Step           Time
       41885000    83770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15242e+04    6.08872e+04    4.14361e+04    3.76447e+03   -9.69810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83479e+04    3.78001e+05    9.44012e+05   -5.81126e+04   -7.30032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12591e+04   -5.85890e+06    1.18273e+06   -4.67617e+06   -3.95363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12966e+02   -2.10755e+02   -4.79280e+01    5.31595e-06

           Step           Time
       41890000    83780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18058e+04    6.05634e+04    4.11242e+04    3.75629e+03   -9.60672e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82977e+04    3.77423e+05    9.46535e+05   -5.81245e+04   -7.30201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13648e+04   -5.85887e+06    1.18450e+06   -4.67437e+06   -3.95355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13433e+02   -2.10841e+02   -5.45906e+00    5.34034e-06

           Step           Time
       41895000    83790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16713e+04    6.03684e+04    4.10737e+04    3.57969e+03   -9.71857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83573e+04    3.78561e+05    9.45298e+05   -5.81184e+04   -7.30091e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10081e+04   -5.85883e+06    1.18144e+06   -4.67739e+06   -3.95341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.10796e+02    2.04221e+01    5.36256e-06

           Step           Time
       41900000    83800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20475e+04    6.00360e+04    4.07030e+04    3.67285e+03   -9.54517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81791e+04    3.77337e+05    9.52298e+05   -5.81475e+04   -7.31373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12442e+04   -5.86591e+06    1.18171e+06   -4.68420e+06   -3.95337e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12695e+02   -2.11008e+02   -2.21693e-01    5.44986e-06

           Step           Time
       41905000    83810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22872e+04    6.02536e+04    4.08878e+04    3.62344e+03   -9.44549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82959e+04    3.76524e+05    9.48747e+05   -5.81110e+04   -7.30510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11321e+04   -5.86091e+06    1.18634e+06   -4.67456e+06   -3.95328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13921e+02   -2.10743e+02   -6.80734e-01    5.38382e-06

           Step           Time
       41910000    83820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14086e+04    5.97276e+04    4.10848e+04    3.56483e+03   -9.66951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82574e+04    3.77959e+05    9.49103e+05   -5.81453e+04   -7.30941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10218e+04   -5.86510e+06    1.18027e+06   -4.68483e+06   -3.95317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12314e+02   -2.10992e+02    1.67497e+01    5.42399e-06

           Step           Time
       41915000    83830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15063e+04    5.98282e+04    4.13090e+04    3.66021e+03   -9.60513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84268e+04    3.77868e+05    9.51869e+05   -5.81894e+04   -7.31093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09576e+04   -5.86330e+06    1.18273e+06   -4.68056e+06   -3.95308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12966e+02   -2.11312e+02    6.08234e+01    5.41158e-06

           Step           Time
       41920000    83840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18600e+04    5.94356e+04    4.10852e+04    3.66768e+03   -9.76147e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81318e+04    3.77372e+05    9.54294e+05   -5.81066e+04   -7.31346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10790e+04   -5.86440e+06    1.18495e+06   -4.67945e+06   -3.95304e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13553e+02   -2.10711e+02    5.06846e+01    5.47787e-06

Writing checkpoint, step 41922900 at Thu Sep 12 15:35:34 2024


           Step           Time
       41925000    83850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17368e+04    5.98787e+04    4.11085e+04    3.63038e+03   -9.85496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81434e+04    3.78042e+05    9.51237e+05   -5.81624e+04   -7.30997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15122e+04   -5.86270e+06    1.17915e+06   -4.68355e+06   -3.95293e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12017e+02   -2.11116e+02    4.12763e+01    5.46501e-06

           Step           Time
       41930000    83860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15055e+04    6.01995e+04    4.09018e+04    3.64428e+03   -9.62946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83397e+04    3.77798e+05    9.46829e+05   -5.82135e+04   -7.30467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10476e+04   -5.86225e+06    1.18143e+06   -4.68082e+06   -3.95279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12620e+02   -2.11487e+02    3.33513e+01    5.45980e-06

           Step           Time
       41935000    83870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14245e+04    6.06087e+04    4.14503e+04    3.74221e+03   -9.63312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84684e+04    3.76901e+05    9.48790e+05   -5.80986e+04   -7.30174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09511e+04   -5.85713e+06    1.18357e+06   -4.67356e+06   -3.95274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.10654e+02    4.13348e+01    5.47080e-06

           Step           Time
       41940000    83880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19952e+04    5.99804e+04    4.13772e+04    3.60721e+03   -9.72133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81863e+04    3.77397e+05    9.45877e+05   -5.81496e+04   -7.30029e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11094e+04   -5.85863e+06    1.18207e+06   -4.67656e+06   -3.95269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12789e+02   -2.11023e+02   -6.65117e+00    5.37392e-06

           Step           Time
       41945000    83890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16201e+04    6.00944e+04    4.08192e+04    3.46767e+03   -9.74419e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83282e+04    3.77778e+05    9.44514e+05   -5.81434e+04   -7.30194e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12472e+04   -5.86196e+06    1.17983e+06   -4.68213e+06   -3.95251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12197e+02   -2.10978e+02   -5.79067e+01    5.35370e-06

           Step           Time
       41950000    83900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20351e+04    6.02109e+04    4.09696e+04    3.64165e+03   -9.69058e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83282e+04    3.77540e+05    9.48077e+05   -5.81461e+04   -7.30465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12838e+04   -5.86040e+06    1.18516e+06   -4.67524e+06   -3.95249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13608e+02   -2.10998e+02   -5.49613e-01    5.34468e-06

           Step           Time
       41955000    83910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17966e+04    5.97821e+04    4.11458e+04    3.68623e+03   -9.55533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82494e+04    3.77423e+05    9.48827e+05   -5.81029e+04   -7.30196e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11596e+04   -5.85755e+06    1.18436e+06   -4.67319e+06   -3.95247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13397e+02   -2.10685e+02    4.04291e+01    5.40218e-06

           Step           Time
       41960000    83920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14197e+04    6.01443e+04    4.09036e+04    3.86942e+03   -9.46406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82959e+04    3.77610e+05    9.47624e+05   -5.81972e+04   -7.30636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11758e+04   -5.86298e+06    1.18657e+06   -4.67641e+06   -3.95237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13981e+02   -2.11368e+02    2.41805e+01    5.38753e-06

           Step           Time
       41965000    83930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17111e+04    6.00077e+04    4.08709e+04    3.55199e+03   -9.54621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82637e+04    3.77451e+05    9.47274e+05   -5.81031e+04   -7.30605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10092e+04   -5.86356e+06    1.18223e+06   -4.68133e+06   -3.95230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.10686e+02   -3.37923e+01    5.47274e-06

           Step           Time
       41970000    83940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20028e+04    6.02289e+04    4.11403e+04    3.61317e+03   -9.59047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80926e+04    3.77174e+05    9.47917e+05   -5.81822e+04   -7.30505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08104e+04   -5.86184e+06    1.18323e+06   -4.67861e+06   -3.95212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13099e+02   -2.11259e+02   -9.94668e+00    5.37258e-06

           Step           Time
       41975000    83950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20927e+04    6.01657e+04    4.10018e+04    3.80461e+03   -9.43986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79673e+04    3.77762e+05    9.49534e+05   -5.80312e+04   -7.30149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09892e+04   -5.85564e+06    1.18114e+06   -4.67451e+06   -3.95203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12543e+02   -2.10165e+02   -2.82398e+01    5.36160e-06

           Step           Time
       41980000    83960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16409e+04    5.96487e+04    4.08156e+04    3.75533e+03   -9.45897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81727e+04    3.78098e+05    9.46251e+05   -5.81213e+04   -7.30473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11841e+04   -5.86274e+06    1.18429e+06   -4.67845e+06   -3.95207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13379e+02   -2.10818e+02   -1.22077e+01    5.46310e-06

           Step           Time
       41985000    83970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16163e+04    5.97551e+04    4.11938e+04    3.70701e+03   -9.59751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82714e+04    3.78197e+05    9.52063e+05   -5.81291e+04   -7.31576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10900e+04   -5.86759e+06    1.18289e+06   -4.68470e+06   -3.95206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.10874e+02    3.48291e+01    5.46702e-06

           Step           Time
       41990000    83980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15714e+04    6.03771e+04    4.16378e+04    3.60756e+03   -9.76029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81757e+04    3.78330e+05    9.52068e+05   -5.82142e+04   -7.31177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08898e+04   -5.86308e+06    1.18457e+06   -4.67852e+06   -3.95186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.11491e+02    5.07737e+01    5.42189e-06

           Step           Time
       41995000    83990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15633e+04    6.00747e+04    4.10287e+04    3.54344e+03   -9.65628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83815e+04    3.78356e+05    9.48186e+05   -5.80781e+04   -7.30594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15746e+04   -5.86097e+06    1.18204e+06   -4.67893e+06   -3.95177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12782e+02   -2.10505e+02   -1.41792e+01    5.41712e-06

           Step           Time
       42000000    84000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16131e+04    6.00505e+04    4.10983e+04    3.69220e+03   -9.66287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82171e+04    3.78442e+05    9.44168e+05   -5.81689e+04   -7.30245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07518e+04   -5.86225e+06    1.18231e+06   -4.67995e+06   -3.95172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.11163e+02   -2.88383e+01    5.42140e-06

           Step           Time
       42005000    84010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18072e+04    6.06052e+04    4.11481e+04    3.72140e+03   -9.57002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80171e+04    3.77304e+05    9.48063e+05   -5.81510e+04   -7.30573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12404e+04   -5.86154e+06    1.18351e+06   -4.67803e+06   -3.95156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.11033e+02    6.02595e-02    5.30167e-06

           Step           Time
       42010000    84020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15668e+04    6.05523e+04    4.09329e+04    3.78858e+03   -9.51158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82985e+04    3.77312e+05    9.50348e+05   -5.81632e+04   -7.30733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11485e+04   -5.86106e+06    1.18298e+06   -4.67808e+06   -3.95136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.11122e+02    5.12080e+01    5.36002e-06

           Step           Time
       42015000    84030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12812e+04    5.97345e+04    4.14950e+04    3.71266e+03   -9.82769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84422e+04    3.77357e+05    9.51300e+05   -5.81997e+04   -7.31010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07548e+04   -5.86405e+06    1.18494e+06   -4.67912e+06   -3.95140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13549e+02   -2.11386e+02    6.53904e+01    5.43033e-06

           Step           Time
       42020000    84040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12367e+04    5.97826e+04    4.12220e+04    3.64815e+03   -9.71151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80869e+04    3.77690e+05    9.45071e+05   -5.81759e+04   -7.30508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11240e+04   -5.86511e+06    1.17721e+06   -4.68789e+06   -3.95125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11505e+02   -2.11213e+02   -6.30676e+01    5.35448e-06

           Step           Time
       42025000    84050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17839e+04    5.98472e+04    4.12250e+04    3.66936e+03   -9.52191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84893e+04    3.77372e+05    9.50604e+05   -5.80575e+04   -7.30901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08733e+04   -5.86272e+06    1.18578e+06   -4.67694e+06   -3.95118e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13773e+02   -2.10356e+02    3.98207e+01    5.36920e-06

           Step           Time
       42030000    84060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17184e+04    5.98883e+04    4.13616e+04    3.74784e+03   -9.60227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82824e+04    3.78106e+05    9.47614e+05   -5.80868e+04   -7.30448e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12316e+04   -5.86022e+06    1.18556e+06   -4.67466e+06   -3.95106e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13715e+02   -2.10568e+02   -2.94831e+01    5.38752e-06

           Step           Time
       42035000    84070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18180e+04    6.02674e+04    4.11707e+04    3.71980e+03   -9.57096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83457e+04    3.76779e+05    9.48358e+05   -5.82181e+04   -7.30513e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10074e+04   -5.86145e+06    1.17836e+06   -4.68309e+06   -3.95092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11809e+02   -2.11520e+02    2.49760e+01    5.40601e-06

           Step           Time
       42040000    84080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15563e+04    6.02964e+04    4.13767e+04    3.75641e+03   -9.67648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83892e+04    3.77771e+05    9.46869e+05   -5.82030e+04   -7.30106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11093e+04   -5.85781e+06    1.18403e+06   -4.67378e+06   -3.95083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13309e+02   -2.11410e+02    1.69315e+01    5.38210e-06

           Step           Time
       42045000    84090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16935e+04    6.07907e+04    4.09518e+04    3.76658e+03   -9.66646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82294e+04    3.77179e+05    9.48699e+05   -5.80883e+04   -7.30051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09389e+04   -5.85601e+06    1.18282e+06   -4.67319e+06   -3.95074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12990e+02   -2.10579e+02    2.60026e+01    5.39257e-06

           Step           Time
       42050000    84100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17247e+04    5.99834e+04    4.08761e+04    3.81684e+03   -9.56146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82053e+04    3.78334e+05    9.47503e+05   -5.81186e+04   -7.30444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09811e+04   -5.86070e+06    1.18307e+06   -4.67763e+06   -3.95069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.10798e+02   -2.06581e+01    5.33931e-06

           Step           Time
       42055000    84110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12709e+04    6.00720e+04    4.10001e+04    3.79816e+03   -9.58008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83750e+04    3.78316e+05    9.49671e+05   -5.81283e+04   -7.30849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13577e+04   -5.86234e+06    1.18093e+06   -4.68141e+06   -3.95058e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12488e+02   -2.10869e+02    1.90782e+01    5.35935e-06

           Step           Time
       42060000    84120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15684e+04    5.98802e+04    4.08005e+04    3.51280e+03   -9.59785e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86366e+04    3.78926e+05    9.52797e+05   -5.81913e+04   -7.31303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07669e+04   -5.86393e+06    1.18311e+06   -4.68082e+06   -3.95051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.11326e+02    7.45806e+01    5.41875e-06

           Step           Time
       42065000    84130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15980e+04    5.97389e+04    4.11708e+04    3.58355e+03   -9.60427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82432e+04    3.78658e+05    9.44398e+05   -5.81199e+04   -7.30177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09421e+04   -5.86117e+06    1.18339e+06   -4.67777e+06   -3.95048e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13140e+02   -2.10807e+02   -6.12703e+01    5.35548e-06

           Step           Time
       42070000    84140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12273e+04    5.93695e+04    4.11183e+04    3.53298e+03   -9.62746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84379e+04    3.78685e+05    9.49980e+05   -5.81492e+04   -7.31003e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10017e+04   -5.86445e+06    1.17978e+06   -4.68467e+06   -3.95035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12184e+02   -2.11020e+02    3.11556e+01    5.41031e-06

           Step           Time
       42075000    84150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16532e+04    5.96723e+04    4.10355e+04    3.54018e+03   -9.52583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81942e+04    3.78020e+05    9.43726e+05   -5.81924e+04   -7.30036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15181e+04   -5.86072e+06    1.18282e+06   -4.67790e+06   -3.95030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12988e+02   -2.11333e+02   -1.81058e+01    5.41980e-06

           Step           Time
       42080000    84160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19983e+04    6.00037e+04    4.10304e+04    3.65157e+03   -9.68247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82799e+04    3.77782e+05    9.50436e+05   -5.81922e+04   -7.30549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13218e+04   -5.85886e+06    1.18621e+06   -4.67265e+06   -3.95023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13886e+02   -2.11332e+02    5.90102e+01    5.43391e-06

           Step           Time
       42085000    84170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16391e+04    6.02397e+04    4.10173e+04    3.59357e+03   -9.55897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81265e+04    3.78480e+05    9.48173e+05   -5.81367e+04   -7.30702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10530e+04   -5.86239e+06    1.18284e+06   -4.67955e+06   -3.95005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12994e+02   -2.10929e+02   -1.62487e+01    5.33354e-06

           Step           Time
       42090000    84180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18092e+04    5.98511e+04    4.10980e+04    3.63394e+03   -9.78703e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82388e+04    3.78506e+05    9.49932e+05   -5.81574e+04   -7.30798e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10290e+04   -5.86182e+06    1.18218e+06   -4.67964e+06   -3.94997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12821e+02   -2.11079e+02    4.14630e+01    5.44876e-06

Writing checkpoint, step 42091000 at Thu Sep 12 15:50:34 2024


           Step           Time
       42095000    84190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12616e+04    6.07698e+04    4.09177e+04    3.76701e+03   -9.69777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82174e+04    3.77822e+05    9.55019e+05   -5.80994e+04   -7.31675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06111e+04   -5.86616e+06    1.18444e+06   -4.68172e+06   -3.94988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.10659e+02    7.20363e+01    5.36167e-06

           Step           Time
       42100000    84200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18209e+04    5.95857e+04    4.09726e+04    3.61016e+03   -9.64562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83430e+04    3.78119e+05    9.45570e+05   -5.81470e+04   -7.30298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09769e+04   -5.86177e+06    1.18433e+06   -4.67744e+06   -3.94982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13389e+02   -2.11004e+02   -6.74541e+00    5.37105e-06

           Step           Time
       42105000    84210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19323e+04    5.98801e+04    4.07256e+04    3.70832e+03   -9.59386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82980e+04    3.78402e+05    9.48752e+05   -5.80986e+04   -7.30916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14205e+04   -5.86374e+06    1.18140e+06   -4.68234e+06   -3.94962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12612e+02   -2.10654e+02   -1.12993e+01    5.45234e-06

           Step           Time
       42110000    84220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16935e+04    6.04131e+04    4.07735e+04    3.66062e+03   -9.62814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83580e+04    3.78287e+05    9.47932e+05   -5.80946e+04   -7.30193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11188e+04   -5.85742e+06    1.18420e+06   -4.67322e+06   -3.94960e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13355e+02   -2.10624e+02    6.97939e+00    5.41174e-06

           Step           Time
       42115000    84230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16367e+04    6.01706e+04    4.06719e+04    3.68701e+03   -9.48763e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82797e+04    3.77718e+05    9.47540e+05   -5.81988e+04   -7.30741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08403e+04   -5.86455e+06    1.18164e+06   -4.68291e+06   -3.94954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.11380e+02   -1.05041e+01    5.25827e-06

           Step           Time
       42120000    84240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20717e+04    5.98353e+04    4.10669e+04    3.55370e+03   -9.45585e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81706e+04    3.78134e+05    9.49102e+05   -5.82439e+04   -7.30708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08205e+04   -5.86203e+06    1.18296e+06   -4.67906e+06   -3.94942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.11707e+02    4.07169e+01    5.37828e-06

           Step           Time
       42125000    84250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19384e+04    6.04839e+04    4.09914e+04    3.72934e+03   -9.49197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80933e+04    3.78380e+05    9.47545e+05   -5.80613e+04   -7.30193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11306e+04   -5.85719e+06    1.18429e+06   -4.67290e+06   -3.94937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.10383e+02   -1.82344e+01    5.39884e-06

           Step           Time
       42130000    84260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16432e+04    6.03145e+04    4.07089e+04    3.87346e+03   -9.48271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82545e+04    3.78391e+05    9.44582e+05   -5.81241e+04   -7.30220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08688e+04   -5.86117e+06    1.18434e+06   -4.67682e+06   -3.94928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.10838e+02   -3.93367e+01    5.35967e-06

           Step           Time
       42135000    84270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14127e+04    5.99798e+04    4.11766e+04    3.71470e+03   -9.46829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84429e+04    3.77775e+05    9.46384e+05   -5.81823e+04   -7.30118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09323e+04   -5.85901e+06    1.18660e+06   -4.67241e+06   -3.94918e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13990e+02   -2.11260e+02    1.56573e+01    5.46375e-06

           Step           Time
       42140000    84280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15262e+04    6.04498e+04    4.09457e+04    3.66913e+03   -9.76505e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80445e+04    3.77642e+05    9.46656e+05   -5.81238e+04   -7.30446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09650e+04   -5.86245e+06    1.18551e+06   -4.67694e+06   -3.94904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13701e+02   -2.10835e+02   -4.54121e+01    5.37957e-06

           Step           Time
       42145000    84290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17055e+04    6.01515e+04    4.10020e+04    3.69179e+03   -9.51962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83504e+04    3.78108e+05    9.47872e+05   -5.81504e+04   -7.30645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08716e+04   -5.86237e+06    1.18199e+06   -4.68038e+06   -3.94898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.11029e+02    1.89168e+01    5.36295e-06

           Step           Time
       42150000    84300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15988e+04    6.06695e+04    4.07802e+04    3.76936e+03   -9.48868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84155e+04    3.77981e+05    9.44599e+05   -5.81229e+04   -7.29968e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11821e+04   -5.85829e+06    1.18239e+06   -4.67590e+06   -3.94883e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12876e+02   -2.10829e+02   -2.30141e+01    5.41299e-06

           Step           Time
       42155000    84310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17143e+04    6.03263e+04    4.14738e+04    3.79961e+03   -9.83363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84042e+04    3.77763e+05    9.46214e+05   -5.81336e+04   -7.29753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14789e+04   -5.85432e+06    1.18471e+06   -4.66961e+06   -3.94879e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13490e+02   -2.10907e+02    3.20339e+01    5.40348e-06

           Step           Time
       42160000    84320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15867e+04    5.98611e+04    4.13317e+04    3.62305e+03   -9.59356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83767e+04    3.77852e+05    9.46937e+05   -5.81682e+04   -7.30275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10214e+04   -5.85992e+06    1.18493e+06   -4.67499e+06   -3.94886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13548e+02   -2.11158e+02    1.88979e+01    5.38901e-06

           Step           Time
       42165000    84330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14256e+04    5.98473e+04    4.08614e+04    3.75146e+03   -9.65365e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82485e+04    3.77643e+05    9.54085e+05   -5.82836e+04   -7.32012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10952e+04   -5.87109e+06    1.18438e+06   -4.68672e+06   -3.94863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13401e+02   -2.11995e+02    6.92493e+01    5.32226e-06

           Step           Time
       42170000    84340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15770e+04    6.05231e+04    4.07194e+04    3.74101e+03   -9.67240e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81276e+04    3.77858e+05    9.46681e+05   -5.80929e+04   -7.30213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10703e+04   -5.85960e+06    1.18570e+06   -4.67390e+06   -3.94857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13752e+02   -2.10612e+02   -1.54369e+01    5.36146e-06

           Step           Time
       42175000    84350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13078e+04    6.01413e+04    4.09380e+04    3.68771e+03   -9.46309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84354e+04    3.78433e+05    9.43592e+05   -5.81158e+04   -7.30078e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12921e+04   -5.86053e+06    1.18355e+06   -4.67698e+06   -3.94847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13182e+02   -2.10778e+02   -2.66232e+01    5.43766e-06

           Step           Time
       42180000    84360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20562e+04    6.07979e+04    4.10374e+04    3.77719e+03   -9.49615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81809e+04    3.77848e+05    9.44831e+05   -5.81256e+04   -7.30264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11890e+04   -5.86054e+06    1.18443e+06   -4.67611e+06   -3.94829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13415e+02   -2.10849e+02   -1.72360e+01    5.39479e-06

           Step           Time
       42185000    84370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19788e+04    6.04181e+04    4.12475e+04    3.75845e+03   -9.60022e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83502e+04    3.77106e+05    9.43174e+05   -5.81020e+04   -7.29479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11433e+04   -5.85531e+06    1.18272e+06   -4.67259e+06   -3.94827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.10678e+02   -4.29529e+01    5.40747e-06

           Step           Time
       42190000    84380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09755e+04    5.97091e+04    4.09829e+04    3.75318e+03   -9.39091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84140e+04    3.78746e+05    9.50032e+05   -5.81838e+04   -7.30886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13863e+04   -5.86244e+06    1.18169e+06   -4.68075e+06   -3.94821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12691e+02   -2.11271e+02    5.77518e+01    5.33887e-06

           Step           Time
       42195000    84390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17257e+04    6.04411e+04    4.12228e+04    3.59978e+03   -9.57062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83046e+04    3.76653e+05    9.43819e+05   -5.81451e+04   -7.29590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07498e+04   -5.85710e+06    1.18166e+06   -4.67545e+06   -3.94814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12681e+02   -2.10990e+02    1.00170e+01    5.49090e-06

           Step           Time
       42200000    84400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14438e+04    6.00444e+04    4.11397e+04    3.73456e+03   -9.56312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81760e+04    3.78570e+05    9.46505e+05   -5.81567e+04   -7.30701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11649e+04   -5.86395e+06    1.18373e+06   -4.68022e+06   -3.94805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.11074e+02   -4.88486e+01    5.49424e-06

           Step           Time
       42205000    84410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17366e+04    5.97677e+04    4.11085e+04    3.69803e+03   -9.59414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84319e+04    3.77753e+05    9.44236e+05   -5.80828e+04   -7.29495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13747e+04   -5.85452e+06    1.17971e+06   -4.67481e+06   -3.94791e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12167e+02   -2.10539e+02   -7.56764e+00    5.37793e-06

           Step           Time
       42210000    84420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13730e+04    6.04459e+04    4.11269e+04    3.65926e+03   -9.68289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84480e+04    3.78718e+05    9.46772e+05   -5.81973e+04   -7.30225e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11471e+04   -5.85844e+06    1.18385e+06   -4.67459e+06   -3.94784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.11369e+02    3.67297e+01    5.31446e-06

           Step           Time
       42215000    84430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17472e+04    5.96332e+04    4.14998e+04    3.70552e+03   -9.76164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81001e+04    3.77948e+05    9.46417e+05   -5.81448e+04   -7.30030e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13388e+04   -5.85781e+06    1.18385e+06   -4.67397e+06   -3.94779e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.10988e+02   -3.58113e+01    5.30262e-06

           Step           Time
       42220000    84440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17162e+04    5.96976e+04    4.11930e+04    3.67341e+03   -9.64990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82143e+04    3.78757e+05    9.44304e+05   -5.81385e+04   -7.30349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09980e+04   -5.86272e+06    1.18366e+06   -4.67906e+06   -3.94773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13211e+02   -2.10942e+02   -5.74393e+01    5.31165e-06

           Step           Time
       42225000    84450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21244e+04    6.00258e+04    4.10893e+04    3.72384e+03   -9.71496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82925e+04    3.76991e+05    9.45451e+05   -5.81106e+04   -7.29666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12932e+04   -5.85550e+06    1.18542e+06   -4.67007e+06   -3.94767e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13678e+02   -2.10740e+02   -1.92371e+01    5.34579e-06

           Step           Time
       42230000    84460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18364e+04    6.05127e+04    4.15974e+04    3.75738e+03   -9.77488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81923e+04    3.76939e+05    9.49536e+05   -5.81024e+04   -7.30283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09345e+04   -5.85741e+06    1.18353e+06   -4.67388e+06   -3.94749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.10681e+02    2.21496e+01    5.36023e-06

           Step           Time
       42235000    84470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13922e+04    6.01164e+04    4.12435e+04    3.66636e+03   -9.60448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84339e+04    3.77295e+05    9.45862e+05   -5.81315e+04   -7.30043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09768e+04   -5.85918e+06    1.18298e+06   -4.67620e+06   -3.94750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13031e+02   -2.10892e+02   -3.97156e+00    5.41192e-06

           Step           Time
       42240000    84480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18697e+04    6.00588e+04    4.10405e+04    3.78913e+03   -9.58293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82956e+04    3.77615e+05    9.46824e+05   -5.82179e+04   -7.30021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10112e+04   -5.85751e+06    1.17930e+06   -4.67821e+06   -3.94728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12059e+02   -2.11518e+02    1.90211e+01    5.30076e-06

           Step           Time
       42245000    84490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17892e+04    6.06441e+04    4.07457e+04    3.66060e+03   -9.45908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79879e+04    3.77123e+05    9.48132e+05   -5.81198e+04   -7.29907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11703e+04   -5.85540e+06    1.18415e+06   -4.67124e+06   -3.94725e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13342e+02   -2.10807e+02   -1.43126e+00    5.36716e-06

           Step           Time
       42250000    84500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18527e+04    5.98021e+04    4.09234e+04    3.71440e+03   -9.63416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83315e+04    3.78013e+05    9.44703e+05   -5.81937e+04   -7.30427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10260e+04   -5.86373e+06    1.18282e+06   -4.68091e+06   -3.94717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12990e+02   -2.11343e+02   -4.45038e+01    5.30976e-06

           Step           Time
       42255000    84510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12771e+04    5.99673e+04    4.11969e+04    3.55533e+03   -9.63034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82813e+04    3.78088e+05    9.46122e+05   -5.82216e+04   -7.30506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09056e+04   -5.86352e+06    1.18296e+06   -4.68056e+06   -3.94705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13027e+02   -2.11545e+02   -3.46836e+00    5.34903e-06

Writing checkpoint, step 42259400 at Thu Sep 12 16:05:33 2024


           Step           Time
       42260000    84520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19048e+04    6.00759e+04    4.07804e+04    3.64385e+03   -9.56865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80112e+04    3.78170e+05    9.51071e+05   -5.81606e+04   -7.30958e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12879e+04   -5.86237e+06    1.18117e+06   -4.68120e+06   -3.94693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12553e+02   -2.11103e+02    6.30876e+01    5.20770e-06

           Step           Time
       42265000    84530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15445e+04    5.94874e+04    4.09720e+04    3.80926e+03   -9.40646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.87080e+04    3.78097e+05    9.45997e+05   -5.82009e+04   -7.30500e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08936e+04   -5.86310e+06    1.18323e+06   -4.67987e+06   -3.94686e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13099e+02   -2.11395e+02    3.69044e+01    5.38029e-06

           Step           Time
       42270000    84540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14801e+04    6.03666e+04    4.12739e+04    3.70826e+03   -9.54656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84077e+04    3.77771e+05    9.50108e+05   -5.81669e+04   -7.30599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11761e+04   -5.85942e+06    1.18101e+06   -4.67841e+06   -3.94666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12509e+02   -2.11149e+02    3.44247e+01    5.27359e-06

           Step           Time
       42275000    84550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18619e+04    6.02350e+04    4.10772e+04    3.74607e+03   -9.67741e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82856e+04    3.77981e+05    9.43242e+05   -5.81962e+04   -7.30089e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09932e+04   -5.86134e+06    1.18354e+06   -4.67780e+06   -3.94662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13179e+02   -2.11361e+02   -3.93145e+01    5.27643e-06

           Step           Time
       42280000    84560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18039e+04    6.02812e+04    4.11816e+04    3.65649e+03   -9.68934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83089e+04    3.77566e+05    9.42648e+05   -5.81744e+04   -7.29597e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07868e+04   -5.85760e+06    1.18459e+06   -4.67301e+06   -3.94651e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13457e+02   -2.11203e+02   -2.63001e+01    5.38297e-06

           Step           Time
       42285000    84570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18452e+04    5.96227e+04    4.09240e+04    3.70815e+03   -9.56210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85391e+04    3.77769e+05    9.44473e+05   -5.80938e+04   -7.29506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10724e+04   -5.85476e+06    1.18438e+06   -4.67038e+06   -3.94646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13402e+02   -2.10619e+02   -8.66587e+00    5.30793e-06

           Step           Time
       42290000    84580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15170e+04    5.96589e+04    4.11623e+04    3.53711e+03   -9.70080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85100e+04    3.77856e+05    9.45084e+05   -5.80931e+04   -7.30256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10523e+04   -5.86198e+06    1.18179e+06   -4.68019e+06   -3.94636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.10613e+02   -5.58589e+01    5.40085e-06

           Step           Time
       42295000    84590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17205e+04    6.04885e+04    4.09521e+04    3.78503e+03   -9.62816e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83164e+04    3.77131e+05    9.54665e+05   -5.82857e+04   -7.31326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08912e+04   -5.86323e+06    1.18186e+06   -4.68136e+06   -3.94619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.12011e+02    1.08734e+02    5.29360e-06

           Step           Time
       42300000    84600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14716e+04    6.06121e+04    4.09680e+04    3.63715e+03   -9.35264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84333e+04    3.77146e+05    9.49041e+05   -5.82512e+04   -7.30719e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11587e+04   -5.86232e+06    1.18594e+06   -4.67639e+06   -3.94612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13814e+02   -2.11760e+02    7.14785e+01    5.28510e-06

           Step           Time
       42305000    84610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20192e+04    6.04665e+04    4.10033e+04    3.80506e+03   -9.47317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82514e+04    3.77563e+05    9.48535e+05   -5.81386e+04   -7.30476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06702e+04   -5.86006e+06    1.18107e+06   -4.67899e+06   -3.94597e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12525e+02   -2.10943e+02   -4.05444e+01    5.27714e-06

           Step           Time
       42310000    84620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19536e+04    6.01297e+04    4.12957e+04    3.62629e+03   -9.69057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84272e+04    3.77814e+05    9.52766e+05   -5.81851e+04   -7.31123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08708e+04   -5.86223e+06    1.18194e+06   -4.68029e+06   -3.94592e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12756e+02   -2.11281e+02    9.23432e+01    5.24368e-06

           Step           Time
       42315000    84630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18252e+04    5.99631e+04    4.12637e+04    3.67119e+03   -9.64827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80967e+04    3.78818e+05    9.51160e+05   -5.82096e+04   -7.31230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07040e+04   -5.86466e+06    1.17929e+06   -4.68536e+06   -3.94585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12055e+02   -2.11458e+02    1.79747e+01    5.28826e-06

           Step           Time
       42320000    84640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11341e+04    5.97823e+04    4.10604e+04    3.69919e+03   -9.66638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84160e+04    3.78696e+05    9.43609e+05   -5.81696e+04   -7.30110e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08856e+04   -5.86166e+06    1.18331e+06   -4.67834e+06   -3.94585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.11168e+02   -1.93451e+01    5.34487e-06

           Step           Time
       42325000    84650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13938e+04    6.09028e+04    4.10346e+04    3.60820e+03   -9.70049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85358e+04    3.77986e+05    9.48377e+05   -5.81033e+04   -7.30087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13978e+04   -5.85543e+06    1.18248e+06   -4.67295e+06   -3.94567e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.10688e+02    6.91393e+01    5.33173e-06

           Step           Time
       42330000    84660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15835e+04    5.95416e+04    4.09359e+04    3.79906e+03   -9.66668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83817e+04    3.77945e+05    9.42310e+05   -5.81259e+04   -7.30150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11999e+04   -5.86360e+06    1.18259e+06   -4.68101e+06   -3.94562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.10851e+02   -9.34802e+01    5.28830e-06

           Step           Time
       42335000    84670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16353e+04    6.05761e+04    4.09297e+04    3.68802e+03   -9.65626e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83030e+04    3.77695e+05    9.49124e+05   -5.81651e+04   -7.30941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08409e+04   -5.86444e+06    1.18014e+06   -4.68429e+06   -3.94548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12281e+02   -2.11135e+02    2.55094e+01    5.24633e-06

           Step           Time
       42340000    84680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.08876e+04    5.95562e+04    4.08074e+04    3.59789e+03   -9.61856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82053e+04    3.78809e+05    9.49597e+05   -5.81468e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14589e+04   -5.86017e+06    1.18047e+06   -4.67970e+06   -3.94550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12366e+02   -2.11003e+02    2.10825e+01    5.23407e-06

           Step           Time
       42345000    84690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13110e+04    5.98289e+04    4.11101e+04    3.65879e+03   -9.68350e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82028e+04    3.78472e+05    9.50737e+05   -5.82310e+04   -7.30982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12691e+04   -5.86315e+06    1.18266e+06   -4.68049e+06   -3.94534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12945e+02   -2.11613e+02    4.76175e+01    5.31743e-06

           Step           Time
       42350000    84700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17421e+04    5.99452e+04    4.11260e+04    3.61632e+03   -9.49905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81087e+04    3.79005e+05    9.46690e+05   -5.81237e+04   -7.30581e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12000e+04   -5.86200e+06    1.18063e+06   -4.68137e+06   -3.94528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12410e+02   -2.10835e+02   -2.92533e+01    5.23583e-06

           Step           Time
       42355000    84710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15226e+04    6.05256e+04    4.10520e+04    3.60663e+03   -9.55307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81810e+04    3.77395e+05    9.46534e+05   -5.81407e+04   -7.30158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14246e+04   -5.85903e+06    1.18371e+06   -4.67532e+06   -3.94520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13224e+02   -2.10958e+02    3.50523e+01    5.31336e-06

           Step           Time
       42360000    84720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16541e+04    6.00327e+04    4.12509e+04    3.72405e+03   -9.48648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82839e+04    3.77276e+05    9.51350e+05   -5.81240e+04   -7.30688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11888e+04   -5.85973e+06    1.18409e+06   -4.67564e+06   -3.94508e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13326e+02   -2.10837e+02    2.86837e+01    5.32872e-06

           Step           Time
       42365000    84730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18341e+04    5.95658e+04    4.11542e+04    3.57981e+03   -9.63623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82257e+04    3.78243e+05    9.49927e+05   -5.81251e+04   -7.30805e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13800e+04   -5.86190e+06    1.17934e+06   -4.68256e+06   -3.94491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12069e+02   -2.10845e+02    9.17723e+00    5.26390e-06

           Step           Time
       42370000    84740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18724e+04    6.03588e+04    4.12663e+04    3.59981e+03   -9.55833e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82918e+04    3.77656e+05    9.46253e+05   -5.81462e+04   -7.29895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10739e+04   -5.85628e+06    1.18429e+06   -4.67199e+06   -3.94490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13379e+02   -2.10998e+02    2.26358e+01    5.34582e-06

           Step           Time
       42375000    84750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17680e+04    5.99642e+04    4.14408e+04    3.65526e+03   -9.70223e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81484e+04    3.77538e+05    9.46036e+05   -5.81306e+04   -7.30558e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09661e+04   -5.86390e+06    1.18305e+06   -4.68085e+06   -3.94477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.10885e+02   -6.51294e+01    5.31152e-06

           Step           Time
       42380000    84760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15374e+04    5.97148e+04    4.10155e+04    3.75064e+03   -9.67476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82134e+04    3.78732e+05    9.44171e+05   -5.81235e+04   -7.30065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13108e+04   -5.86000e+06    1.18244e+06   -4.67757e+06   -3.94465e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12888e+02   -2.10834e+02   -4.95989e+01    5.28300e-06

           Step           Time
       42385000    84770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11334e+04    6.01981e+04    4.14188e+04    3.63772e+03   -9.63732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85949e+04    3.79033e+05    9.52047e+05   -5.82408e+04   -7.31218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13374e+04   -5.86266e+06    1.18338e+06   -4.67928e+06   -3.94456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.11684e+02    1.13356e+02    5.30378e-06

           Step           Time
       42390000    84780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18499e+04    5.99022e+04    4.10101e+04    3.65754e+03   -9.56482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80681e+04    3.77859e+05    9.47912e+05   -5.81255e+04   -7.30262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12530e+04   -5.85880e+06    1.18272e+06   -4.67608e+06   -3.94451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.10849e+02   -3.26283e+01    5.38236e-06

           Step           Time
       42395000    84790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23261e+04    6.02472e+04    4.10209e+04    3.80575e+03   -9.81431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81664e+04    3.77584e+05    9.48596e+05   -5.81538e+04   -7.30649e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09693e+04   -5.86174e+06    1.18434e+06   -4.67740e+06   -3.94450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13392e+02   -2.11053e+02    6.89217e+00    5.30531e-06

           Step           Time
       42400000    84800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12682e+04    6.02818e+04    4.10316e+04    3.63463e+03   -9.68674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80114e+04    3.77532e+05    9.49239e+05   -5.81500e+04   -7.30830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12684e+04   -5.86387e+06    1.18332e+06   -4.68055e+06   -3.94444e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.11026e+02   -6.76132e-01    5.26207e-06

           Step           Time
       42405000    84810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18457e+04    5.99539e+04    4.10600e+04    3.69887e+03   -9.40029e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80707e+04    3.78543e+05    9.45879e+05   -5.81091e+04   -7.30387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11181e+04   -5.86121e+06    1.18673e+06   -4.67448e+06   -3.94432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14024e+02   -2.10729e+02   -3.56670e+00    5.29300e-06

           Step           Time
       42410000    84820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17033e+04    6.05253e+04    4.10179e+04    3.78024e+03   -9.64702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82783e+04    3.77796e+05    9.45244e+05   -5.81965e+04   -7.30052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10159e+04   -5.85900e+06    1.18433e+06   -4.67467e+06   -3.94416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.11363e+02   -5.57978e+00    5.31334e-06

           Step           Time
       42415000    84830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17890e+04    6.00432e+04    4.10886e+04    3.85339e+03   -9.64413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80469e+04    3.78816e+05    9.43864e+05   -5.82071e+04   -7.30211e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12607e+04   -5.86120e+06    1.18233e+06   -4.67888e+06   -3.94409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12858e+02   -2.11440e+02   -2.10495e+01    5.37760e-06

           Step           Time
       42420000    84840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16923e+04    6.05238e+04    4.08561e+04    3.55428e+03   -9.52398e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81076e+04    3.78362e+05    9.45726e+05   -5.81177e+04   -7.30645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13462e+04   -5.86393e+06    1.18124e+06   -4.68269e+06   -3.94398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12570e+02   -2.10791e+02   -5.13913e+01    5.22713e-06

           Step           Time
       42425000    84850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13038e+04    6.02052e+04    4.10923e+04    3.63523e+03   -9.72091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83655e+04    3.78272e+05    9.46311e+05   -5.81107e+04   -7.30300e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11608e+04   -5.86049e+06    1.18874e+06   -4.67175e+06   -3.94404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14554e+02   -2.10741e+02   -6.35847e+00    5.32138e-06

Writing checkpoint, step 42428000 at Thu Sep 12 16:20:34 2024


           Step           Time
       42430000    84860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22015e+04    6.02570e+04    4.08393e+04    3.59133e+03   -9.69118e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79865e+04    3.77870e+05    9.48414e+05   -5.81545e+04   -7.30388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11221e+04   -5.85944e+06    1.18140e+06   -4.67804e+06   -3.94386e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12615e+02   -2.11058e+02   -8.30186e+00    5.32089e-06

           Step           Time
       42435000    84870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18222e+04    6.02129e+04    4.08637e+04    3.77221e+03   -9.41345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83487e+04    3.77555e+05    9.42568e+05   -5.81200e+04   -7.30113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08315e+04   -5.86269e+06    1.18351e+06   -4.67918e+06   -3.94378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.10808e+02   -4.14113e+01    5.36690e-06

           Step           Time
       42440000    84880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19302e+04    6.07306e+04    4.08526e+04    3.80461e+03   -9.63761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82682e+04    3.77722e+05    9.46392e+05   -5.80718e+04   -7.30014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11423e+04   -5.85700e+06    1.18426e+06   -4.67274e+06   -3.94361e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13369e+02   -2.10459e+02   -3.48356e+01    5.27587e-06

           Step           Time
       42445000    84890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15333e+04    6.03791e+04    4.09196e+04    3.63382e+03   -9.74256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81688e+04    3.78423e+05    9.47816e+05   -5.81431e+04   -7.30626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11054e+04   -5.86217e+06    1.18188e+06   -4.68029e+06   -3.94356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.10976e+02   -1.58566e+01    5.37353e-06

           Step           Time
       42450000    84900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12109e+04    5.93795e+04    4.13112e+04    3.55306e+03   -9.54832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83589e+04    3.78050e+05    9.49165e+05   -5.81860e+04   -7.31093e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09529e+04   -5.86668e+06    1.18225e+06   -4.68443e+06   -3.94359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.11287e+02    1.20116e+01    5.34260e-06

           Step           Time
       42455000    84910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15369e+04    6.03130e+04    4.14121e+04    3.68810e+03   -9.62045e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82651e+04    3.78392e+05    9.48577e+05   -5.81433e+04   -7.30738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11108e+04   -5.86185e+06    1.18557e+06   -4.67628e+06   -3.94341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13716e+02   -2.10977e+02   -1.50472e+01    5.40935e-06

           Step           Time
       42460000    84920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15755e+04    6.03993e+04    4.11583e+04    3.70023e+03   -9.67754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84119e+04    3.78195e+05    9.44819e+05   -5.81190e+04   -7.30330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11216e+04   -5.86171e+06    1.18229e+06   -4.67943e+06   -3.94328e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12848e+02   -2.10801e+02   -4.82358e+01    5.34019e-06

           Step           Time
       42465000    84930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13459e+04    5.98109e+04    4.09374e+04    3.52522e+03   -9.55775e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82148e+04    3.78348e+05    9.48893e+05   -5.80576e+04   -7.30910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10161e+04   -5.86463e+06    1.18727e+06   -4.67736e+06   -3.94333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14167e+02   -2.10356e+02    2.88547e+00    5.35803e-06

           Step           Time
       42470000    84940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14353e+04    5.96923e+04    4.10799e+04    3.65763e+03   -9.63977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82390e+04    3.78596e+05    9.46118e+05   -5.82121e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07874e+04   -5.86195e+06    1.17942e+06   -4.68253e+06   -3.94315e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12089e+02   -2.11476e+02    1.78004e+00    5.28783e-06

           Step           Time
       42475000    84950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14460e+04    6.02631e+04    4.10562e+04    3.57412e+03   -9.58384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82225e+04    3.77343e+05    9.52713e+05   -5.81777e+04   -7.31218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07042e+04   -5.86462e+06    1.18301e+06   -4.68162e+06   -3.94312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13039e+02   -2.11226e+02    5.22801e+01    5.38785e-06

           Step           Time
       42480000    84960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17632e+04    6.00845e+04    4.11727e+04    3.66781e+03   -9.71104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84588e+04    3.78287e+05    9.48252e+05   -5.81201e+04   -7.30763e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11400e+04   -5.86263e+06    1.17978e+06   -4.68285e+06   -3.94283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12185e+02   -2.10809e+02   -7.65129e+00    5.23020e-06

           Step           Time
       42485000    84970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15762e+04    5.98943e+04    4.11393e+04    3.79321e+03   -9.52308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81767e+04    3.78034e+05    9.47047e+05   -5.81719e+04   -7.30464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11508e+04   -5.86152e+06    1.18154e+06   -4.67998e+06   -3.94285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12651e+02   -2.11184e+02    1.12485e+01    5.35897e-06

           Step           Time
       42490000    84980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17077e+04    6.00305e+04    4.11678e+04    3.55370e+03   -9.63276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80196e+04    3.78323e+05    9.45154e+05   -5.81111e+04   -7.30113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10655e+04   -5.85985e+06    1.18024e+06   -4.67961e+06   -3.94286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12307e+02   -2.10744e+02   -3.36352e+01    5.30536e-06

           Step           Time
       42495000    84990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18123e+04    6.07449e+04    4.14801e+04    3.78432e+03   -9.84243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84066e+04    3.78159e+05    9.44046e+05   -5.81075e+04   -7.29903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10571e+04   -5.85749e+06    1.18624e+06   -4.67125e+06   -3.94273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13893e+02   -2.10718e+02   -1.18907e+01    5.34357e-06

           Step           Time
       42500000    85000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16466e+04    6.04373e+04    4.10490e+04    3.61061e+03   -9.74912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81909e+04    3.76926e+05    9.46744e+05   -5.81648e+04   -7.30139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13020e+04   -5.85940e+06    1.18185e+06   -4.67755e+06   -3.94261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12731e+02   -2.11133e+02    2.35392e+01    5.25796e-06

           Step           Time
       42505000    85010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19036e+04    6.01839e+04    4.10914e+04    3.79213e+03   -9.58528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80588e+04    3.77743e+05    9.44379e+05   -5.81551e+04   -7.30126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12905e+04   -5.86056e+06    1.18333e+06   -4.67723e+06   -3.94249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.11062e+02   -6.69538e+01    5.37417e-06

           Step           Time
       42510000    85020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19132e+04    6.05695e+04    4.11014e+04    3.56053e+03   -9.67975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82697e+04    3.77522e+05    9.46854e+05   -5.82663e+04   -7.30362e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07392e+04   -5.86104e+06    1.18000e+06   -4.68104e+06   -3.94238e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12242e+02   -2.11870e+02   -2.15986e+01    5.39714e-06

           Step           Time
       42515000    85030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13358e+04    6.03028e+04    4.07893e+04    3.57201e+03   -9.55230e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81933e+04    3.78334e+05    9.48619e+05   -5.82536e+04   -7.30674e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14027e+04   -5.86199e+06    1.18144e+06   -4.68055e+06   -3.94235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.11778e+02    2.48310e+01    5.34941e-06

           Step           Time
       42520000    85040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14169e+04    5.98880e+04    4.12993e+04    3.58022e+03   -9.44568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81276e+04    3.78588e+05    9.49826e+05   -5.81495e+04   -7.31026e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10407e+04   -5.86409e+06    1.18340e+06   -4.68069e+06   -3.94231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13142e+02   -2.11022e+02    1.76207e+01    5.30233e-06

           Step           Time
       42525000    85050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15453e+04    6.06784e+04    4.06160e+04    3.45723e+03   -9.65254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82883e+04    3.77133e+05    9.44189e+05   -5.81572e+04   -7.29895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12090e+04   -5.85964e+06    1.18049e+06   -4.67915e+06   -3.94218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12372e+02   -2.11078e+02   -9.46512e+00    5.29790e-06

           Step           Time
       42530000    85060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18015e+04    6.05285e+04    4.11211e+04    3.76534e+03   -9.59179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82252e+04    3.77081e+05    9.46523e+05   -5.81318e+04   -7.29926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12566e+04   -5.85669e+06    1.18278e+06   -4.67391e+06   -3.94221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.10893e+02   -4.14648e+00    5.47073e-06

           Step           Time
       42535000    85070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17052e+04    6.02129e+04    4.13089e+04    3.57152e+03   -9.64792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81071e+04    3.78099e+05    9.52721e+05   -5.82449e+04   -7.31168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06706e+04   -5.86318e+06    1.18408e+06   -4.67910e+06   -3.94206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13322e+02   -2.11714e+02    6.63876e+01    5.32232e-06

           Step           Time
       42540000    85080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19647e+04    5.99050e+04    4.11037e+04    3.71274e+03   -9.64186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80784e+04    3.77696e+05    9.44474e+05   -5.80981e+04   -7.30189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12971e+04   -5.86140e+06    1.18369e+06   -4.67772e+06   -3.94205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13218e+02   -2.10650e+02   -7.05556e+01    5.33969e-06

           Step           Time
       42545000    85090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18565e+04    5.96334e+04    4.10270e+04    3.70633e+03   -9.77829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82816e+04    3.77565e+05    9.51771e+05   -5.81651e+04   -7.30635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10172e+04   -5.85944e+06    1.17901e+06   -4.68043e+06   -3.94186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11980e+02   -2.11135e+02    3.29936e+01    5.38554e-06

           Step           Time
       42550000    85100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13690e+04    6.03628e+04    4.11355e+04    3.64194e+03   -9.69899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81939e+04    3.78118e+05    9.49579e+05   -5.82226e+04   -7.30687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12115e+04   -5.86118e+06    1.18184e+06   -4.67934e+06   -3.94185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12731e+02   -2.11552e+02    2.39758e+01    5.32548e-06

           Step           Time
       42555000    85110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17511e+04    5.96031e+04    4.11783e+04    3.62272e+03   -9.60807e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82844e+04    3.78205e+05    9.50492e+05   -5.82054e+04   -7.31072e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08169e+04   -5.86458e+06    1.18031e+06   -4.68427e+06   -3.94176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12325e+02   -2.11427e+02    5.85431e+01    5.36114e-06

           Step           Time
       42560000    85120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21126e+04    6.04299e+04    4.11060e+04    3.68454e+03   -9.66836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80570e+04    3.77707e+05    9.49503e+05   -5.81653e+04   -7.30352e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09367e+04   -5.85781e+06    1.18386e+06   -4.67396e+06   -3.94166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13264e+02   -2.11136e+02    1.08716e+01    5.40527e-06

           Step           Time
       42565000    85130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15491e+04    6.05072e+04    4.08372e+04    3.62538e+03   -9.79574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80706e+04    3.77492e+05    9.51728e+05   -5.81066e+04   -7.30651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08844e+04   -5.85972e+06    1.18519e+06   -4.67453e+06   -3.94170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13616e+02   -2.10711e+02    2.65826e+01    5.33182e-06

           Step           Time
       42570000    85140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13524e+04    5.99507e+04    4.09584e+04    3.66785e+03   -9.70595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82248e+04    3.78257e+05    9.53446e+05   -5.81732e+04   -7.31565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10647e+04   -5.86661e+06    1.18141e+06   -4.68520e+06   -3.94163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12615e+02   -2.11194e+02    4.33987e+01    5.32336e-06

           Step           Time
       42575000    85150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15537e+04    6.03796e+04    4.08386e+04    3.71008e+03   -9.61583e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82180e+04    3.77340e+05    9.48696e+05   -5.81876e+04   -7.30777e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10227e+04   -5.86382e+06    1.18080e+06   -4.68302e+06   -3.94147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12455e+02   -2.11299e+02    3.84785e+01    5.29372e-06

           Step           Time
       42580000    85160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13634e+04    6.05200e+04    4.11197e+04    3.75788e+03   -9.65578e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82972e+04    3.77913e+05    9.46348e+05   -5.81188e+04   -7.30310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09612e+04   -5.86060e+06    1.18307e+06   -4.67752e+06   -3.94138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.10799e+02   -7.50341e+00    5.34801e-06

           Step           Time
       42585000    85170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12300e+04    5.94124e+04    4.11845e+04    3.78811e+03   -9.77908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84172e+04    3.77600e+05    9.46374e+05   -5.81311e+04   -7.30330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12423e+04   -5.86196e+06    1.18609e+06   -4.67587e+06   -3.94142e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13855e+02   -2.10889e+02    1.17040e+01    5.40264e-06

           Step           Time
       42590000    85180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11620e+04    6.04820e+04    4.12818e+04    3.71183e+03   -9.85188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83329e+04    3.78310e+05    9.45642e+05   -5.80464e+04   -7.30090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10843e+04   -5.85879e+06    1.18166e+06   -4.67713e+06   -3.94125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12683e+02   -2.10275e+02   -3.87297e+01    5.24144e-06

           Step           Time
       42595000    85190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11627e+04    6.02808e+04    4.10117e+04    3.68792e+03   -9.59909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83863e+04    3.77789e+05    9.48319e+05   -5.81993e+04   -7.30542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06633e+04   -5.86192e+06    1.18268e+06   -4.67924e+06   -3.94120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12953e+02   -2.11383e+02    3.40587e+01    5.31363e-06

Writing checkpoint, step 42596400 at Thu Sep 12 16:35:33 2024


           Step           Time
       42600000    85200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19482e+04    5.94679e+04    4.10581e+04    3.59064e+03   -9.55251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82847e+04    3.77883e+05    9.50581e+05   -5.82088e+04   -7.31023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11721e+04   -5.86400e+06    1.18256e+06   -4.68144e+06   -3.94107e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.11452e+02    6.38763e+00    5.28914e-06

           Step           Time
       42605000    85210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17960e+04    5.99022e+04    4.12947e+04    3.70333e+03   -9.51889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83245e+04    3.78507e+05    9.49325e+05   -5.81378e+04   -7.30254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12145e+04   -5.85613e+06    1.18135e+06   -4.67478e+06   -3.94097e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12601e+02   -2.10937e+02    2.46328e+01    5.27579e-06

           Step           Time
       42610000    85220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16482e+04    6.00628e+04    4.10924e+04    3.70117e+03   -9.64174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81632e+04    3.78684e+05    9.48606e+05   -5.82118e+04   -7.30667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08736e+04   -5.86170e+06    1.18611e+06   -4.67558e+06   -3.94093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13860e+02   -2.11474e+02    5.10839e+01    5.35221e-06

           Step           Time
       42615000    85230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11669e+04    5.98607e+04    4.11532e+04    3.61981e+03   -9.59888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82481e+04    3.77912e+05    9.45738e+05   -5.81508e+04   -7.30891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11335e+04   -5.86783e+06    1.18014e+06   -4.68768e+06   -3.94085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12281e+02   -2.11031e+02   -4.72809e+01    5.33877e-06

           Step           Time
       42620000    85240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15216e+04    6.01791e+04    4.09243e+04    3.67439e+03   -9.72352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84628e+04    3.77845e+05    9.48564e+05   -5.81545e+04   -7.30606e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10380e+04   -5.86173e+06    1.18321e+06   -4.67852e+06   -3.94075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13092e+02   -2.11058e+02    2.15497e+01    5.31423e-06

           Step           Time
       42625000    85250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13844e+04    5.99573e+04    4.08758e+04    3.65398e+03   -9.75111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82725e+04    3.78357e+05    9.46806e+05   -5.80999e+04   -7.30712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07689e+04   -5.86489e+06    1.17905e+06   -4.68584e+06   -3.94061e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11992e+02   -2.10663e+02   -1.97780e+01    5.38443e-06

           Step           Time
       42630000    85260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16300e+04    6.04132e+04    4.07297e+04    3.70413e+03   -9.56062e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82853e+04    3.78169e+05    9.50129e+05   -5.81760e+04   -7.30820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11635e+04   -5.86171e+06    1.18447e+06   -4.67724e+06   -3.94051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13425e+02   -2.11215e+02    5.71509e+01    5.30086e-06

           Step           Time
       42635000    85270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14866e+04    5.96842e+04    4.06199e+04    3.65226e+03   -9.57177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81993e+04    3.77470e+05    9.45024e+05   -5.81434e+04   -7.30498e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11117e+04   -5.86545e+06    1.18262e+06   -4.68283e+06   -3.94053e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12935e+02   -2.10978e+02   -4.57885e+01    5.32673e-06

           Step           Time
       42640000    85280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16432e+04    6.10366e+04    4.09098e+04    3.70404e+03   -9.62809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81769e+04    3.77278e+05    9.47829e+05   -5.81165e+04   -7.30544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11504e+04   -5.86145e+06    1.18467e+06   -4.67679e+06   -3.94041e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13477e+02   -2.10783e+02   -3.27028e+01    5.30878e-06

           Step           Time
       42645000    85290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15302e+04    5.99658e+04    4.10180e+04    3.69472e+03   -9.54151e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80476e+04    3.78559e+05    9.43154e+05   -5.81562e+04   -7.30247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10232e+04   -5.86318e+06    1.18093e+06   -4.68225e+06   -3.94036e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12488e+02   -2.11071e+02   -4.10200e+01    5.35864e-06

           Step           Time
       42650000    85300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16949e+04    5.98556e+04    4.08294e+04    3.62461e+03   -9.46290e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82984e+04    3.78318e+05    9.54249e+05   -5.81393e+04   -7.31244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08573e+04   -5.86231e+06    1.18306e+06   -4.67925e+06   -3.94026e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13053e+02   -2.10948e+02    4.80611e+01    5.28574e-06

           Step           Time
       42655000    85310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17823e+04    5.98415e+04    4.09925e+04    3.69644e+03   -9.54814e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84841e+04    3.77291e+05    9.48074e+05   -5.81604e+04   -7.30765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08296e+04   -5.86437e+06    1.18458e+06   -4.67979e+06   -3.94020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13456e+02   -2.11101e+02   -8.48321e+00    5.28599e-06

           Step           Time
       42660000    85320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17964e+04    6.04216e+04    4.12963e+04    3.65796e+03   -9.63245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81264e+04    3.77949e+05    9.44987e+05   -5.80987e+04   -7.29847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11958e+04   -5.85677e+06    1.18171e+06   -4.67506e+06   -3.94010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12696e+02   -2.10654e+02   -3.29939e+01    5.29185e-06

           Step           Time
       42665000    85330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20190e+04    6.01575e+04    4.11582e+04    3.44830e+03   -9.67535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82755e+04    3.77951e+05    9.45242e+05   -5.80643e+04   -7.29822e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12478e+04   -5.85646e+06    1.17901e+06   -4.67745e+06   -3.94000e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11981e+02   -2.10405e+02   -9.16945e+00    5.27552e-06

           Step           Time
       42670000    85340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20346e+04    6.01574e+04    4.09797e+04    3.75601e+03   -9.67852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82653e+04    3.77286e+05    9.47249e+05   -5.81558e+04   -7.30171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14762e+04   -5.85834e+06    1.18305e+06   -4.67529e+06   -3.93995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.11068e+02   -6.71917e+00    5.30691e-06

           Step           Time
       42675000    85350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20295e+04    6.06182e+04    4.11583e+04    3.63959e+03   -9.72677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83072e+04    3.77034e+05    9.47230e+05   -5.81564e+04   -7.30080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10959e+04   -5.85757e+06    1.18235e+06   -4.67522e+06   -3.93981e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12866e+02   -2.11072e+02   -2.28764e+01    5.29723e-06

           Step           Time
       42680000    85360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19849e+04    6.08234e+04    4.13109e+04    3.60327e+03   -9.65920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82719e+04    3.77236e+05    9.44648e+05   -5.81257e+04   -7.29982e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09833e+04   -5.85874e+06    1.18555e+06   -4.67320e+06   -3.93971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13710e+02   -2.10850e+02   -4.31338e+01    5.28195e-06

           Step           Time
       42685000    85370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23044e+04    6.06224e+04    4.13868e+04    3.78855e+03   -9.63873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82640e+04    3.77786e+05    9.48295e+05   -5.81940e+04   -7.30136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10845e+04   -5.85566e+06    1.18365e+06   -4.67201e+06   -3.93966e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.11345e+02    3.08515e+01    5.28058e-06

           Step           Time
       42690000    85380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14825e+04    6.03121e+04    4.12690e+04    3.67379e+03   -9.67412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83703e+04    3.77478e+05    9.43982e+05   -5.80554e+04   -7.29737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11381e+04   -5.85740e+06    1.18235e+06   -4.67505e+06   -3.93965e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12864e+02   -2.10341e+02   -3.00354e+01    5.31970e-06

           Step           Time
       42695000    85390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10240e+04    6.02033e+04    4.11936e+04    3.85244e+03   -9.76449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82661e+04    3.78606e+05    9.46494e+05   -5.81664e+04   -7.30238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11567e+04   -5.85952e+06    1.18456e+06   -4.67496e+06   -3.93959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13449e+02   -2.11144e+02    1.40338e+01    5.28106e-06

           Step           Time
       42700000    85400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16772e+04    6.01000e+04    4.10668e+04    3.58274e+03   -9.68441e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84118e+04    3.78335e+05    9.43524e+05   -5.82081e+04   -7.30192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09748e+04   -5.86215e+06    1.18358e+06   -4.67856e+06   -3.93944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.11447e+02   -2.78914e+01    5.39089e-06

           Step           Time
       42705000    85410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13710e+04    6.03167e+04    4.12596e+04    3.72151e+03   -9.60127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84193e+04    3.78489e+05    9.45232e+05   -5.81458e+04   -7.30315e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10730e+04   -5.86102e+06    1.18396e+06   -4.67706e+06   -3.93933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.10996e+02    1.38139e+00    5.37838e-06

           Step           Time
       42710000    85420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16769e+04    6.00991e+04    4.13147e+04    3.77844e+03   -9.61782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82672e+04    3.77620e+05    9.50062e+05   -5.81723e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07261e+04   -5.86105e+06    1.18547e+06   -4.67559e+06   -3.93926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13689e+02   -2.11187e+02    3.94921e+01    5.25251e-06

           Step           Time
       42715000    85430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13666e+04    6.02327e+04    4.10329e+04    3.72895e+03   -9.65931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84969e+04    3.77088e+05    9.45824e+05   -5.81603e+04   -7.30396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08556e+04   -5.86315e+06    1.18246e+06   -4.68069e+06   -3.93922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12894e+02   -2.11100e+02    5.44391e+00    5.37001e-06

           Step           Time
       42720000    85440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13663e+04    6.01007e+04    4.12533e+04    3.71276e+03   -9.66449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83022e+04    3.79623e+05    9.46452e+05   -5.81950e+04   -7.30456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10740e+04   -5.86054e+06    1.18262e+06   -4.67792e+06   -3.93911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.11352e+02    1.47299e+01    5.31283e-06

           Step           Time
       42725000    85450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19760e+04    5.95823e+04    4.10149e+04    3.56422e+03   -9.53908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82171e+04    3.77140e+05    9.51153e+05   -5.81720e+04   -7.31102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10076e+04   -5.86508e+06    1.18456e+06   -4.68052e+06   -3.93906e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13451e+02   -2.11185e+02    1.35989e+01    5.33224e-06

           Step           Time
       42730000    85460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15079e+04    6.06273e+04    4.12411e+04    3.68421e+03   -9.53470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82970e+04    3.77839e+05    9.50892e+05   -5.81778e+04   -7.30896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09749e+04   -5.86161e+06    1.18403e+06   -4.67758e+06   -3.93890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13308e+02   -2.11227e+02    5.16271e+01    5.29700e-06

           Step           Time
       42735000    85470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11090e+04    6.00244e+04    4.12292e+04    3.58000e+03   -9.73084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85617e+04    3.78442e+05    9.47109e+05   -5.80634e+04   -7.30060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09853e+04   -5.85736e+06    1.18147e+06   -4.67589e+06   -3.93889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12631e+02   -2.10399e+02    1.72382e+01    5.36156e-06

           Step           Time
       42740000    85480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20302e+04    6.00106e+04    4.10551e+04    3.61160e+03   -9.77034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82376e+04    3.78607e+05    9.47453e+05   -5.80709e+04   -7.30303e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13765e+04   -5.85849e+06    1.18205e+06   -4.67644e+06   -3.93873e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12785e+02   -2.10453e+02   -3.32128e+01    5.42009e-06

           Step           Time
       42745000    85490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13848e+04    6.04972e+04    4.13543e+04    3.65024e+03   -9.73099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81001e+04    3.77950e+05    9.53531e+05   -5.82369e+04   -7.31470e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10032e+04   -5.86520e+06    1.18219e+06   -4.68301e+06   -3.93865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.11656e+02    5.42267e+01    5.30908e-06

           Step           Time
       42750000    85500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16863e+04    5.99067e+04    4.13005e+04    3.56463e+03   -9.72090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82394e+04    3.77982e+05    9.45731e+05   -5.81697e+04   -7.30577e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10811e+04   -5.86417e+06    1.18114e+06   -4.68303e+06   -3.93857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12545e+02   -2.11168e+02   -4.04957e+01    5.34695e-06

           Step           Time
       42755000    85510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10292e+04    5.99168e+04    4.09434e+04    3.51024e+03   -9.68896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83473e+04    3.79171e+05    9.46964e+05   -5.81875e+04   -7.30944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09997e+04   -5.86644e+06    1.18015e+06   -4.68629e+06   -3.93847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12282e+02   -2.11298e+02    6.16784e+00    5.29375e-06

           Step           Time
       42760000    85520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17963e+04    6.03029e+04    4.11301e+04    3.84669e+03   -9.65541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81441e+04    3.79070e+05    9.44364e+05   -5.81296e+04   -7.30004e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08580e+04   -5.85832e+06    1.17985e+06   -4.67846e+06   -3.93824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12204e+02   -2.10878e+02   -6.69387e+01    5.21423e-06

Writing checkpoint, step 42764900 at Thu Sep 12 16:50:34 2024


           Step           Time
       42765000    85530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17347e+04    5.97774e+04    4.11632e+04    3.68393e+03   -9.74192e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81228e+04    3.78709e+05    9.48701e+05   -5.81297e+04   -7.31186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09663e+04   -5.86687e+06    1.17918e+06   -4.68770e+06   -3.93823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12025e+02   -2.10879e+02   -2.47411e+01    5.34853e-06

           Step           Time
       42770000    85540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17202e+04    6.04246e+04    4.07580e+04    3.58147e+03   -9.61468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80928e+04    3.78580e+05    9.51180e+05   -5.81633e+04   -7.31179e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10034e+04   -5.86423e+06    1.18452e+06   -4.67971e+06   -3.93825e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13440e+02   -2.11122e+02    2.32192e+01    5.37940e-06

           Step           Time
       42775000    85550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13475e+04    5.97868e+04    4.09779e+04    3.56637e+03   -9.67256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84462e+04    3.79187e+05    9.46234e+05   -5.81941e+04   -7.30663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09509e+04   -5.86400e+06    1.18399e+06   -4.68001e+06   -3.93813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.11345e+02   -1.05486e+01    5.43566e-06

           Step           Time
       42780000    85560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18121e+04    5.96567e+04    4.13496e+04    3.79735e+03   -9.52961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82567e+04    3.77309e+05    9.48296e+05   -5.82195e+04   -7.30852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09424e+04   -5.86485e+06    1.18291e+06   -4.68194e+06   -3.93805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.11530e+02   -1.30570e+01    5.36108e-06

           Step           Time
       42785000    85570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16728e+04    6.04057e+04    4.13262e+04    3.79465e+03   -9.65679e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83214e+04    3.78871e+05    9.46211e+05   -5.81114e+04   -7.30103e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10914e+04   -5.85710e+06    1.18637e+06   -4.67073e+06   -3.93785e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13930e+02   -2.10746e+02    2.04955e+01    5.37927e-06

           Step           Time
       42790000    85580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15549e+04    5.99620e+04    4.12641e+04    3.61833e+03   -9.54839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82213e+04    3.78581e+05    9.44324e+05   -5.81082e+04   -7.30027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13644e+04   -5.85904e+06    1.18348e+06   -4.67556e+06   -3.93783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13163e+02   -2.10723e+02   -2.69210e+01    5.28717e-06

           Step           Time
       42795000    85590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16387e+04    6.02736e+04    4.14129e+04    3.70526e+03   -9.78757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83372e+04    3.78350e+05    9.40621e+05   -5.81149e+04   -7.29519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12029e+04   -5.85756e+06    1.18152e+06   -4.67603e+06   -3.93773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12646e+02   -2.10771e+02   -6.01897e+01    5.36521e-06

           Step           Time
       42800000    85600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14198e+04    6.02540e+04    4.12597e+04    3.58660e+03   -9.58287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82232e+04    3.78648e+05    9.48975e+05   -5.82074e+04   -7.30938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07989e+04   -5.86400e+06    1.18211e+06   -4.68189e+06   -3.93766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12802e+02   -2.11442e+02    5.88230e+01    5.47836e-06

           Step           Time
       42805000    85610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18095e+04    5.99889e+04    4.14310e+04    3.63326e+03   -9.64987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80958e+04    3.78542e+05    9.47034e+05   -5.81739e+04   -7.30380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09434e+04   -5.86015e+06    1.18273e+06   -4.67742e+06   -3.93759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12965e+02   -2.11199e+02    1.03097e+01    5.44583e-06

           Step           Time
       42810000    85620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16871e+04    5.95238e+04    4.14057e+04    3.61795e+03   -9.87182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83875e+04    3.79824e+05    9.46060e+05   -5.81111e+04   -7.29933e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14239e+04   -5.85538e+06    1.18487e+06   -4.67051e+06   -3.93750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13532e+02   -2.10744e+02    4.15104e+01    5.43659e-06

           Step           Time
       42815000    85630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14205e+04    6.00250e+04    4.11082e+04    3.65013e+03   -9.54076e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83593e+04    3.78508e+05    9.47561e+05   -5.82365e+04   -7.30688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08761e+04   -5.86315e+06    1.18162e+06   -4.68153e+06   -3.93743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12672e+02   -2.11653e+02    5.07995e+00    5.40202e-06

           Step           Time
       42820000    85640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18171e+04    6.00913e+04    4.14742e+04    3.72940e+03   -9.88510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80795e+04    3.78545e+05    9.45100e+05   -5.81405e+04   -7.30346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08745e+04   -5.86177e+06    1.18285e+06   -4.67892e+06   -3.93726e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12996e+02   -2.10957e+02   -5.08534e+01    5.44775e-06

           Step           Time
       42825000    85650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12991e+04    6.05753e+04    4.11022e+04    3.67857e+03   -9.65946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84799e+04    3.78772e+05    9.41828e+05   -5.80845e+04   -7.29760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09131e+04   -5.85870e+06    1.18465e+06   -4.67405e+06   -3.93727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13473e+02   -2.10551e+02   -3.29347e+01    5.48502e-06

           Step           Time
       42830000    85660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17215e+04    6.02271e+04    4.11969e+04    3.70162e+03   -9.71191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82432e+04    3.78595e+05    9.51484e+05   -5.82201e+04   -7.30914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06720e+04   -5.86123e+06    1.17991e+06   -4.68132e+06   -3.93705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12219e+02   -2.11534e+02    6.66558e+01    5.33273e-06

           Step           Time
       42835000    85670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19315e+04    5.99031e+04    4.09880e+04    3.62941e+03   -9.55976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83208e+04    3.78179e+05    9.46221e+05   -5.81801e+04   -7.30568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10807e+04   -5.86317e+06    1.18256e+06   -4.68061e+06   -3.93709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12921e+02   -2.11244e+02    1.09669e+00    5.43681e-06

           Step           Time
       42840000    85680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17307e+04    5.97131e+04    4.10920e+04    3.65840e+03   -9.84928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81646e+04    3.78586e+05    9.49390e+05   -5.81942e+04   -7.31014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08823e+04   -5.86497e+06    1.18322e+06   -4.68174e+06   -3.93705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13096e+02   -2.11346e+02   -9.80644e+00    5.37970e-06

           Step           Time
       42845000    85690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17441e+04    6.09604e+04    4.13707e+04    3.42308e+03   -9.64687e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81919e+04    3.77599e+05    9.46812e+05   -5.81241e+04   -7.30583e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12611e+04   -5.86224e+06    1.18220e+06   -4.68004e+06   -3.93683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12825e+02   -2.10838e+02    4.11130e-01    5.30464e-06

           Step           Time
       42850000    85700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16394e+04    6.00924e+04    4.13718e+04    3.62981e+03   -9.82554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81118e+04    3.78724e+05    9.46458e+05   -5.81139e+04   -7.30167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11875e+04   -5.85839e+06    1.18288e+06   -4.67551e+06   -3.93685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.10764e+02   -4.03744e+01    5.34561e-06

           Step           Time
       42855000    85710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16041e+04    6.04048e+04    4.10372e+04    3.62148e+03   -9.71412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81476e+04    3.78028e+05    9.47259e+05   -5.81385e+04   -7.30555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10774e+04   -5.86222e+06    1.18504e+06   -4.67718e+06   -3.93681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13577e+02   -2.10943e+02   -5.71782e+00    5.42109e-06

           Step           Time
       42860000    85720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16252e+04    5.99635e+04    4.09550e+04    3.67105e+03   -9.79245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81317e+04    3.79092e+05    9.50207e+05   -5.82497e+04   -7.31121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11408e+04   -5.86447e+06    1.18317e+06   -4.68130e+06   -3.93669e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13082e+02   -2.11749e+02    2.55313e+01    5.40325e-06

           Step           Time
       42865000    85730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19290e+04    6.02536e+04    4.11234e+04    3.67603e+03   -9.74382e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81553e+04    3.79143e+05    9.49185e+05   -5.82285e+04   -7.30905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12447e+04   -5.86231e+06    1.18207e+06   -4.68024e+06   -3.93657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12791e+02   -2.11595e+02    4.26112e+01    5.36236e-06

           Step           Time
       42870000    85740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17377e+04    5.97417e+04    4.08599e+04    3.72006e+03   -9.63723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81172e+04    3.78832e+05    9.47392e+05   -5.81308e+04   -7.30659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08302e+04   -5.86313e+06    1.18326e+06   -4.67987e+06   -3.93649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13105e+02   -2.10887e+02   -4.19140e+01    5.40330e-06

           Step           Time
       42875000    85750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15337e+04    6.07219e+04    4.10633e+04    3.63713e+03   -9.84591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81181e+04    3.78633e+05    9.47030e+05   -5.81093e+04   -7.30578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10929e+04   -5.86191e+06    1.18194e+06   -4.67997e+06   -3.93641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12757e+02   -2.10731e+02    3.55381e+00    5.32592e-06

           Step           Time
       42880000    85760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19675e+04    6.01755e+04    4.13308e+04    3.76292e+03   -9.66069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80015e+04    3.78226e+05    9.44513e+05   -5.81672e+04   -7.29870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14330e+04   -5.85712e+06    1.18401e+06   -4.67310e+06   -3.93634e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.11150e+02   -5.02897e+01    5.41545e-06

           Step           Time
       42885000    85770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15725e+04    5.97424e+04    4.10243e+04    3.49600e+03   -9.76953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81749e+04    3.78965e+05    9.47407e+05   -5.81996e+04   -7.30545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12177e+04   -5.86182e+06    1.18312e+06   -4.67870e+06   -3.93629e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.11385e+02    1.19270e+01    5.37532e-06

           Step           Time
       42890000    85780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15223e+04    5.99886e+04    4.09731e+04    3.77660e+03   -9.51789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82682e+04    3.78033e+05    9.48672e+05   -5.81227e+04   -7.30514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12818e+04   -5.86026e+06    1.18231e+06   -4.67796e+06   -3.93619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12854e+02   -2.10828e+02    1.97322e+01    5.33660e-06

           Step           Time
       42895000    85790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18817e+04    5.98519e+04    4.10883e+04    3.67713e+03   -9.60896e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.77873e+04    3.78514e+05    9.44241e+05   -5.81316e+04   -7.30249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09471e+04   -5.86224e+06    1.18177e+06   -4.68047e+06   -3.93611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12711e+02   -2.10892e+02   -8.33768e+01    5.39853e-06

           Step           Time
       42900000    85800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14796e+04    5.99363e+04    4.10509e+04    3.54936e+03   -9.82367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80724e+04    3.79325e+05    9.49315e+05   -5.81794e+04   -7.31022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12560e+04   -5.86424e+06    1.18065e+06   -4.68359e+06   -3.93600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12416e+02   -2.11239e+02    2.06689e+00    5.31564e-06

           Step           Time
       42905000    85810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17455e+04    6.09539e+04    4.12367e+04    3.69591e+03   -9.58276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81093e+04    3.78675e+05    9.46322e+05   -5.82408e+04   -7.30227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10074e+04   -5.85834e+06    1.18588e+06   -4.67247e+06   -3.93605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13798e+02   -2.11685e+02   -1.11859e+01    5.39104e-06

           Step           Time
       42910000    85820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18885e+04    5.97826e+04    4.10878e+04    3.64450e+03   -9.59698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82346e+04    3.77471e+05    9.53590e+05   -5.81596e+04   -7.31503e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11287e+04   -5.86596e+06    1.18452e+06   -4.68144e+06   -3.93587e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13440e+02   -2.11095e+02    7.81395e+01    5.37823e-06

           Step           Time
       42915000    85830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17033e+04    6.01826e+04    4.15627e+04    3.86949e+03   -9.64634e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85010e+04    3.77514e+05    9.50027e+05   -5.81172e+04   -7.30221e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08794e+04   -5.85573e+06    1.18442e+06   -4.67131e+06   -3.93579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13414e+02   -2.10788e+02    9.23822e+01    5.36948e-06

           Step           Time
       42920000    85840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14302e+04    5.97806e+04    4.06690e+04    3.59376e+03   -9.49278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81436e+04    3.77708e+05    9.50317e+05   -5.82023e+04   -7.30981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10241e+04   -5.86483e+06    1.18009e+06   -4.68474e+06   -3.93568e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12267e+02   -2.11405e+02    1.81463e+01    5.36059e-06

           Step           Time
       42925000    85850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18782e+04    6.05779e+04    4.11938e+04    3.46629e+03   -9.70463e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84027e+04    3.78358e+05    9.47980e+05   -5.81437e+04   -7.30483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12145e+04   -5.85961e+06    1.18017e+06   -4.67944e+06   -3.93554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12288e+02   -2.10980e+02   -3.26010e+01    5.27956e-06

           Step           Time
       42930000    85860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15190e+04    5.98261e+04    4.10684e+04    3.70146e+03   -9.87899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83234e+04    3.78068e+05    9.49786e+05   -5.82189e+04   -7.30972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09740e+04   -5.86455e+06    1.18197e+06   -4.68258e+06   -3.93541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12763e+02   -2.11526e+02    4.41164e+01    5.28119e-06

Writing checkpoint, step 42933400 at Thu Sep 12 17:05:34 2024


           Step           Time
       42935000    85870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13915e+04    6.05555e+04    4.11228e+04    3.67006e+03   -9.68188e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82221e+04    3.78592e+05    9.49662e+05   -5.81417e+04   -7.30578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11765e+04   -5.85922e+06    1.18204e+06   -4.67718e+06   -3.93534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12782e+02   -2.10966e+02    2.87862e+01    5.39110e-06

           Step           Time
       42940000    85880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11304e+04    6.00241e+04    4.08990e+04    3.60113e+03   -9.53381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83943e+04    3.78827e+05    9.43850e+05   -5.82215e+04   -7.30398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10960e+04   -5.86391e+06    1.18069e+06   -4.68322e+06   -3.93529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12424e+02   -2.11544e+02   -1.47153e+01    5.31890e-06

           Step           Time
       42945000    85890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11514e+04    6.00817e+04    4.08201e+04    3.59521e+03   -9.56227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83396e+04    3.78302e+05    9.45905e+05   -5.81235e+04   -7.30536e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13140e+04   -5.86354e+06    1.18394e+06   -4.67960e+06   -3.93530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13285e+02   -2.10834e+02    9.14762e+00    5.34928e-06

           Step           Time
       42950000    85900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14786e+04    6.08140e+04    4.07324e+04    3.50379e+03   -9.56352e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81299e+04    3.78640e+05    9.48318e+05   -5.81148e+04   -7.30094e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09596e+04   -5.85605e+06    1.17988e+06   -4.67617e+06   -3.93513e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12210e+02   -2.10771e+02    5.49505e+01    5.38134e-06

           Step           Time
       42955000    85910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15123e+04    6.05949e+04    4.11225e+04    3.66924e+03   -9.46476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82923e+04    3.78203e+05    9.45512e+05   -5.81546e+04   -7.30254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10545e+04   -5.86020e+06    1.18427e+06   -4.67594e+06   -3.93510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13372e+02   -2.11059e+02   -1.00398e+01    5.39560e-06

           Step           Time
       42960000    85920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15890e+04    5.99555e+04    4.08859e+04    3.51366e+03   -9.60071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79970e+04    3.78180e+05    9.46860e+05   -5.82161e+04   -7.30810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12616e+04   -5.86568e+06    1.18247e+06   -4.68321e+06   -3.93500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.11505e+02   -4.25046e+00    5.35249e-06

           Step           Time
       42965000    85930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10840e+04    6.06737e+04    4.10961e+04    3.65993e+03   -9.73576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83736e+04    3.77789e+05    9.50584e+05   -5.80814e+04   -7.30779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08455e+04   -5.86150e+06    1.18016e+06   -4.68134e+06   -3.93494e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12285e+02   -2.10529e+02    4.52805e+01    5.36202e-06

           Step           Time
       42970000    85940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19998e+04    6.09841e+04    4.13202e+04    3.59609e+03   -9.77289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81654e+04    3.76978e+05    9.47210e+05   -5.82057e+04   -7.30465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10662e+04   -5.86131e+06    1.18655e+06   -4.67476e+06   -3.93476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13976e+02   -2.11430e+02    1.01907e+01    5.42386e-06

           Step           Time
       42975000    85950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18227e+04    5.94048e+04    4.09834e+04    3.60612e+03   -9.66464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81130e+04    3.78017e+05    9.45912e+05   -5.81659e+04   -7.30779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10968e+04   -5.86667e+06    1.18012e+06   -4.68655e+06   -3.93478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12274e+02   -2.11141e+02   -5.97489e+01    5.33143e-06

           Step           Time
       42980000    85960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14100e+04    6.07243e+04    4.11335e+04    3.66918e+03   -9.68639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82735e+04    3.78925e+05    9.45063e+05   -5.81223e+04   -7.30227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10890e+04   -5.85979e+06    1.18285e+06   -4.67694e+06   -3.93466e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12996e+02   -2.10825e+02   -1.84420e+01    5.35539e-06

           Step           Time
       42985000    85970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17454e+04    6.00653e+04    4.11461e+04    3.56261e+03   -9.73571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83243e+04    3.77838e+05    9.48741e+05   -5.81663e+04   -7.30491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11726e+04   -5.86021e+06    1.18318e+06   -4.67704e+06   -3.93464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.11144e+02   -2.27474e+00    5.34497e-06

           Step           Time
       42990000    85980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17595e+04    6.00966e+04    4.07887e+04    3.65467e+03   -9.55050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83948e+04    3.79071e+05    9.48559e+05   -5.81279e+04   -7.30456e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12217e+04   -5.85869e+06    1.18102e+06   -4.67767e+06   -3.93442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12513e+02   -2.10865e+02    1.31082e+01    5.30565e-06

           Step           Time
       42995000    85990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16425e+04    6.03992e+04    4.09456e+04    3.47108e+03   -9.60036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83116e+04    3.79227e+05    9.48350e+05   -5.81131e+04   -7.30728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12689e+04   -5.86138e+06    1.18590e+06   -4.67548e+06   -3.93440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13803e+02   -2.10758e+02    3.04851e+00    5.39469e-06

           Step           Time
       43000000    86000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16737e+04    5.95978e+04    4.13026e+04    3.66864e+03   -9.55260e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83509e+04    3.78934e+05    9.46497e+05   -5.81756e+04   -7.30385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07908e+04   -5.86077e+06    1.18101e+06   -4.67976e+06   -3.93432e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.11211e+02   -1.23083e+01    5.36751e-06

           Step           Time
       43005000    86010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18099e+04    5.98751e+04    4.10053e+04    3.84748e+03   -9.70121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81930e+04    3.78999e+05    9.47429e+05   -5.81575e+04   -7.30689e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11320e+04   -5.86246e+06    1.18033e+06   -4.68212e+06   -3.93423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12331e+02   -2.11080e+02   -1.14882e+01    5.44578e-06

           Step           Time
       43010000    86020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19602e+04    6.05135e+04    4.10694e+04    3.73068e+03   -9.61845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82580e+04    3.78529e+05    9.49057e+05   -5.81312e+04   -7.30493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13070e+04   -5.85826e+06    1.18775e+06   -4.67051e+06   -3.93412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14292e+02   -2.10889e+02    1.56638e+01    5.39359e-06

           Step           Time
       43015000    86030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17810e+04    6.03204e+04    4.12934e+04    3.75277e+03   -9.69172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84505e+04    3.78408e+05    9.48410e+05   -5.81550e+04   -7.30496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09846e+04   -5.85940e+06    1.18587e+06   -4.67353e+06   -3.93404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13797e+02   -2.11062e+02    1.34516e+01    5.36052e-06

           Step           Time
       43020000    86040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18632e+04    5.97044e+04    4.13730e+04    3.60710e+03   -9.69027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79673e+04    3.77393e+05    9.48867e+05   -5.81063e+04   -7.30636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10236e+04   -5.86236e+06    1.18363e+06   -4.67872e+06   -3.93412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13204e+02   -2.10709e+02   -2.57487e+01    5.39547e-06

           Step           Time
       43025000    86050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12931e+04    6.02698e+04    4.11458e+04    3.53255e+03   -9.75305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82302e+04    3.78326e+05    9.48335e+05   -5.81637e+04   -7.30596e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11329e+04   -5.86161e+06    1.18427e+06   -4.67734e+06   -3.93399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.11125e+02    3.75538e+01    5.38319e-06

           Step           Time
       43030000    86060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17287e+04    6.03236e+04    4.12835e+04    3.68099e+03   -9.58587e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81587e+04    3.78841e+05    9.46024e+05   -5.81846e+04   -7.29796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10776e+04   -5.85461e+06    1.18195e+06   -4.67266e+06   -3.93383e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.11276e+02    1.60804e+01    5.41242e-06

           Step           Time
       43035000    86070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13850e+04    6.08942e+04    4.10250e+04    3.73847e+03   -9.64453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82576e+04    3.78260e+05    9.48578e+05   -5.80889e+04   -7.30348e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14050e+04   -5.85767e+06    1.18526e+06   -4.67241e+06   -3.93373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13636e+02   -2.10583e+02    5.93113e+01    5.33415e-06

           Step           Time
       43040000    86080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14824e+04    6.04536e+04    4.10071e+04    3.65615e+03   -9.62838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83869e+04    3.78652e+05    9.45067e+05   -5.81680e+04   -7.29806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08193e+04   -5.85633e+06    1.18385e+06   -4.67249e+06   -3.93363e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.11156e+02    2.07925e+01    5.32099e-06

           Step           Time
       43045000    86090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21833e+04    5.99159e+04    4.11299e+04    3.66298e+03   -9.66653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81759e+04    3.78506e+05    9.49535e+05   -5.81211e+04   -7.30692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10567e+04   -5.86055e+06    1.18512e+06   -4.67542e+06   -3.93352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13598e+02   -2.10816e+02   -1.37137e+00    5.34413e-06

           Step           Time
       43050000    86100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20023e+04    5.99913e+04    4.16143e+04    3.67551e+03   -9.61371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81538e+04    3.77794e+05    9.45354e+05   -5.81457e+04   -7.30233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10958e+04   -5.86041e+06    1.18380e+06   -4.67661e+06   -3.93349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.10995e+02   -2.80204e+01    5.36862e-06

           Step           Time
       43055000    86110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16463e+04    6.09364e+04    4.09676e+04    3.52932e+03   -9.62806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81084e+04    3.77660e+05    9.49451e+05   -5.80789e+04   -7.30619e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07774e+04   -5.86082e+06    1.18206e+06   -4.67876e+06   -3.93336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.10511e+02   -1.85625e+01    5.38995e-06

           Step           Time
       43060000    86120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15278e+04    6.01576e+04    4.10298e+04    3.68121e+03   -9.68810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81397e+04    3.78756e+05    9.46221e+05   -5.81755e+04   -7.30670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10278e+04   -5.86402e+06    1.18090e+06   -4.68313e+06   -3.93326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12480e+02   -2.11211e+02    1.57910e+01    5.25971e-06

           Step           Time
       43065000    86130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13505e+04    6.03055e+04    4.10054e+04    3.67369e+03   -9.85516e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80275e+04    3.78130e+05    9.48830e+05   -5.81019e+04   -7.30475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11458e+04   -5.86024e+06    1.18144e+06   -4.67880e+06   -3.93314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12624e+02   -2.10677e+02    4.96652e+00    5.35327e-06

           Step           Time
       43070000    86140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13259e+04    6.05174e+04    4.13638e+04    3.67384e+03   -9.62126e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83050e+04    3.77882e+05    9.43758e+05   -5.81323e+04   -7.30055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10859e+04   -5.86040e+06    1.18508e+06   -4.67532e+06   -3.93309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13586e+02   -2.10897e+02   -3.95895e+01    5.29952e-06

           Step           Time
       43075000    86150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16721e+04    6.04921e+04    4.12037e+04    3.64287e+03   -9.54101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81155e+04    3.78151e+05    9.44630e+05   -5.81069e+04   -7.30238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09812e+04   -5.86114e+06    1.18246e+06   -4.67868e+06   -3.93294e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.10714e+02   -3.11933e+01    5.29419e-06

           Step           Time
       43080000    86160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19845e+04    6.00698e+04    4.11324e+04    3.74010e+03   -9.70012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82256e+04    3.78087e+05    9.45412e+05   -5.81713e+04   -7.30371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11098e+04   -5.86182e+06    1.18555e+06   -4.67627e+06   -3.93286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13713e+02   -2.11180e+02   -2.41741e+01    5.35385e-06

           Step           Time
       43085000    86170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18266e+04    6.00092e+04    4.11003e+04    3.66216e+03   -9.54761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80976e+04    3.78181e+05    9.49051e+05   -5.81531e+04   -7.30743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09747e+04   -5.86223e+06    1.18450e+06   -4.67773e+06   -3.93291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13433e+02   -2.11048e+02    3.14319e+00    5.35095e-06

           Step           Time
       43090000    86180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18257e+04    6.02052e+04    4.07579e+04    3.59250e+03   -9.55486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82725e+04    3.78292e+05    9.43952e+05   -5.81202e+04   -7.30126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11024e+04   -5.86094e+06    1.18248e+06   -4.67846e+06   -3.93279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.10810e+02   -4.15404e+01    5.31617e-06

           Step           Time
       43095000    86190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13550e+04    6.00085e+04    4.11028e+04    3.72223e+03   -9.55355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82212e+04    3.78956e+05    9.45244e+05   -5.81100e+04   -7.29908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15456e+04   -5.85659e+06    1.18451e+06   -4.67207e+06   -3.93274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13436e+02   -2.10736e+02    1.79516e+01    5.39789e-06

           Step           Time
       43100000    86200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13988e+04    5.95964e+04    4.09938e+04    3.56769e+03   -9.49445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81765e+04    3.79808e+05    9.48284e+05   -5.81749e+04   -7.31192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12022e+04   -5.86656e+06    1.18117e+06   -4.68540e+06   -3.93257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12552e+02   -2.11206e+02   -2.84956e+01    5.37521e-06

Writing checkpoint, step 43101900 at Thu Sep 12 17:20:34 2024


           Step           Time
       43105000    86210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09449e+04    5.97394e+04    4.10375e+04    3.69630e+03   -9.66097e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82198e+04    3.78214e+05    9.46906e+05   -5.82015e+04   -7.30524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09278e+04   -5.86341e+06    1.17649e+06   -4.68692e+06   -3.93246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11315e+02   -2.11400e+02    2.02513e+01    5.37186e-06

           Step           Time
       43110000    86220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15564e+04    5.97752e+04    4.09959e+04    3.69912e+03   -9.58109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81507e+04    3.78416e+05    9.47748e+05   -5.81299e+04   -7.30192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09595e+04   -5.85833e+06    1.18189e+06   -4.67645e+06   -3.93241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12742e+02   -2.10880e+02   -2.61396e+01    5.44508e-06

           Step           Time
       43115000    86230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13880e+04    6.05599e+04    4.10894e+04    3.71668e+03   -9.59152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82695e+04    3.78633e+05    9.43156e+05   -5.80859e+04   -7.29758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08842e+04   -5.85756e+06    1.18452e+06   -4.67304e+06   -3.93230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13438e+02   -2.10561e+02   -5.76541e+01    5.41081e-06

           Step           Time
       43120000    86240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17114e+04    6.04330e+04    4.06119e+04    3.66328e+03   -9.45774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80449e+04    3.78410e+05    9.45668e+05   -5.81243e+04   -7.30223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10062e+04   -5.86026e+06    1.18137e+06   -4.67890e+06   -3.93221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12604e+02   -2.10840e+02   -2.23685e+01    5.38185e-06

           Step           Time
       43125000    86250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15061e+04    6.03123e+04    4.09655e+04    3.58818e+03   -9.52004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83928e+04    3.78312e+05    9.46110e+05   -5.81303e+04   -7.29897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10356e+04   -5.85640e+06    1.18160e+06   -4.67480e+06   -3.93215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.10883e+02    2.23706e+01    5.46091e-06

           Step           Time
       43130000    86260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15991e+04    5.99502e+04    4.08941e+04    3.63740e+03   -9.41970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80995e+04    3.77747e+05    9.47919e+05   -5.81643e+04   -7.30559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12184e+04   -5.86211e+06    1.18501e+06   -4.67710e+06   -3.93203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13569e+02   -2.11130e+02    2.31417e+00    5.28700e-06

           Step           Time
       43135000    86270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18933e+04    6.01243e+04    4.08561e+04    3.77730e+03   -9.51711e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80701e+04    3.77573e+05    9.47409e+05   -5.81751e+04   -7.30381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10474e+04   -5.86075e+06    1.18281e+06   -4.67794e+06   -3.93201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.11208e+02   -3.00288e-01    5.34560e-06

           Step           Time
       43140000    86280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16693e+04    5.98094e+04    4.07615e+04    3.75160e+03   -9.66193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82192e+04    3.78077e+05    9.46964e+05   -5.81835e+04   -7.30615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07268e+04   -5.86402e+06    1.18344e+06   -4.68057e+06   -3.93191e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13154e+02   -2.11268e+02   -1.41911e+01    5.33470e-06

           Step           Time
       43145000    86290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19590e+04    6.02442e+04    4.10021e+04    3.63056e+03   -9.66396e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84074e+04    3.77380e+05    9.42872e+05   -5.81090e+04   -7.29600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12279e+04   -5.85704e+06    1.18199e+06   -4.67506e+06   -3.93171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.10728e+02   -5.29301e+01    5.38261e-06

           Step           Time
       43150000    86300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14494e+04    5.98650e+04    4.11491e+04    3.54619e+03   -9.51362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82785e+04    3.77658e+05    9.43543e+05   -5.80476e+04   -7.29827e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11462e+04   -5.85920e+06    1.18471e+06   -4.67449e+06   -3.93180e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13488e+02   -2.10284e+02   -1.01837e+01    5.34267e-06

           Step           Time
       43155000    86310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19942e+04    5.95672e+04    4.11330e+04    3.78851e+03   -9.73779e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79796e+04    3.79125e+05    9.49441e+05   -5.81196e+04   -7.31435e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05922e+04   -5.86859e+06    1.18116e+06   -4.68743e+06   -3.93163e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12550e+02   -2.10806e+02   -5.32199e+01    5.34037e-06

           Step           Time
       43160000    86320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17098e+04    6.05121e+04    4.12339e+04    3.58807e+03   -9.71219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79647e+04    3.78941e+05    9.41939e+05   -5.81250e+04   -7.29615e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12006e+04   -5.85689e+06    1.18281e+06   -4.67408e+06   -3.93156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.10844e+02   -5.56851e+01    5.44562e-06

           Step           Time
       43165000    86330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16328e+04    5.98709e+04    4.09622e+04    3.82059e+03   -9.61642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80782e+04    3.77986e+05    9.43995e+05   -5.81198e+04   -7.30200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13784e+04   -5.86202e+06    1.17966e+06   -4.68236e+06   -3.93151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12152e+02   -2.10807e+02   -8.42791e+01    5.36575e-06

           Step           Time
       43170000    86340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15651e+04    6.03247e+04    4.13101e+04    3.65683e+03   -9.86722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81513e+04    3.78470e+05    9.48515e+05   -5.80352e+04   -7.30631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07567e+04   -5.86147e+06    1.18258e+06   -4.67888e+06   -3.93141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12926e+02   -2.10194e+02   -1.54446e+01    5.31407e-06

           Step           Time
       43175000    86350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20970e+04    5.98956e+04    4.09686e+04    3.46004e+03   -9.52462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80883e+04    3.77534e+05    9.50464e+05   -5.80700e+04   -7.30685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11334e+04   -5.86081e+06    1.18567e+06   -4.67514e+06   -3.93138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13743e+02   -2.10446e+02    1.08338e+01    5.35000e-06

           Step           Time
       43180000    86360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16977e+04    5.95688e+04    4.11292e+04    3.76715e+03   -9.85177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80986e+04    3.78014e+05    9.51322e+05   -5.81374e+04   -7.31386e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11057e+04   -5.86715e+06    1.17983e+06   -4.68732e+06   -3.93128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12198e+02   -2.10934e+02   -7.22045e+00    5.36621e-06

           Step           Time
       43185000    86370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17840e+04    5.99093e+04    4.12255e+04    3.80801e+03   -9.55724e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80528e+04    3.77980e+05    9.47019e+05   -5.81926e+04   -7.30489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13065e+04   -5.86156e+06    1.18293e+06   -4.67862e+06   -3.93119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13019e+02   -2.11335e+02   -3.94213e+01    5.39912e-06

           Step           Time
       43190000    86380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17697e+04    6.03905e+04    4.10727e+04    3.65154e+03   -9.56858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80520e+04    3.77973e+05    9.47573e+05   -5.81049e+04   -7.30367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09345e+04   -5.85992e+06    1.18666e+06   -4.67327e+06   -3.93124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14004e+02   -2.10699e+02   -4.42171e+01    5.40390e-06

           Step           Time
       43195000    86390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12185e+04    6.02703e+04    4.13277e+04    3.64157e+03   -9.63284e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84170e+04    3.79280e+05    9.46638e+05   -5.81988e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11188e+04   -5.85853e+06    1.18296e+06   -4.67557e+06   -3.93103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13027e+02   -2.11379e+02    4.52844e+00    5.46491e-06

           Step           Time
       43200000    86400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14138e+04    6.09454e+04    4.10011e+04    3.67437e+03   -9.77416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83682e+04    3.77689e+05    9.46050e+05   -5.80568e+04   -7.30198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11840e+04   -5.85948e+06    1.18426e+06   -4.67522e+06   -3.93100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13370e+02   -2.10351e+02    3.29179e+00    5.43801e-06

           Step           Time
       43205000    86410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18247e+04    5.96290e+04    4.10676e+04    3.54924e+03   -9.49924e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81893e+04    3.77647e+05    9.45600e+05   -5.81664e+04   -7.30095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08477e+04   -5.86026e+06    1.18272e+06   -4.67753e+06   -3.93093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12964e+02   -2.11145e+02   -5.70872e+01    5.38053e-06

           Step           Time
       43210000    86420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15567e+04    6.04116e+04    4.09907e+04    3.61931e+03   -9.74214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82767e+04    3.77903e+05    9.46444e+05   -5.81486e+04   -7.30675e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09181e+04   -5.86452e+06    1.18662e+06   -4.67790e+06   -3.93089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13994e+02   -2.11016e+02   -2.49781e+01    5.41331e-06

           Step           Time
       43215000    86430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18366e+04    6.02506e+04    4.16850e+04    3.80110e+03   -9.70364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81781e+04    3.77886e+05    9.46346e+05   -5.81844e+04   -7.30107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10529e+04   -5.85792e+06    1.18452e+06   -4.67340e+06   -3.93076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13438e+02   -2.11275e+02    1.49493e+01    5.27637e-06

           Step           Time
       43220000    86440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21443e+04    5.96241e+04    4.12160e+04    3.59809e+03   -9.56490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80967e+04    3.78081e+05    9.44896e+05   -5.81366e+04   -7.29952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13303e+04   -5.85824e+06    1.18327e+06   -4.67496e+06   -3.93069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13109e+02   -2.10929e+02   -3.11276e+01    5.31606e-06

           Step           Time
       43225000    86450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13408e+04    6.05272e+04    4.07269e+04    3.67386e+03   -9.58404e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84485e+04    3.77656e+05    9.44071e+05   -5.81228e+04   -7.29851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08884e+04   -5.85888e+06    1.18243e+06   -4.67646e+06   -3.93059e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12885e+02   -2.10829e+02   -9.07935e+00    5.34289e-06

           Step           Time
       43230000    86460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19731e+04    6.03840e+04    4.08495e+04    3.44149e+03   -9.68452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82285e+04    3.77961e+05    9.50320e+05   -5.82433e+04   -7.31287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11895e+04   -5.86645e+06    1.18164e+06   -4.68481e+06   -3.93044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.11702e+02   -1.75133e+01    5.36143e-06

           Step           Time
       43235000    86470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13189e+04    6.04969e+04    4.10286e+04    3.72766e+03   -9.61568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82890e+04    3.77784e+05    9.52436e+05   -5.81899e+04   -7.30962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09471e+04   -5.86139e+06    1.18517e+06   -4.67622e+06   -3.93047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13612e+02   -2.11315e+02    8.03378e+01    5.51128e-06

           Step           Time
       43240000    86480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15047e+04    6.00049e+04    4.15192e+04    3.61531e+03   -9.68935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81043e+04    3.78401e+05    9.46511e+05   -5.81436e+04   -7.30544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10819e+04   -5.86253e+06    1.18291e+06   -4.67962e+06   -3.93044e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13012e+02   -2.10980e+02   -1.38450e+01    5.31106e-06

           Step           Time
       43245000    86490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18619e+04    6.04276e+04    4.15289e+04    3.62148e+03   -9.73536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81992e+04    3.77598e+05    9.48136e+05   -5.81319e+04   -7.30367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08147e+04   -5.85935e+06    1.18323e+06   -4.67612e+06   -3.93033e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13097e+02   -2.10895e+02    2.99244e+01    5.40499e-06

           Step           Time
       43250000    86500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15358e+04    5.99702e+04    4.11877e+04    3.78751e+03   -9.84905e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81985e+04    3.78117e+05    9.50855e+05   -5.81618e+04   -7.31475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08949e+04   -5.86822e+06    1.18248e+06   -4.68573e+06   -3.93028e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.11111e+02    1.30787e+01    5.44484e-06

           Step           Time
       43255000    86510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15674e+04    6.03761e+04    4.08681e+04    3.66996e+03   -9.65300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82008e+04    3.77560e+05    9.50364e+05   -5.81066e+04   -7.30862e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11280e+04   -5.86264e+06    1.18309e+06   -4.67956e+06   -3.93014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.10712e+02    1.04324e+01    5.35308e-06

           Step           Time
       43260000    86520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12428e+04    6.04693e+04    4.12680e+04    3.52886e+03   -9.57442e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82718e+04    3.78092e+05    9.47456e+05   -5.82208e+04   -7.30643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09566e+04   -5.86294e+06    1.18260e+06   -4.68034e+06   -3.93004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12932e+02   -2.11539e+02    2.53664e+01    5.43805e-06

           Step           Time
       43265000    86530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17693e+04    6.00992e+04    4.11755e+04    3.62883e+03   -9.76343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83399e+04    3.78450e+05    9.48507e+05   -5.82162e+04   -7.30679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11110e+04   -5.86168e+06    1.18486e+06   -4.67682e+06   -3.92989e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13530e+02   -2.11506e+02    2.07067e+01    5.39483e-06

           Step           Time
       43270000    86540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18679e+04    6.02721e+04    4.10168e+04    3.55816e+03   -9.65983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81279e+04    3.78189e+05    9.49074e+05   -5.81129e+04   -7.30526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07859e+04   -5.86014e+06    1.18165e+06   -4.67849e+06   -3.92987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.10757e+02    2.35333e+00    5.44745e-06

Writing checkpoint, step 43270500 at Thu Sep 12 17:35:34 2024


           Step           Time
       43275000    86550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12826e+04    6.03077e+04    4.13605e+04    3.73631e+03   -9.69963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83140e+04    3.77476e+05    9.45332e+05   -5.80937e+04   -7.29567e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10665e+04   -5.85459e+06    1.18424e+06   -4.67035e+06   -3.92979e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13363e+02   -2.10618e+02    1.41739e+01    5.38569e-06

           Step           Time
       43280000    86560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14958e+04    5.96318e+04    4.10431e+04    3.64277e+03   -9.52692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82337e+04    3.78511e+05    9.46797e+05   -5.81538e+04   -7.30430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09051e+04   -5.86172e+06    1.18318e+06   -4.67854e+06   -3.92970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.11053e+02    2.51620e+01    5.35121e-06

           Step           Time
       43285000    86570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19136e+04    6.00790e+04    4.12828e+04    3.67342e+03   -9.65784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82868e+04    3.77773e+05    9.46117e+05   -5.81555e+04   -7.30317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08881e+04   -5.86097e+06    1.18498e+06   -4.67599e+06   -3.92956e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13561e+02   -2.11065e+02   -3.08335e+00    5.42742e-06

           Step           Time
       43290000    86580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16809e+04    6.04043e+04    4.10597e+04    3.59486e+03   -9.53279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82941e+04    3.78014e+05    9.48513e+05   -5.81414e+04   -7.30508e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09813e+04   -5.86022e+06    1.18377e+06   -4.67645e+06   -3.92940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.10964e+02    1.74459e+00    5.34248e-06

           Step           Time
       43295000    86590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19627e+04    6.03076e+04    4.11019e+04    3.73998e+03   -9.49781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80213e+04    3.77390e+05    9.44207e+05   -5.81352e+04   -7.29922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12808e+04   -5.85885e+06    1.18116e+06   -4.67769e+06   -3.92936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12549e+02   -2.10918e+02   -5.29175e+01    5.37268e-06

           Step           Time
       43300000    86600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15887e+04    5.95112e+04    4.09333e+04    3.72891e+03   -9.58304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82661e+04    3.78177e+05    9.51175e+05   -5.81157e+04   -7.30630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09704e+04   -5.85965e+06    1.17850e+06   -4.68114e+06   -3.92929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11846e+02   -2.10777e+02    2.94147e+01    5.42008e-06

           Step           Time
       43305000    86610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18088e+04    6.07762e+04    4.11258e+04    3.76175e+03   -9.82519e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81108e+04    3.77832e+05    9.47544e+05   -5.81242e+04   -7.30085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10373e+04   -5.85680e+06    1.18293e+06   -4.67387e+06   -3.92927e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.10839e+02    9.38857e+00    5.47095e-06

           Step           Time
       43310000    86620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15967e+04    5.98927e+04    4.09295e+04    3.64126e+03   -9.41364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81979e+04    3.78282e+05    9.51484e+05   -5.80858e+04   -7.30993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13255e+04   -5.86208e+06    1.18095e+06   -4.68112e+06   -3.92920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12495e+02   -2.10561e+02    1.32688e+01    5.34351e-06

           Step           Time
       43315000    86630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14243e+04    6.03175e+04    4.12478e+04    3.72156e+03   -9.56738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84657e+04    3.78712e+05    9.49405e+05   -5.82008e+04   -7.30771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10255e+04   -5.86116e+06    1.18461e+06   -4.67654e+06   -3.92907e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13464e+02   -2.11394e+02    5.98107e+01    5.39469e-06

           Step           Time
       43320000    86640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16716e+04    5.99148e+04    4.13406e+04    3.61786e+03   -9.61652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81850e+04    3.78226e+05    9.48190e+05   -5.81143e+04   -7.30541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14045e+04   -5.86059e+06    1.18103e+06   -4.67956e+06   -3.92904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12515e+02   -2.10767e+02   -5.80155e+00    5.48113e-06

           Step           Time
       43325000    86650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15271e+04    6.07849e+04    4.12016e+04    3.69006e+03   -9.67034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83599e+04    3.78602e+05    9.47709e+05   -5.81066e+04   -7.30129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13582e+04   -5.85584e+06    1.18385e+06   -4.67199e+06   -3.92892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.10711e+02    2.00019e+01    5.36097e-06

           Step           Time
       43330000    86660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16794e+04    6.01169e+04    4.14372e+04    3.61870e+03   -9.67366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80485e+04    3.78108e+05    9.46113e+05   -5.81103e+04   -7.30480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11167e+04   -5.86235e+06    1.18581e+06   -4.67653e+06   -3.92887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13781e+02   -2.10738e+02   -3.85739e+01    5.39229e-06

           Step           Time
       43335000    86670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19372e+04    6.00027e+04    4.10014e+04    3.61799e+03   -9.48890e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82197e+04    3.78636e+05    9.50598e+05   -5.81295e+04   -7.30886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12649e+04   -5.86120e+06    1.18453e+06   -4.67667e+06   -3.92880e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13441e+02   -2.10877e+02    8.90920e+00    5.35287e-06

           Step           Time
       43340000    86680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14824e+04    6.01360e+04    4.11837e+04    3.63588e+03   -9.75019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82556e+04    3.78083e+05    9.46897e+05   -5.81260e+04   -7.30383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12439e+04   -5.86079e+06    1.18080e+06   -4.67999e+06   -3.92874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12455e+02   -2.10852e+02   -2.91140e+01    5.38823e-06

           Step           Time
       43345000    86690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13824e+04    6.06529e+04    4.12279e+04    3.59243e+03   -9.61910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81645e+04    3.78847e+05    9.48006e+05   -5.81488e+04   -7.30658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10781e+04   -5.86140e+06    1.18040e+06   -4.68099e+06   -3.92858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12350e+02   -2.11017e+02   -1.61333e+01    5.36463e-06

           Step           Time
       43350000    86700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15297e+04    6.04300e+04    4.14071e+04    3.76196e+03   -9.55600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83302e+04    3.78615e+05    9.50173e+05   -5.80941e+04   -7.30331e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14336e+04   -5.85528e+06    1.18254e+06   -4.67274e+06   -3.92844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.10621e+02    6.58397e+01    5.36747e-06

           Step           Time
       43355000    86710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14153e+04    6.01580e+04    4.11647e+04    3.66260e+03   -9.66303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82588e+04    3.78757e+05    9.47767e+05   -5.81432e+04   -7.30433e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13097e+04   -5.85964e+06    1.17894e+06   -4.68070e+06   -3.92838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11963e+02   -2.10976e+02    2.16972e+01    5.41651e-06

           Step           Time
       43360000    86720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11987e+04    6.06023e+04    4.11935e+04    3.59144e+03   -9.52773e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84271e+04    3.78314e+05    9.48931e+05   -5.81260e+04   -7.31095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09429e+04   -5.86540e+06    1.18408e+06   -4.68133e+06   -3.92833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13321e+02   -2.10852e+02   -2.97348e+00    5.43033e-06

           Step           Time
       43365000    86730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14036e+04    5.95186e+04    4.09148e+04    3.62038e+03   -9.53098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81358e+04    3.78746e+05    9.47401e+05   -5.81109e+04   -7.30562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10038e+04   -5.86252e+06    1.18054e+06   -4.68198e+06   -3.92829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12385e+02   -2.10742e+02   -3.77297e+00    5.47592e-06

           Step           Time
       43370000    86740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18210e+04    5.99013e+04    4.09449e+04    3.70209e+03   -9.54929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82752e+04    3.78563e+05    9.47765e+05   -5.81449e+04   -7.30361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11733e+04   -5.85916e+06    1.18482e+06   -4.67435e+06   -3.92820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13517e+02   -2.10989e+02    3.15898e+01    5.45211e-06

           Step           Time
       43375000    86750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18869e+04    6.07875e+04    4.12120e+04    3.68822e+03   -9.43291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80040e+04    3.77327e+05    9.44022e+05   -5.81149e+04   -7.30226e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12083e+04   -5.86167e+06    1.18098e+06   -4.68070e+06   -3.92801e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12501e+02   -2.10771e+02   -7.59919e+01    5.37280e-06

           Step           Time
       43380000    86760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14654e+04    6.07125e+04    4.12181e+04    3.63696e+03   -9.73549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82608e+04    3.78307e+05    9.45831e+05   -5.81695e+04   -7.29850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14187e+04   -5.85555e+06    1.18403e+06   -4.67152e+06   -3.92794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13310e+02   -2.11167e+02    2.10639e+01    5.36697e-06

           Step           Time
       43385000    86770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21449e+04    6.03154e+04    4.15532e+04    3.66814e+03   -9.66364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80582e+04    3.77206e+05    9.45601e+05   -5.81225e+04   -7.30543e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10461e+04   -5.86362e+06    1.18496e+06   -4.67867e+06   -3.92788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13554e+02   -2.10826e+02   -6.52668e+01    5.38991e-06

           Step           Time
       43390000    86780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18332e+04    6.01855e+04    4.12545e+04    3.53066e+03   -9.74870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81403e+04    3.79082e+05    9.52820e+05   -5.81381e+04   -7.31334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11927e+04   -5.86319e+06    1.17877e+06   -4.68442e+06   -3.92770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11917e+02   -2.10939e+02    6.04475e+01    5.45627e-06

           Step           Time
       43395000    86790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18202e+04    5.98871e+04    4.10909e+04    3.69946e+03   -9.76027e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81599e+04    3.78277e+05    9.48956e+05   -5.81968e+04   -7.31051e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10984e+04   -5.86547e+06    1.18647e+06   -4.67900e+06   -3.92772e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13956e+02   -2.11365e+02    4.44194e+01    5.33077e-06

           Step           Time
       43400000    86800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17301e+04    5.94613e+04    4.14681e+04    3.73146e+03   -9.82592e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82582e+04    3.79042e+05    9.51470e+05   -5.81377e+04   -7.30844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12018e+04   -5.86004e+06    1.18358e+06   -4.67646e+06   -3.92762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13191e+02   -2.10937e+02    3.31739e+01    5.42382e-06

           Step           Time
       43405000    86810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19697e+04    6.00747e+04    4.12647e+04    3.59149e+03   -9.66977e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83792e+04    3.78867e+05    9.46166e+05   -5.81249e+04   -7.30218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11436e+04   -5.85852e+06    1.18506e+06   -4.67346e+06   -3.92753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13582e+02   -2.10844e+02    9.98678e+00    5.50748e-06

           Step           Time
       43410000    86820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14884e+04    6.00341e+04    4.08128e+04    3.53936e+03   -9.61426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83595e+04    3.79041e+05    9.48675e+05   -5.81693e+04   -7.30714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13423e+04   -5.86163e+06    1.18098e+06   -4.68065e+06   -3.92747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12503e+02   -2.11166e+02    9.25823e+00    5.32077e-06

           Step           Time
       43415000    86830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21843e+04    6.02822e+04    4.12086e+04    3.77396e+03   -9.63237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80152e+04    3.78069e+05    9.45707e+05   -5.81841e+04   -7.30234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09416e+04   -5.85997e+06    1.18569e+06   -4.67428e+06   -3.92735e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13749e+02   -2.11273e+02   -3.11294e+01    5.36560e-06

           Step           Time
       43420000    86840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16667e+04    5.98977e+04    4.13226e+04    3.66649e+03   -9.58384e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81974e+04    3.78199e+05    9.46429e+05   -5.81486e+04   -7.30631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10153e+04   -5.86365e+06    1.18109e+06   -4.68256e+06   -3.92730e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12530e+02   -2.11016e+02   -2.42663e+01    5.40281e-06

           Step           Time
       43425000    86850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14029e+04    5.95028e+04    4.10716e+04    3.78465e+03   -9.66206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83623e+04    3.78406e+05    9.45624e+05   -5.81524e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08372e+04   -5.86282e+06    1.18488e+06   -4.67794e+06   -3.92733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13534e+02   -2.11043e+02   -4.21335e+00    5.45615e-06

           Step           Time
       43430000    86860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13700e+04    5.97355e+04    4.13501e+04    3.72364e+03   -9.48579e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82347e+04    3.77917e+05    9.42807e+05   -5.81275e+04   -7.29769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08571e+04   -5.85931e+06    1.18267e+06   -4.67664e+06   -3.92717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.10863e+02   -4.15305e+01    5.44691e-06

           Step           Time
       43435000    86870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17656e+04    6.00778e+04    4.16502e+04    3.81460e+03   -9.83674e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82179e+04    3.78025e+05    9.46889e+05   -5.81591e+04   -7.30285e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09414e+04   -5.85947e+06    1.18178e+06   -4.67768e+06   -3.92707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12714e+02   -2.11092e+02   -2.50827e+01    5.31754e-06

Writing checkpoint, step 43438900 at Thu Sep 12 17:50:34 2024


           Step           Time
       43440000    86880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18768e+04    5.97984e+04    4.13645e+04    3.69535e+03   -9.74472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81270e+04    3.77097e+05    9.49282e+05   -5.82176e+04   -7.30849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11819e+04   -5.86403e+06    1.18178e+06   -4.68226e+06   -3.92699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12713e+02   -2.11516e+02   -4.68920e+00    5.34719e-06

           Step           Time
       43445000    86890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15370e+04    5.98215e+04    4.13008e+04    3.62931e+03   -9.70390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80899e+04    3.78435e+05    9.45194e+05   -5.81773e+04   -7.30382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09023e+04   -5.86280e+06    1.18300e+06   -4.67980e+06   -3.92700e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.11224e+02   -4.62532e+01    5.35437e-06

           Step           Time
       43450000    86900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16703e+04    5.98253e+04    4.14971e+04    3.71823e+03   -9.75853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82469e+04    3.78122e+05    9.47257e+05   -5.82049e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11725e+04   -5.86003e+06    1.18304e+06   -4.67699e+06   -3.92684e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.11424e+02    2.67623e+01    5.33852e-06

           Step           Time
       43455000    86910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16461e+04    5.96167e+04    4.11867e+04    3.59182e+03   -9.69285e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84211e+04    3.77896e+05    9.55252e+05   -5.81904e+04   -7.31587e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07898e+04   -5.86535e+06    1.17925e+06   -4.68610e+06   -3.92673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12045e+02   -2.11319e+02    8.55074e+01    5.38026e-06

           Step           Time
       43460000    86920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15204e+04    5.97245e+04    4.10821e+04    3.61662e+03   -9.67611e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81359e+04    3.78323e+05    9.49643e+05   -5.80962e+04   -7.30651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09073e+04   -5.86133e+06    1.17954e+06   -4.68179e+06   -3.92666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12122e+02   -2.10636e+02   -1.47054e+01    5.40330e-06

           Step           Time
       43465000    86930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14268e+04    5.96329e+04    4.14470e+04    3.67601e+03   -9.65550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82995e+04    3.78712e+05    9.48239e+05   -5.82241e+04   -7.30603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10336e+04   -5.86145e+06    1.18356e+06   -4.67789e+06   -3.92657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13184e+02   -2.11563e+02    2.21825e+01    5.38625e-06

           Step           Time
       43470000    86940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18954e+04    5.99263e+04    4.14600e+04    3.64153e+03   -9.56639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81119e+04    3.77228e+05    9.46299e+05   -5.81633e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09724e+04   -5.86160e+06    1.18267e+06   -4.67893e+06   -3.92649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.11122e+02   -5.81811e+01    5.53793e-06

           Step           Time
       43475000    86950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15830e+04    6.01463e+04    4.12335e+04    3.65506e+03   -9.78798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84461e+04    3.77658e+05    9.49689e+05   -5.81195e+04   -7.30993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12157e+04   -5.86421e+06    1.18312e+06   -4.68109e+06   -3.92633e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13069e+02   -2.10805e+02    3.50169e+01    5.37049e-06

           Step           Time
       43480000    86960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13759e+04    5.95526e+04    4.08663e+04    3.58092e+03   -9.64065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82421e+04    3.78800e+05    9.50070e+05   -5.82225e+04   -7.31065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09778e+04   -5.86505e+06    1.18232e+06   -4.68272e+06   -3.92625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12858e+02   -2.11551e+02    2.32808e+01    5.38498e-06

           Step           Time
       43485000    86970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09555e+04    5.96127e+04    4.12904e+04    3.65834e+03   -9.87980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83941e+04    3.78672e+05    9.52322e+05   -5.81565e+04   -7.31156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11809e+04   -5.86351e+06    1.18066e+06   -4.68284e+06   -3.92625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12418e+02   -2.11073e+02    2.29044e+01    5.41116e-06

           Step           Time
       43490000    86980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15725e+04    6.08121e+04    4.13341e+04    3.65870e+03   -9.67251e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83175e+04    3.77967e+05    9.46886e+05   -5.81353e+04   -7.30210e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09791e+04   -5.85838e+06    1.18448e+06   -4.67390e+06   -3.92613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.10919e+02    1.62090e+00    5.43932e-06

           Step           Time
       43495000    86990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15414e+04    5.98454e+04    4.14191e+04    3.74971e+03   -9.75720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81307e+04    3.78386e+05    9.47749e+05   -5.81442e+04   -7.30491e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12668e+04   -5.86073e+06    1.17904e+06   -4.68169e+06   -3.92600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11989e+02   -2.10984e+02    1.71637e+01    5.40584e-06

           Step           Time
       43500000    87000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13852e+04    6.04638e+04    4.10997e+04    3.54546e+03   -9.76166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81917e+04    3.78617e+05    9.45278e+05   -5.81757e+04   -7.30127e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09515e+04   -5.85967e+06    1.17927e+06   -4.68041e+06   -3.92601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12048e+02   -2.11212e+02   -5.72850e+00    5.29309e-06

           Step           Time
       43505000    87010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19784e+04    5.93930e+04    4.15382e+04    3.70248e+03   -9.79788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83279e+04    3.77829e+05    9.48108e+05   -5.82223e+04   -7.30657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11758e+04   -5.86254e+06    1.18166e+06   -4.68088e+06   -3.92585e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12682e+02   -2.11550e+02    2.96294e+01    5.46083e-06

           Step           Time
       43510000    87020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18103e+04    6.04791e+04    4.12009e+04    3.49413e+03   -9.77832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82893e+04    3.77512e+05    9.46206e+05   -5.81516e+04   -7.30301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07556e+04   -5.86119e+06    1.18476e+06   -4.67643e+06   -3.92582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13503e+02   -2.11037e+02   -2.62848e+00    5.37313e-06

           Step           Time
       43515000    87030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15978e+04    6.01632e+04    4.13191e+04    3.63553e+03   -9.74258e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81967e+04    3.78068e+05    9.47253e+05   -5.81173e+04   -7.30432e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08843e+04   -5.86106e+06    1.18338e+06   -4.67769e+06   -3.92572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13136e+02   -2.10789e+02    8.05876e+00    5.44088e-06

           Step           Time
       43520000    87040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20071e+04    5.94845e+04    4.15928e+04    3.79844e+03   -9.88040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83419e+04    3.77768e+05    9.43176e+05   -5.81022e+04   -7.29792e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11706e+04   -5.85857e+06    1.18442e+06   -4.67415e+06   -3.92563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13412e+02   -2.10679e+02   -7.02706e+01    5.48338e-06

           Step           Time
       43525000    87050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14201e+04    5.95417e+04    4.11261e+04    3.73873e+03   -9.73931e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83040e+04    3.78778e+05    9.49770e+05   -5.81610e+04   -7.30771e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08901e+04   -5.86204e+06    1.18522e+06   -4.67682e+06   -3.92554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13625e+02   -2.11105e+02    5.39395e+01    5.43523e-06

           Step           Time
       43530000    87060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18587e+04    6.05204e+04    4.12877e+04    3.60330e+03   -9.76400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82640e+04    3.77580e+05    9.48561e+05   -5.80760e+04   -7.30034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11005e+04   -5.85541e+06    1.18119e+06   -4.67422e+06   -3.92546e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12557e+02   -2.10490e+02    2.44348e+01    5.35260e-06

           Step           Time
       43535000    87070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16197e+04    6.03654e+04    4.11152e+04    3.72826e+03   -9.68478e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82764e+04    3.77129e+05    9.45721e+05   -5.80864e+04   -7.30306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08835e+04   -5.86199e+06    1.18204e+06   -4.67995e+06   -3.92540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12782e+02   -2.10565e+02   -3.78895e+01    5.40523e-06

           Step           Time
       43540000    87080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13078e+04    6.01350e+04    4.10887e+04    3.67793e+03   -9.53232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83279e+04    3.77822e+05    9.42976e+05   -5.81945e+04   -7.29964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09366e+04   -5.86109e+06    1.18199e+06   -4.67910e+06   -3.92527e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.11348e+02   -5.23002e+01    5.50476e-06

           Step           Time
       43545000    87090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18701e+04    5.96211e+04    4.10802e+04    3.48301e+03   -9.65729e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82658e+04    3.77756e+05    9.46371e+05   -5.80509e+04   -7.30040e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13885e+04   -5.85827e+06    1.18286e+06   -4.67541e+06   -3.92520e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13001e+02   -2.10308e+02   -3.01483e+01    5.41999e-06

           Step           Time
       43550000    87100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.08772e+04    6.03341e+04    4.14068e+04    3.56328e+03   -9.51876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84118e+04    3.77845e+05    9.47678e+05   -5.81346e+04   -7.30249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13485e+04   -5.85868e+06    1.18376e+06   -4.67492e+06   -3.92517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13237e+02   -2.10914e+02    6.17551e+01    5.46837e-06

           Step           Time
       43555000    87110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19755e+04    5.97542e+04    4.12411e+04    3.62416e+03   -9.63693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83467e+04    3.77915e+05    9.52089e+05   -5.81630e+04   -7.30991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09783e+04   -5.86179e+06    1.18084e+06   -4.68095e+06   -3.92500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12464e+02   -2.11120e+02    6.53991e+01    5.49314e-06

           Step           Time
       43560000    87120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19328e+04    6.10327e+04    4.07136e+04    3.67011e+03   -9.62614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80111e+04    3.77205e+05    9.50441e+05   -5.82032e+04   -7.30522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13455e+04   -5.85870e+06    1.17930e+06   -4.67939e+06   -3.92482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12058e+02   -2.11411e+02    2.38049e+01    5.44558e-06

           Step           Time
       43565000    87130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13059e+04    6.02764e+04    4.10347e+04    3.72429e+03   -9.67089e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85791e+04    3.78110e+05    9.50487e+05   -5.81594e+04   -7.30241e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14332e+04   -5.85529e+06    1.18577e+06   -4.66952e+06   -3.92487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13769e+02   -2.11094e+02    6.65583e+01    5.48670e-06

           Step           Time
       43570000    87140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14446e+04    5.97231e+04    4.12265e+04    3.60666e+03   -9.56533e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81567e+04    3.77577e+05    9.48003e+05   -5.81217e+04   -7.30520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13114e+04   -5.86184e+06    1.18290e+06   -4.67894e+06   -3.92486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.10821e+02    1.12480e+00    5.45734e-06

           Step           Time
       43575000    87150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11911e+04    5.99129e+04    4.09818e+04    3.72879e+03   -9.51591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82427e+04    3.78685e+05    9.46752e+05   -5.82809e+04   -7.30943e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10007e+04   -5.86673e+06    1.18114e+06   -4.68559e+06   -3.92479e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12545e+02   -2.11975e+02    4.61993e+01    5.39991e-06

           Step           Time
       43580000    87160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11554e+04    5.97551e+04    4.12834e+04    3.64438e+03   -9.64321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83953e+04    3.78745e+05    9.47606e+05   -5.81444e+04   -7.30676e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06687e+04   -5.86329e+06    1.18182e+06   -4.68147e+06   -3.92462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12725e+02   -2.10985e+02   -3.27840e+00    5.45311e-06

           Step           Time
       43585000    87170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17415e+04    5.99319e+04    4.10902e+04    3.69775e+03   -9.61988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81388e+04    3.78389e+05    9.48626e+05   -5.81434e+04   -7.30641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12044e+04   -5.86135e+06    1.18388e+06   -4.67747e+06   -3.92453e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.10978e+02   -1.54323e+01    5.40365e-06

           Step           Time
       43590000    87180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16367e+04    6.02123e+04    4.12128e+04    3.55824e+03   -9.51249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79639e+04    3.78931e+05    9.50306e+05   -5.81530e+04   -7.30745e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13059e+04   -5.85999e+06    1.18480e+06   -4.67518e+06   -3.92447e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13514e+02   -2.11047e+02    2.71169e+01    5.45735e-06

           Step           Time
       43595000    87190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17856e+04    6.01602e+04    4.12949e+04    3.78808e+03   -9.88638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82092e+04    3.77851e+05    9.48771e+05   -5.81055e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12047e+04   -5.85847e+06    1.18134e+06   -4.67713e+06   -3.92429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12597e+02   -2.10703e+02    7.94296e+00    5.41538e-06

           Step           Time
       43600000    87200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16799e+04    6.04413e+04    4.13556e+04    3.75363e+03   -9.77278e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84143e+04    3.77695e+05    9.49373e+05   -5.82096e+04   -7.30729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06373e+04   -5.86192e+06    1.18170e+06   -4.68022e+06   -3.92426e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12693e+02   -2.11458e+02    5.74260e+01    5.41455e-06

           Step           Time
       43605000    87210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12563e+04    5.97887e+04    4.14521e+04    3.77826e+03   -9.84393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83670e+04    3.78376e+05    9.46238e+05   -5.81161e+04   -7.30256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08935e+04   -5.86037e+06    1.18663e+06   -4.67374e+06   -3.92434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13996e+02   -2.10780e+02    8.16228e+00    5.50329e-06

Writing checkpoint, step 43607300 at Thu Sep 12 18:05:34 2024


           Step           Time
       43610000    87220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17158e+04    6.00270e+04    4.15490e+04    3.60075e+03   -9.87975e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86264e+04    3.77555e+05    9.41705e+05   -5.81707e+04   -7.29594e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08967e+04   -5.85831e+06    1.17977e+06   -4.67855e+06   -3.92410e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12181e+02   -2.11176e+02   -2.91368e+01    5.30258e-06

           Step           Time
       43615000    87230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15937e+04    5.98598e+04    4.13379e+04    3.63441e+03   -9.95042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83289e+04    3.77917e+05    9.49143e+05   -5.82132e+04   -7.30838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10780e+04   -5.86365e+06    1.18238e+06   -4.68126e+06   -3.92408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.11484e+02    8.57964e+00    5.49979e-06

           Step           Time
       43620000    87240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18485e+04    5.97792e+04    4.12003e+04    3.73500e+03   -9.60994e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81654e+04    3.77768e+05    9.41340e+05   -5.81308e+04   -7.29917e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07371e+04   -5.86234e+06    1.18576e+06   -4.67658e+06   -3.92405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13766e+02   -2.10886e+02   -1.03280e+02    5.33052e-06

           Step           Time
       43625000    87250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16746e+04    6.05170e+04    4.09628e+04    3.64856e+03   -9.67013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82942e+04    3.78284e+05    9.50585e+05   -5.80941e+04   -7.30559e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13542e+04   -5.85803e+06    1.18318e+06   -4.67486e+06   -3.92388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.10620e+02    4.33840e+01    5.42115e-06

           Step           Time
       43630000    87260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14750e+04    6.05190e+04    4.15833e+04    3.69728e+03   -9.64808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84823e+04    3.78294e+05    9.45265e+05   -5.81404e+04   -7.30281e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08806e+04   -5.86040e+06    1.18532e+06   -4.67508e+06   -3.92381e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13650e+02   -2.10956e+02    1.97011e+01    5.39849e-06

           Step           Time
       43635000    87270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17687e+04    6.04590e+04    4.12147e+04    3.71948e+03   -9.50447e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82120e+04    3.78505e+05    9.43831e+05   -5.81112e+04   -7.29742e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12885e+04   -5.85603e+06    1.18417e+06   -4.67186e+06   -3.92379e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13347e+02   -2.10745e+02   -5.78858e+01    5.44211e-06

           Step           Time
       43640000    87280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18661e+04    6.03120e+04    4.11706e+04    3.74198e+03   -9.86899e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81699e+04    3.79130e+05    9.43097e+05   -5.81027e+04   -7.29891e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13966e+04   -5.85799e+06    1.18460e+06   -4.67339e+06   -3.92358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13460e+02   -2.10683e+02   -9.15487e+01    5.42893e-06

           Step           Time
       43645000    87290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18816e+04    6.01908e+04    4.13439e+04    3.53269e+03   -9.42034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82486e+04    3.78288e+05    9.50074e+05   -5.81374e+04   -7.30872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13014e+04   -5.86142e+06    1.17929e+06   -4.68213e+06   -3.92352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12054e+02   -2.10934e+02    2.33884e+01    5.39874e-06

           Step           Time
       43650000    87300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12802e+04    6.06164e+04    4.11507e+04    3.80879e+03   -9.41241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85689e+04    3.78289e+05    9.49133e+05   -5.82217e+04   -7.30641e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10002e+04   -5.86019e+06    1.18377e+06   -4.67642e+06   -3.92343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13241e+02   -2.11545e+02    7.67693e+01    5.48843e-06

           Step           Time
       43655000    87310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17401e+04    5.97705e+04    4.13233e+04    3.65043e+03   -9.64951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83255e+04    3.78287e+05    9.47119e+05   -5.81215e+04   -7.30021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13169e+04   -5.85645e+06    1.17629e+06   -4.68016e+06   -3.92334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11262e+02   -2.10819e+02    9.51426e+00    5.40373e-06

           Step           Time
       43660000    87320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17751e+04    6.00607e+04    4.11926e+04    3.79727e+03   -9.60044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81595e+04    3.78271e+05    9.44926e+05   -5.82018e+04   -7.30306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09685e+04   -5.86172e+06    1.18310e+06   -4.67862e+06   -3.92334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.11402e+02   -3.94096e+01    5.37612e-06

           Step           Time
       43665000    87330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10348e+04    5.96251e+04    4.11596e+04    3.68558e+03   -9.70312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81692e+04    3.78450e+05    9.46791e+05   -5.82460e+04   -7.30952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06184e+04   -5.86793e+06    1.17942e+06   -4.68851e+06   -3.92330e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12089e+02   -2.11722e+02    1.01045e+01    5.48276e-06

           Step           Time
       43670000    87340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11379e+04    5.99966e+04    4.14165e+04    3.73794e+03   -9.67575e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.87105e+04    3.78362e+05    9.43266e+05   -5.80798e+04   -7.29650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12253e+04   -5.85640e+06    1.18272e+06   -4.67368e+06   -3.92318e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12962e+02   -2.10517e+02    2.10344e+01    5.48810e-06

           Step           Time
       43675000    87350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19658e+04    6.01493e+04    4.14721e+04    3.81982e+03   -9.79194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83008e+04    3.77376e+05    9.44789e+05   -5.80790e+04   -7.30083e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11373e+04   -5.85969e+06    1.18114e+06   -4.67855e+06   -3.92312e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12545e+02   -2.10511e+02   -4.78951e+01    5.42409e-06

           Step           Time
       43680000    87360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13790e+04    5.97096e+04    4.12628e+04    3.70792e+03   -9.69801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82949e+04    3.78387e+05    9.48771e+05   -5.81500e+04   -7.30687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09442e+04   -5.86226e+06    1.17949e+06   -4.68276e+06   -3.92303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12109e+02   -2.11026e+02    3.50379e+01    5.37376e-06

           Step           Time
       43685000    87370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19208e+04    6.08246e+04    4.11511e+04    3.62246e+03   -9.46808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81799e+04    3.77627e+05    9.45870e+05   -5.81284e+04   -7.30851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11180e+04   -5.86579e+06    1.18269e+06   -4.68310e+06   -3.92291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.10869e+02   -4.16418e+01    5.44266e-06

           Step           Time
       43690000    87380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14577e+04    5.98311e+04    4.10693e+04    3.75344e+03   -9.72549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80853e+04    3.78488e+05    9.43017e+05   -5.81448e+04   -7.29757e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12960e+04   -5.85845e+06    1.18340e+06   -4.67505e+06   -3.92291e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13142e+02   -2.10988e+02   -6.80844e+01    5.58496e-06

           Step           Time
       43695000    87390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18037e+04    6.05875e+04    4.11998e+04    3.65853e+03   -9.53938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83858e+04    3.77073e+05    9.47049e+05   -5.82552e+04   -7.29991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08710e+04   -5.85708e+06    1.18490e+06   -4.67218e+06   -3.92276e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13539e+02   -2.11789e+02    2.15306e+01    5.47383e-06

           Step           Time
       43700000    87400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17601e+04    5.93355e+04    4.11090e+04    3.63279e+03   -9.57030e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83277e+04    3.77623e+05    9.44013e+05   -5.80289e+04   -7.29890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12616e+04   -5.85943e+06    1.17996e+06   -4.67947e+06   -3.92269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12232e+02   -2.10148e+02   -3.86472e+01    5.44347e-06

           Step           Time
       43705000    87410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17349e+04    6.06544e+04    4.10748e+04    3.75390e+03   -9.84633e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84867e+04    3.77578e+05    9.47644e+05   -5.81281e+04   -7.30220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09798e+04   -5.85827e+06    1.18440e+06   -4.67388e+06   -3.92255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13406e+02   -2.10867e+02   -1.08205e+01    5.55702e-06

           Step           Time
       43710000    87420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14943e+04    6.04229e+04    4.12019e+04    3.61976e+03   -9.58081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83526e+04    3.77309e+05    9.40646e+05   -5.81460e+04   -7.29661e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08221e+04   -5.86047e+06    1.18287e+06   -4.67760e+06   -3.92247e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13001e+02   -2.10997e+02   -6.14176e+01    5.41614e-06

           Step           Time
       43715000    87430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14938e+04    5.99570e+04    4.12856e+04    3.55321e+03   -9.74115e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83158e+04    3.77856e+05    9.49712e+05   -5.82215e+04   -7.30775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10340e+04   -5.86250e+06    1.18179e+06   -4.68072e+06   -3.92243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12716e+02   -2.11545e+02    4.92231e+01    5.48866e-06

           Step           Time
       43720000    87440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12095e+04    5.95699e+04    4.09384e+04    3.73993e+03   -9.76876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82563e+04    3.77330e+05    9.43685e+05   -5.81380e+04   -7.30283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08549e+04   -5.86515e+06    1.18139e+06   -4.68376e+06   -3.92241e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12611e+02   -2.10939e+02   -3.80449e+01    5.43435e-06

           Step           Time
       43725000    87450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.08975e+04    5.99519e+04    4.08884e+04    3.58908e+03   -9.68643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81154e+04    3.77538e+05    9.52758e+05   -5.81416e+04   -7.31361e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09339e+04   -5.86676e+06    1.18238e+06   -4.68438e+06   -3.92226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.10965e+02    4.27983e+01    5.36925e-06

           Step           Time
       43730000    87460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19102e+04    5.96704e+04    4.13308e+04    3.77120e+03   -9.77386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81943e+04    3.76604e+05    9.49734e+05   -5.82407e+04   -7.30831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07787e+04   -5.86433e+06    1.18202e+06   -4.68231e+06   -3.92221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.11684e+02    1.45509e+01    5.39398e-06

           Step           Time
       43735000    87470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16433e+04    6.07450e+04    4.12883e+04    3.73288e+03   -9.67429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83795e+04    3.77641e+05    9.50257e+05   -5.82088e+04   -7.30337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10100e+04   -5.85655e+06    1.18775e+06   -4.66880e+06   -3.92210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14294e+02   -2.11452e+02    7.45626e+01    5.39928e-06

           Step           Time
       43740000    87480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20309e+04    5.97023e+04    4.11250e+04    3.57022e+03   -9.53409e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81433e+04    3.77498e+05    9.53708e+05   -5.81505e+04   -7.31700e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10764e+04   -5.86783e+06    1.18242e+06   -4.68541e+06   -3.92187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12882e+02   -2.11029e+02    3.31953e+01    5.40183e-06

           Step           Time
       43745000    87490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14499e+04    6.02188e+04    4.14033e+04    3.75399e+03   -9.63008e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81539e+04    3.76609e+05    9.44009e+05   -5.80843e+04   -7.29969e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11894e+04   -5.86062e+06    1.18152e+06   -4.67909e+06   -3.92189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12646e+02   -2.10550e+02   -6.50125e+01    5.54396e-06

           Step           Time
       43750000    87500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14687e+04    6.01968e+04    4.11976e+04    3.46804e+03   -9.60979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80756e+04    3.77866e+05    9.51762e+05   -5.82111e+04   -7.31012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05244e+04   -5.86338e+06    1.18473e+06   -4.67865e+06   -3.92187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13493e+02   -2.11469e+02    3.36459e+01    5.45700e-06

           Step           Time
       43755000    87510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16668e+04    6.00973e+04    4.10810e+04    3.55942e+03   -9.53719e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83793e+04    3.77423e+05    9.47518e+05   -5.81716e+04   -7.30621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08733e+04   -5.86332e+06    1.18164e+06   -4.68169e+06   -3.92171e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12675e+02   -2.11182e+02    5.53116e+00    5.38771e-06

           Step           Time
       43760000    87520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12350e+04    6.01766e+04    4.15006e+04    3.71351e+03   -9.99440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81599e+04    3.78207e+05    9.44065e+05   -5.81522e+04   -7.29795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12575e+04   -5.85778e+06    1.18329e+06   -4.67449e+06   -3.92168e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13113e+02   -2.11042e+02    1.64576e+00    5.52003e-06

           Step           Time
       43765000    87530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18112e+04    6.02686e+04    4.13633e+04    3.70815e+03   -9.55642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81694e+04    3.78100e+05    9.51346e+05   -5.81818e+04   -7.31511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11560e+04   -5.86693e+06    1.18249e+06   -4.68444e+06   -3.92154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12902e+02   -2.11256e+02   -4.34822e+00    5.41500e-06

           Step           Time
       43770000    87540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20953e+04    6.01633e+04    4.13328e+04    3.67338e+03   -9.85954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82289e+04    3.77328e+05    9.46923e+05   -5.81791e+04   -7.30206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10606e+04   -5.85929e+06    1.18248e+06   -4.67682e+06   -3.92155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12899e+02   -2.11237e+02   -8.22484e+00    5.40768e-06

           Step           Time
       43775000    87550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16593e+04    6.04947e+04    4.13084e+04    3.46929e+03   -9.59024e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83779e+04    3.77383e+05    9.46123e+05   -5.81834e+04   -7.29994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06633e+04   -5.85824e+06    1.18160e+06   -4.67664e+06   -3.92143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12667e+02   -2.11268e+02    1.20269e+01    5.48415e-06

Writing checkpoint, step 43775900 at Thu Sep 12 18:20:34 2024


           Step           Time
       43780000    87560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17516e+04    5.99398e+04    4.12539e+04    3.64914e+03   -9.68940e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82847e+04    3.76766e+05    9.44561e+05   -5.81050e+04   -7.29973e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10635e+04   -5.86025e+06    1.18445e+06   -4.67580e+06   -3.92141e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13419e+02   -2.10700e+02   -5.76745e+01    5.44674e-06

           Step           Time
       43785000    87570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12685e+04    6.03972e+04    4.10246e+04    3.59112e+03   -9.62919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84199e+04    3.78176e+05    9.43791e+05   -5.81311e+04   -7.29863e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12289e+04   -5.85849e+06    1.17917e+06   -4.67932e+06   -3.92129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12023e+02   -2.10889e+02   -4.21426e+01    5.55037e-06

           Step           Time
       43790000    87580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18792e+04    5.96006e+04    4.11071e+04    3.48050e+03   -9.67080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83466e+04    3.77363e+05    9.49211e+05   -5.81591e+04   -7.30839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09504e+04   -5.86428e+06    1.17926e+06   -4.68502e+06   -3.92117e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12048e+02   -2.11091e+02    3.21973e+01    5.36611e-06

           Step           Time
       43795000    87590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19036e+04    6.04265e+04    4.10087e+04    3.64327e+03   -9.60756e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82671e+04    3.76806e+05    9.47367e+05   -5.81321e+04   -7.30384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11285e+04   -5.86103e+06    1.18501e+06   -4.67602e+06   -3.92112e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13568e+02   -2.10896e+02   -2.09279e+01    5.44207e-06

           Step           Time
       43800000    87600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22554e+04    6.07477e+04    4.10817e+04    3.64534e+03   -9.65629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78121e+04    3.77134e+05    9.49096e+05   -5.81758e+04   -7.30627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09859e+04   -5.86134e+06    1.18481e+06   -4.67653e+06   -3.92098e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13516e+02   -2.11213e+02   -2.70380e+01    5.47100e-06

           Step           Time
       43805000    87610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15371e+04    5.94288e+04    4.13174e+04    3.59426e+03   -9.73536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82145e+04    3.78296e+05    9.42387e+05   -5.81122e+04   -7.30260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09414e+04   -5.86473e+06    1.18417e+06   -4.68056e+06   -3.92104e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13345e+02   -2.10752e+02   -7.98163e+01    5.52530e-06

           Step           Time
       43810000    87620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16557e+04    6.05085e+04    4.13546e+04    3.68395e+03   -9.78509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81977e+04    3.77358e+05    9.49667e+05   -5.80051e+04   -7.30067e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12832e+04   -5.85475e+06    1.18173e+06   -4.67302e+06   -3.92082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12701e+02   -2.09977e+02    6.71104e+00    5.47651e-06

           Step           Time
       43815000    87630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12993e+04    5.94949e+04    4.11917e+04    3.56594e+03   -9.52906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82335e+04    3.77529e+05    9.50858e+05   -5.82189e+04   -7.31114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12621e+04   -5.86546e+06    1.18046e+06   -4.68499e+06   -3.92074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12366e+02   -2.11525e+02    3.25100e+01    5.54726e-06

           Step           Time
       43820000    87640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13795e+04    6.12538e+04    4.10225e+04    3.69192e+03   -9.56668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80968e+04    3.76913e+05    9.50054e+05   -5.81301e+04   -7.30359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08190e+04   -5.85806e+06    1.18429e+06   -4.67377e+06   -3.92064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13379e+02   -2.10881e+02    5.39609e+01    5.48492e-06

           Step           Time
       43825000    87650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17304e+04    6.02481e+04    4.12969e+04    3.63064e+03   -9.61342e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83268e+04    3.75996e+05    9.47620e+05   -5.81241e+04   -7.30260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10147e+04   -5.86047e+06    1.18269e+06   -4.67778e+06   -3.92056e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12955e+02   -2.10838e+02    2.41994e+01    5.51351e-06

           Step           Time
       43830000    87660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12566e+04    6.11764e+04    4.09686e+04    3.86648e+03   -9.43993e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81720e+04    3.76636e+05    9.46193e+05   -5.81037e+04   -7.29835e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10881e+04   -5.85653e+06    1.18253e+06   -4.67400e+06   -3.92047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12912e+02   -2.10690e+02    7.59262e+00    5.48409e-06

           Step           Time
       43835000    87670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21347e+04    5.98863e+04    4.09724e+04    3.78072e+03   -9.52245e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82238e+04    3.76300e+05    9.46225e+05   -5.81519e+04   -7.30033e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13732e+04   -5.85911e+06    1.18385e+06   -4.67526e+06   -3.92040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.11039e+02   -1.04879e+01    5.45387e-06

           Step           Time
       43840000    87680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21240e+04    6.03218e+04    4.13966e+04    3.77045e+03   -9.75878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80392e+04    3.76564e+05    9.48257e+05   -5.81344e+04   -7.30485e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10323e+04   -5.86124e+06    1.18135e+06   -4.67988e+06   -3.92023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12601e+02   -2.10913e+02   -6.21325e+00    5.41211e-06

           Step           Time
       43845000    87690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19606e+04    6.03648e+04    4.16405e+04    3.68279e+03   -9.78346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82909e+04    3.77041e+05    9.49509e+05   -5.81678e+04   -7.30405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10873e+04   -5.85843e+06    1.18688e+06   -4.67154e+06   -3.92020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14064e+02   -2.11155e+02    3.01211e+01    5.35427e-06

           Step           Time
       43850000    87700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12933e+04    5.94486e+04    4.14686e+04    3.64836e+03   -9.51573e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83646e+04    3.77268e+05    9.49182e+05   -5.81559e+04   -7.31182e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09211e+04   -5.86790e+06    1.18179e+06   -4.68611e+06   -3.92015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12717e+02   -2.11069e+02    8.06720e+00    5.41909e-06

           Step           Time
       43855000    87710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15794e+04    5.99068e+04    4.11494e+04    3.64721e+03   -9.63100e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81092e+04    3.76677e+05    9.46840e+05   -5.81331e+04   -7.30302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08308e+04   -5.86205e+06    1.18173e+06   -4.68032e+06   -3.92015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12701e+02   -2.10903e+02   -3.50579e+01    5.47857e-06

           Step           Time
       43860000    87720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21480e+04    6.03634e+04    4.12642e+04    3.68365e+03   -9.57288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83289e+04    3.76214e+05    9.48929e+05   -5.82081e+04   -7.30600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09762e+04   -5.86187e+06    1.18156e+06   -4.68031e+06   -3.91994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12655e+02   -2.11447e+02    2.43217e+01    5.36456e-06

           Step           Time
       43865000    87730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16806e+04    6.02179e+04    4.12810e+04    3.61390e+03   -9.76655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80892e+04    3.76168e+05    9.46217e+05   -5.80995e+04   -7.30104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14546e+04   -5.86019e+06    1.18154e+06   -4.67865e+06   -3.91997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12651e+02   -2.10660e+02   -3.05979e+01    5.48941e-06

           Step           Time
       43870000    87740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17134e+04    6.04377e+04    4.09921e+04    3.64031e+03   -9.65589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83648e+04    3.76666e+05    9.47101e+05   -5.81623e+04   -7.30219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11558e+04   -5.85994e+06    1.18253e+06   -4.67741e+06   -3.91983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12912e+02   -2.11115e+02    1.39217e+01    5.47274e-06

           Step           Time
       43875000    87750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11616e+04    5.98466e+04    4.11710e+04    3.66869e+03   -9.68282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81853e+04    3.76916e+05    9.48421e+05   -5.81288e+04   -7.30605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10920e+04   -5.86340e+06    1.18053e+06   -4.68287e+06   -3.91978e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12383e+02   -2.10872e+02    2.34439e+01    5.48620e-06

           Step           Time
       43880000    87760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15520e+04    6.03872e+04    4.11401e+04    3.64517e+03   -9.63241e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83239e+04    3.76077e+05    9.42523e+05   -5.81861e+04   -7.29868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10732e+04   -5.86177e+06    1.18108e+06   -4.68070e+06   -3.91962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12528e+02   -2.11288e+02   -4.23285e+01    5.50014e-06

           Step           Time
       43885000    87770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15847e+04    6.00239e+04    4.10884e+04    3.50502e+03   -9.55857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83867e+04    3.77090e+05    9.48859e+05   -5.82538e+04   -7.30880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07279e+04   -5.86534e+06    1.18571e+06   -4.67963e+06   -3.91961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13754e+02   -2.11779e+02    3.75558e+01    5.34905e-06

           Step           Time
       43890000    87780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17244e+04    5.99893e+04    4.13179e+04    3.69395e+03   -9.87254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80740e+04    3.75778e+05    9.48508e+05   -5.82321e+04   -7.30396e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13729e+04   -5.86161e+06    1.18120e+06   -4.68041e+06   -3.91957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12559e+02   -2.11621e+02    2.07479e+01    5.34175e-06

           Step           Time
       43895000    87790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12063e+04    5.99586e+04    4.13086e+04    3.63365e+03   -9.73632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83210e+04    3.77530e+05    9.44827e+05   -5.81260e+04   -7.30128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11312e+04   -5.86123e+06    1.18345e+06   -4.67778e+06   -3.91957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13155e+02   -2.10852e+02   -2.03979e+00    5.42820e-06

           Step           Time
       43900000    87800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15426e+04    6.08769e+04    4.14150e+04    3.63246e+03   -9.55402e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81875e+04    3.76675e+05    9.49484e+05   -5.81749e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07076e+04   -5.86053e+06    1.18427e+06   -4.67625e+06   -3.91933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13374e+02   -2.11206e+02    3.24501e+01    5.51410e-06

           Step           Time
       43905000    87810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10987e+04    6.05549e+04    4.10377e+04    3.57281e+03   -9.72661e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84484e+04    3.77745e+05    9.44346e+05   -5.81894e+04   -7.29957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08116e+04   -5.85987e+06    1.18144e+06   -4.67844e+06   -3.91924e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12623e+02   -2.11311e+02   -1.80980e+01    5.41949e-06

           Step           Time
       43910000    87820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17880e+04    6.00489e+04    4.10215e+04    3.72891e+03   -9.66364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82953e+04    3.77767e+05    9.42335e+05   -5.81861e+04   -7.29617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07090e+04   -5.85832e+06    1.18433e+06   -4.67399e+06   -3.91926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13390e+02   -2.11288e+02   -3.03017e+01    5.42588e-06

           Step           Time
       43915000    87830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24796e+04    5.96687e+04    4.15693e+04    3.70980e+03   -9.87678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78578e+04    3.77440e+05    9.48533e+05   -5.81012e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10386e+04   -5.85968e+06    1.18446e+06   -4.67522e+06   -3.91909e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13422e+02   -2.10672e+02   -1.09668e+01    5.41637e-06

           Step           Time
       43920000    87840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16079e+04    5.98827e+04    4.13901e+04    3.64982e+03   -9.71413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80385e+04    3.77746e+05    9.46594e+05   -5.81448e+04   -7.30337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10209e+04   -5.86130e+06    1.18303e+06   -4.67828e+06   -3.91900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13043e+02   -2.10988e+02   -2.47612e+01    5.31291e-06

           Step           Time
       43925000    87850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14757e+04    5.98271e+04    4.12295e+04    3.69996e+03   -9.78400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83764e+04    3.77514e+05    9.48770e+05   -5.82233e+04   -7.30489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11588e+04   -5.86084e+06    1.18417e+06   -4.67667e+06   -3.91905e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13346e+02   -2.11557e+02    2.89024e+01    5.36559e-06

           Step           Time
       43930000    87860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15315e+04    6.01425e+04    4.10723e+04    3.75094e+03   -9.61974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83938e+04    3.77502e+05    9.51079e+05   -5.81871e+04   -7.31107e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11061e+04   -5.86430e+06    1.18412e+06   -4.68018e+06   -3.91886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13334e+02   -2.11295e+02    7.70427e+01    5.35495e-06

           Step           Time
       43935000    87870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15661e+04    6.03406e+04    4.13424e+04    3.72000e+03   -9.51957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85127e+04    3.77372e+05    9.46894e+05   -5.82153e+04   -7.30526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09666e+04   -5.86228e+06    1.18353e+06   -4.67875e+06   -3.91876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.11500e+02    3.25612e+01    5.40043e-06

           Step           Time
       43940000    87880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18582e+04    6.04756e+04    4.15585e+04    3.57198e+03   -9.65440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81372e+04    3.76883e+05    9.45611e+05   -5.81639e+04   -7.30101e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12028e+04   -5.85953e+06    1.18516e+06   -4.67437e+06   -3.91881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13607e+02   -2.11126e+02   -2.68583e+01    5.47222e-06

Writing checkpoint, step 43944300 at Thu Sep 12 18:35:34 2024


           Step           Time
       43945000    87890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16397e+04    6.06079e+04    4.12553e+04    3.60869e+03   -9.75073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81432e+04    3.76065e+05    9.44691e+05   -5.80929e+04   -7.29687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11357e+04   -5.85756e+06    1.18198e+06   -4.67558e+06   -3.91877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.10612e+02   -3.86311e+01    5.48917e-06

           Step           Time
       43950000    87900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22883e+04    5.97251e+04    4.10556e+04    3.62869e+03   -9.81493e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79342e+04    3.76855e+05    9.39237e+05   -5.81921e+04   -7.29725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09140e+04   -5.86362e+06    1.18217e+06   -4.68144e+06   -3.91858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12818e+02   -2.11331e+02   -1.17602e+02    5.45310e-06

           Step           Time
       43955000    87910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12934e+04    6.02689e+04    4.11469e+04    3.81762e+03   -9.86362e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81808e+04    3.77163e+05    9.49455e+05   -5.80982e+04   -7.31054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09959e+04   -5.86618e+06    1.18188e+06   -4.68430e+06   -3.91847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12740e+02   -2.10650e+02   -3.60164e+00    5.41259e-06

           Step           Time
       43960000    87920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16860e+04    5.98385e+04    4.13128e+04    3.46858e+03   -9.78387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82190e+04    3.77349e+05    9.50001e+05   -5.81738e+04   -7.31049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11455e+04   -5.86542e+06    1.18126e+06   -4.68417e+06   -3.91840e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12576e+02   -2.11198e+02    1.16147e+01    5.38883e-06

           Step           Time
       43965000    87930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18057e+04    5.94793e+04    4.10829e+04    3.63454e+03   -9.49727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83207e+04    3.77461e+05    9.50179e+05   -5.80825e+04   -7.31021e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09623e+04   -5.86487e+06    1.18345e+06   -4.68141e+06   -3.91838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.10537e+02    1.03462e+01    5.42436e-06

           Step           Time
       43970000    87940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13583e+04    6.05412e+04    4.11988e+04    3.65825e+03   -9.83227e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81117e+04    3.78131e+05    9.48730e+05   -5.81374e+04   -7.30371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12102e+04   -5.85874e+06    1.18374e+06   -4.67500e+06   -3.91827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13233e+02   -2.10934e+02    5.35841e+01    5.36806e-06

           Step           Time
       43975000    87950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17351e+04    6.03106e+04    4.11949e+04    3.61527e+03   -9.68989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82350e+04    3.77472e+05    9.46601e+05   -5.81282e+04   -7.30175e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12755e+04   -5.85913e+06    1.18493e+06   -4.67421e+06   -3.91829e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13546e+02   -2.10868e+02   -4.34626e+01    5.43442e-06

           Step           Time
       43980000    87960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13496e+04    5.98589e+04    4.09281e+04    3.50100e+03   -9.63222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81401e+04    3.77706e+05    9.48055e+05   -5.80823e+04   -7.30270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11787e+04   -5.85970e+06    1.18314e+06   -4.67656e+06   -3.91823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13074e+02   -2.10535e+02    4.55885e+01    5.42932e-06

           Step           Time
       43985000    87970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16605e+04    5.98686e+04    4.10687e+04    3.61685e+03   -9.70197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80063e+04    3.77519e+05    9.54905e+05   -5.82549e+04   -7.31902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08178e+04   -5.86951e+06    1.18015e+06   -4.68936e+06   -3.91804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12283e+02   -2.11787e+02    5.85925e+01    5.33320e-06

           Step           Time
       43990000    87980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17017e+04    5.96188e+04    4.07368e+04    3.69215e+03   -9.71428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83071e+04    3.78311e+05    9.44374e+05   -5.81220e+04   -7.29991e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13757e+04   -5.85963e+06    1.18345e+06   -4.67617e+06   -3.91804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.10823e+02   -1.56359e+01    5.39600e-06

           Step           Time
       43995000    87990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18008e+04    6.02976e+04    4.09772e+04    3.66304e+03   -9.66567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82039e+04    3.77728e+05    9.44546e+05   -5.81627e+04   -7.29845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09930e+04   -5.85807e+06    1.18171e+06   -4.67636e+06   -3.91792e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12695e+02   -2.11118e+02   -1.21872e+01    5.39189e-06

           Step           Time
       44000000    88000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20832e+04    6.06922e+04    4.09864e+04    3.69090e+03   -9.80909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79792e+04    3.77201e+05    9.49532e+05   -5.81497e+04   -7.30460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.17301e+04   -5.85867e+06    1.18208e+06   -4.67659e+06   -3.91788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12793e+02   -2.11023e+02    1.50206e+01    5.38783e-06

           Step           Time
       44005000    88010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18064e+04    6.02900e+04    4.08833e+04    3.55414e+03   -9.64065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83510e+04    3.77472e+05    9.48210e+05   -5.81446e+04   -7.30894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09394e+04   -5.86522e+06    1.18451e+06   -4.68071e+06   -3.91777e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13437e+02   -2.10987e+02   -2.29844e+01    5.45004e-06

           Step           Time
       44010000    88020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19717e+04    5.96534e+04    4.14018e+04    3.64789e+03   -9.85801e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82588e+04    3.78468e+05    9.48482e+05   -5.80604e+04   -7.30305e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11673e+04   -5.85792e+06    1.18429e+06   -4.67363e+06   -3.91778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13377e+02   -2.10377e+02   -1.67906e+01    5.43195e-06

           Step           Time
       44015000    88030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16079e+04    6.09499e+04    4.12701e+04    3.55361e+03   -9.74555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81599e+04    3.77657e+05    9.44015e+05   -5.82000e+04   -7.30318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12099e+04   -5.86270e+06    1.18401e+06   -4.67869e+06   -3.91762e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.11388e+02   -3.36339e+01    5.35800e-06

           Step           Time
       44020000    88040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16678e+04    6.10623e+04    4.10567e+04    3.65669e+03   -9.54868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81590e+04    3.76642e+05    9.44646e+05   -5.81220e+04   -7.29916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10158e+04   -5.85892e+06    1.18353e+06   -4.67540e+06   -3.91757e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13176e+02   -2.10823e+02   -4.48551e+01    5.48352e-06

           Step           Time
       44025000    88050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20710e+04    6.08327e+04    4.10676e+04    3.48734e+03   -9.61596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79986e+04    3.77141e+05    9.47587e+05   -5.80846e+04   -7.30218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10696e+04   -5.85863e+06    1.18231e+06   -4.67632e+06   -3.91744e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12853e+02   -2.10552e+02   -3.34062e+01    5.37693e-06

           Step           Time
       44030000    88060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14137e+04    5.98723e+04    4.11662e+04    3.63426e+03   -9.65427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81925e+04    3.78361e+05    9.50347e+05   -5.81144e+04   -7.30878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14610e+04   -5.86210e+06    1.18615e+06   -4.67596e+06   -3.91746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13869e+02   -2.10768e+02    2.11977e+01    5.43246e-06

           Step           Time
       44035000    88070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14037e+04    6.00611e+04    4.11493e+04    3.66673e+03   -9.79435e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83884e+04    3.77908e+05    9.51401e+05   -5.81806e+04   -7.30769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11058e+04   -5.86058e+06    1.18314e+06   -4.67744e+06   -3.91736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13075e+02   -2.11248e+02    5.88056e+01    5.35995e-06

           Step           Time
       44040000    88080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14624e+04    6.00539e+04    4.10779e+04    3.59198e+03   -9.92666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83206e+04    3.77473e+05    9.48142e+05   -5.81222e+04   -7.30690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10492e+04   -5.86378e+06    1.18096e+06   -4.68283e+06   -3.91722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12496e+02   -2.10824e+02   -8.76679e+00    5.44186e-06

           Step           Time
       44045000    88090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15896e+04    5.95950e+04    4.13405e+04    3.63711e+03   -9.71770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81765e+04    3.78214e+05    9.47395e+05   -5.81438e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10666e+04   -5.85981e+06    1.18397e+06   -4.67584e+06   -3.91716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.10981e+02    2.73455e+01    5.37678e-06

           Step           Time
       44050000    88100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16479e+04    5.95023e+04    4.13326e+04    3.63254e+03   -9.78704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83458e+04    3.77814e+05    9.47589e+05   -5.81598e+04   -7.30458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11239e+04   -5.86154e+06    1.18385e+06   -4.67768e+06   -3.91709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13263e+02   -2.11097e+02    5.26360e+00    5.39853e-06

           Step           Time
       44055000    88110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15253e+04    5.99845e+04    4.12381e+04    3.71145e+03   -9.69488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82507e+04    3.77740e+05    9.48621e+05   -5.81797e+04   -7.30834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13050e+04   -5.86383e+06    1.18251e+06   -4.68133e+06   -3.91698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.11241e+02    1.28269e+00    5.31664e-06

           Step           Time
       44060000    88120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15789e+04    5.96762e+04    4.19049e+04    3.70603e+03   -9.73760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81177e+04    3.77894e+05    9.50235e+05   -5.81397e+04   -7.30436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10450e+04   -5.85808e+06    1.18067e+06   -4.67741e+06   -3.91683e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12419e+02   -2.10951e+02    2.93594e+01    5.35095e-06

           Step           Time
       44065000    88130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17945e+04    6.03006e+04    4.08882e+04    3.66175e+03   -9.63448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79891e+04    3.77938e+05    9.47196e+05   -5.81456e+04   -7.30600e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10815e+04   -5.86293e+06    1.18239e+06   -4.68054e+06   -3.91681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12875e+02   -2.10994e+02   -4.61417e+01    5.34502e-06

           Step           Time
       44070000    88140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11211e+04    5.99979e+04    4.09778e+04    3.67747e+03   -9.81209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81499e+04    3.78017e+05    9.51149e+05   -5.81992e+04   -7.31340e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10441e+04   -5.86728e+06    1.18341e+06   -4.68387e+06   -3.91682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13145e+02   -2.11382e+02    5.85419e+01    5.39184e-06

           Step           Time
       44075000    88150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17856e+04    6.01621e+04    4.14283e+04    3.68144e+03   -9.70598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80073e+04    3.77010e+05    9.47414e+05   -5.81480e+04   -7.30453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11189e+04   -5.86178e+06    1.18254e+06   -4.67924e+06   -3.91666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.11011e+02   -7.02369e+01    5.36667e-06

           Step           Time
       44080000    88160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17916e+04    6.07848e+04    4.13851e+04    3.81790e+03   -9.88872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82108e+04    3.77437e+05    9.48310e+05   -5.81530e+04   -7.30630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06671e+04   -5.86194e+06    1.18194e+06   -4.68000e+06   -3.91652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12757e+02   -2.11047e+02   -4.81711e-01    5.33686e-06

           Step           Time
       44085000    88170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14417e+04    6.00816e+04    4.12719e+04    3.59784e+03   -9.54612e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83304e+04    3.77218e+05    9.48683e+05   -5.81646e+04   -7.30534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11947e+04   -5.86123e+06    1.17973e+06   -4.68150e+06   -3.91641e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12172e+02   -2.11131e+02    2.79498e+01    5.40061e-06

           Step           Time
       44090000    88180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12979e+04    6.01433e+04    4.11683e+04    3.51230e+03   -9.81286e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82927e+04    3.77410e+05    9.45723e+05   -5.81344e+04   -7.30080e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06873e+04   -5.86051e+06    1.18307e+06   -4.67743e+06   -3.91636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.10912e+02   -6.77512e+00    5.38415e-06

           Step           Time
       44095000    88190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15793e+04    6.07833e+04    4.11046e+04    3.59955e+03   -9.75367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82034e+04    3.76508e+05    9.45861e+05   -5.81638e+04   -7.29919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12673e+04   -5.85820e+06    1.17917e+06   -4.67903e+06   -3.91619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12024e+02   -2.11126e+02    2.50953e+01    5.36818e-06

           Step           Time
       44100000    88200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18413e+04    6.08709e+04    4.12811e+04    3.60860e+03   -9.81508e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83405e+04    3.76304e+05    9.40608e+05   -5.80271e+04   -7.29484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10526e+04   -5.85877e+06    1.18442e+06   -4.67435e+06   -3.91612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13413e+02   -2.10135e+02   -1.01575e+02    5.43748e-06

           Step           Time
       44105000    88210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15952e+04    5.96228e+04    4.10314e+04    3.60694e+03   -9.75545e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80884e+04    3.77711e+05    9.46413e+05   -5.81534e+04   -7.30180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08654e+04   -5.86077e+06    1.18322e+06   -4.67755e+06   -3.91613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13096e+02   -2.11050e+02   -3.39283e+01    5.41567e-06

           Step           Time
       44110000    88220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19220e+04    5.97284e+04    4.12659e+04    3.58099e+03   -9.79808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82122e+04    3.77604e+05    9.46245e+05   -5.80668e+04   -7.30160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10988e+04   -5.85981e+06    1.18613e+06   -4.67368e+06   -3.91609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13865e+02   -2.10423e+02   -3.33128e+01    5.32163e-06

Writing checkpoint, step 44112800 at Thu Sep 12 18:50:34 2024


           Step           Time
       44115000    88230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16172e+04    6.02688e+04    4.09181e+04    3.53112e+03   -9.60989e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83569e+04    3.77247e+05    9.45700e+05   -5.80537e+04   -7.30359e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09634e+04   -5.86265e+06    1.18291e+06   -4.67974e+06   -3.91595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13013e+02   -2.10328e+02   -4.70837e+01    5.38110e-06

           Step           Time
       44120000    88240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18195e+04    5.91760e+04    4.09345e+04    3.56717e+03   -9.83678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82115e+04    3.77140e+05    9.45152e+05   -5.81283e+04   -7.30550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12062e+04   -5.86626e+06    1.18073e+06   -4.68553e+06   -3.91584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12437e+02   -2.10868e+02   -6.11349e+01    5.35286e-06

           Step           Time
       44125000    88250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18071e+04    6.02991e+04    4.10926e+04    3.63931e+03   -9.69456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82544e+04    3.76852e+05    9.52034e+05   -5.81641e+04   -7.30534e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12039e+04   -5.85801e+06    1.17947e+06   -4.67854e+06   -3.91573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12104e+02   -2.11128e+02    4.27846e+01    5.33886e-06

           Step           Time
       44130000    88260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21495e+04    5.98511e+04    4.09414e+04    3.67918e+03   -9.49868e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81207e+04    3.76965e+05    9.45086e+05   -5.81702e+04   -7.30044e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10618e+04   -5.86026e+06    1.18331e+06   -4.67695e+06   -3.91573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.11172e+02   -5.44862e+01    5.43861e-06

           Step           Time
       44135000    88270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21057e+04    6.02010e+04    4.11501e+04    3.59634e+03   -9.53315e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82700e+04    3.76632e+05    9.47928e+05   -5.81505e+04   -7.30411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09079e+04   -5.86100e+06    1.18469e+06   -4.67631e+06   -3.91555e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13484e+02   -2.11029e+02   -7.58317e+00    5.36064e-06

           Step           Time
       44140000    88280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14324e+04    6.04856e+04    4.14561e+04    3.63624e+03   -9.66345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80549e+04    3.76359e+05    9.48403e+05   -5.81619e+04   -7.30294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13703e+04   -5.85956e+06    1.17839e+06   -4.68118e+06   -3.91545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11816e+02   -2.11112e+02    1.39436e+01    5.34345e-06

           Step           Time
       44145000    88290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18610e+04    6.05215e+04    4.07872e+04    3.74035e+03   -9.57322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82003e+04    3.77049e+05    9.50454e+05   -5.81440e+04   -7.30574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13306e+04   -5.85951e+06    1.18616e+06   -4.67335e+06   -3.91539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13874e+02   -2.10982e+02    1.29801e+01    5.45613e-06

           Step           Time
       44150000    88300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17179e+04    6.04988e+04    4.11379e+04    3.44628e+03   -9.63677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82085e+04    3.77540e+05    9.45328e+05   -5.80505e+04   -7.29988e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12658e+04   -5.85842e+06    1.18553e+06   -4.67290e+06   -3.91539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13706e+02   -2.10305e+02   -4.00368e+01    5.38880e-06

           Step           Time
       44155000    88310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18012e+04    6.05471e+04    4.14050e+04    3.62898e+03   -9.73992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81133e+04    3.77052e+05    9.48726e+05   -5.81580e+04   -7.30592e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13204e+04   -5.86122e+06    1.18440e+06   -4.67682e+06   -3.91530e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13407e+02   -2.11083e+02    2.30636e+00    5.30865e-06

           Step           Time
       44160000    88320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16825e+04    6.05283e+04    4.11384e+04    3.69650e+03   -9.68269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84371e+04    3.77515e+05    9.47338e+05   -5.80496e+04   -7.30117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10686e+04   -5.85750e+06    1.18622e+06   -4.67128e+06   -3.91517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13890e+02   -2.10298e+02   -1.19120e+01    5.50171e-06

           Step           Time
       44165000    88330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15356e+04    6.01954e+04    4.12967e+04    3.78256e+03   -9.89974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83449e+04    3.76543e+05    9.46110e+05   -5.81710e+04   -7.30183e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12767e+04   -5.86081e+06    1.18209e+06   -4.67872e+06   -3.91509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12797e+02   -2.11178e+02    1.03845e+01    5.44993e-06

           Step           Time
       44170000    88340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16185e+04    6.03323e+04    4.13202e+04    3.86049e+03   -9.87883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83143e+04    3.76925e+05    9.42492e+05   -5.81394e+04   -7.29608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09522e+04   -5.85829e+06    1.18056e+06   -4.67773e+06   -3.91498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12391e+02   -2.10949e+02   -2.87946e+01    5.46033e-06

           Step           Time
       44175000    88350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18828e+04    5.99345e+04    4.11328e+04    3.66302e+03   -9.78450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82709e+04    3.77352e+05    9.45596e+05   -5.81046e+04   -7.30193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06425e+04   -5.86134e+06    1.18400e+06   -4.67735e+06   -3.91496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13301e+02   -2.10697e+02   -5.76375e+01    5.43580e-06

           Step           Time
       44180000    88360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12693e+04    6.07090e+04    4.11075e+04    3.66657e+03   -9.73733e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83606e+04    3.77481e+05    9.44119e+05   -5.80837e+04   -7.29751e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15880e+04   -5.85703e+06    1.18307e+06   -4.67396e+06   -3.91488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13056e+02   -2.10546e+02   -3.30874e+01    5.48241e-06

           Step           Time
       44185000    88370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19601e+04    5.99907e+04    4.12646e+04    3.72103e+03   -9.67373e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83148e+04    3.77243e+05    9.46726e+05   -5.80934e+04   -7.29880e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09392e+04   -5.85641e+06    1.18371e+06   -4.67270e+06   -3.91480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13224e+02   -2.10616e+02   -1.08940e+00    5.44142e-06

           Step           Time
       44190000    88380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09924e+04    6.03614e+04    4.14506e+04    3.74393e+03   -9.74346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84804e+04    3.78066e+05    9.48227e+05   -5.81439e+04   -7.30482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11318e+04   -5.86026e+06    1.18090e+06   -4.67936e+06   -3.91469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12480e+02   -2.10982e+02    5.35452e+01    5.49413e-06

           Step           Time
       44195000    88390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17013e+04    6.01439e+04    4.14597e+04    3.78074e+03   -9.75648e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83379e+04    3.77578e+05    9.43308e+05   -5.81529e+04   -7.29761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09345e+04   -5.85827e+06    1.18012e+06   -4.67816e+06   -3.91464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12274e+02   -2.11047e+02   -5.34896e+01    5.44854e-06

           Step           Time
       44200000    88400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15444e+04    6.08502e+04    4.13117e+04    3.74671e+03   -9.70762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82742e+04    3.77914e+05    9.48217e+05   -5.81681e+04   -7.30276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12829e+04   -5.85749e+06    1.18523e+06   -4.67226e+06   -3.91451e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13626e+02   -2.11157e+02    4.28723e+01    5.45211e-06

           Step           Time
       44205000    88410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12027e+04    6.04775e+04    4.09911e+04    3.75587e+03   -9.71655e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83791e+04    3.78144e+05    9.46608e+05   -5.81583e+04   -7.30155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09525e+04   -5.85891e+06    1.18588e+06   -4.67304e+06   -3.91452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13798e+02   -2.11086e+02    2.39704e+01    5.40870e-06

           Step           Time
       44210000    88420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20226e+04    5.97305e+04    4.07157e+04    3.78306e+03   -9.67502e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81947e+04    3.77091e+05    9.45786e+05   -5.81371e+04   -7.29672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08008e+04   -5.85641e+06    1.18370e+06   -4.67271e+06   -3.91445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13222e+02   -2.10932e+02   -2.47157e+01    5.44256e-06

           Step           Time
       44215000    88430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18931e+04    5.97355e+04    4.13820e+04    3.82270e+03   -9.78709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80370e+04    3.77895e+05    9.47999e+05   -5.81220e+04   -7.30683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11018e+04   -5.86287e+06    1.18195e+06   -4.68092e+06   -3.91434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12759e+02   -2.10823e+02   -3.51960e+01    5.43277e-06

           Step           Time
       44220000    88440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16318e+04    6.03772e+04    4.09043e+04    3.70651e+03   -9.58792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82678e+04    3.77308e+05    9.47704e+05   -5.81283e+04   -7.30073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10784e+04   -5.85747e+06    1.18045e+06   -4.67702e+06   -3.91416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12363e+02   -2.10868e+02   -3.03798e+00    5.45476e-06

           Step           Time
       44225000    88450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13908e+04    6.02238e+04    4.12336e+04    3.69191e+03   -9.61000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84175e+04    3.77421e+05    9.51719e+05   -5.81021e+04   -7.31152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08627e+04   -5.86428e+06    1.18164e+06   -4.68264e+06   -3.91409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12677e+02   -2.10679e+02    5.08083e+01    5.41205e-06

           Step           Time
       44230000    88460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15611e+04    5.99988e+04    4.14210e+04    3.77449e+03   -9.47313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81440e+04    3.77064e+05    9.45664e+05   -5.82061e+04   -7.30036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10693e+04   -5.85934e+06    1.18227e+06   -4.67707e+06   -3.91402e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.11433e+02   -7.24167e+00    5.37372e-06

           Step           Time
       44235000    88470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17095e+04    6.03242e+04    4.12484e+04    3.73188e+03   -9.76020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81584e+04    3.77021e+05    9.50965e+05   -5.81549e+04   -7.30939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07386e+04   -5.86341e+06    1.18397e+06   -4.67944e+06   -3.91403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13294e+02   -2.11062e+02    2.41045e+01    5.47821e-06

           Step           Time
       44240000    88480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15398e+04    6.02632e+04    4.15226e+04    3.56348e+03   -9.72710e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81318e+04    3.78092e+05    9.44217e+05   -5.80771e+04   -7.30115e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15410e+04   -5.86009e+06    1.18306e+06   -4.67703e+06   -3.91394e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13052e+02   -2.10497e+02   -6.18294e+01    5.40975e-06

           Step           Time
       44245000    88490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15406e+04    5.99525e+04    4.11506e+04    3.70458e+03   -9.56431e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83413e+04    3.77476e+05    9.45255e+05   -5.81902e+04   -7.30374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07282e+04   -5.86335e+06    1.18251e+06   -4.68084e+06   -3.91388e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12906e+02   -2.11318e+02   -2.25069e+01    5.29988e-06

           Step           Time
       44250000    88500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14328e+04    6.02627e+04    4.13668e+04    3.74140e+03   -9.61091e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83143e+04    3.77058e+05    9.43770e+05   -5.81660e+04   -7.29959e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10487e+04   -5.86037e+06    1.18381e+06   -4.67656e+06   -3.91385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13250e+02   -2.11141e+02   -3.12467e+01    5.46646e-06

           Step           Time
       44255000    88510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15127e+04    5.96054e+04    4.12496e+04    3.67873e+03   -9.42702e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83177e+04    3.78217e+05    9.47607e+05   -5.81055e+04   -7.30896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07686e+04   -5.86554e+06    1.18139e+06   -4.68415e+06   -3.91371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12610e+02   -2.10703e+02   -1.53213e+01    5.39808e-06

           Step           Time
       44260000    88520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12836e+04    5.99471e+04    4.13460e+04    3.72693e+03   -9.62550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83186e+04    3.78542e+05    9.49288e+05   -5.82299e+04   -7.30840e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09734e+04   -5.86283e+06    1.18731e+06   -4.67552e+06   -3.91365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14178e+02   -2.11606e+02    5.71302e+01    5.39222e-06

           Step           Time
       44265000    88530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14400e+04    6.05199e+04    4.10885e+04    3.68423e+03   -9.48099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81681e+04    3.77745e+05    9.48031e+05   -5.81879e+04   -7.30411e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13433e+04   -5.85976e+06    1.18250e+06   -4.67726e+06   -3.91349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12905e+02   -2.11301e+02    4.55645e+01    5.35803e-06

           Step           Time
       44270000    88540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17166e+04    5.98478e+04    4.14749e+04    3.68238e+03   -9.67052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82792e+04    3.77253e+05    9.46960e+05   -5.81029e+04   -7.30666e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07912e+04   -5.86443e+06    1.17987e+06   -4.68455e+06   -3.91343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12210e+02   -2.10685e+02    2.57686e+00    5.33229e-06

           Step           Time
       44275000    88550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15799e+04    6.01282e+04    4.07699e+04    3.58310e+03   -9.63145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84501e+04    3.77576e+05    9.48836e+05   -5.80711e+04   -7.30378e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11417e+04   -5.85942e+06    1.18295e+06   -4.67647e+06   -3.91335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13022e+02   -2.10454e+02    3.09562e+01    5.40309e-06

           Step           Time
       44280000    88560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13799e+04    6.00175e+04    4.12099e+04    3.64752e+03   -9.68580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80883e+04    3.77194e+05    9.46406e+05   -5.81683e+04   -7.30517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12484e+04   -5.86384e+06    1.17941e+06   -4.68443e+06   -3.91317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12085e+02   -2.11158e+02   -1.54575e+01    5.35561e-06

Writing checkpoint, step 44281300 at Thu Sep 12 19:05:34 2024


           Step           Time
       44285000    88570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14788e+04    6.06466e+04    4.09023e+04    3.60309e+03   -9.94422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81513e+04    3.77554e+05    9.52193e+05   -5.81766e+04   -7.30796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09309e+04   -5.86062e+06    1.18286e+06   -4.67776e+06   -3.91317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.11219e+02    6.07102e+01    5.38585e-06

           Step           Time
       44290000    88580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19691e+04    5.93723e+04    4.11868e+04    3.69197e+03   -9.69301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82612e+04    3.78062e+05    9.47928e+05   -5.80499e+04   -7.30212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08489e+04   -5.85855e+06    1.17865e+06   -4.67989e+06   -3.91306e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11886e+02   -2.10301e+02   -1.76624e+01    5.49242e-06

           Step           Time
       44295000    88590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20969e+04    5.98079e+04    4.09118e+04    3.56182e+03   -9.64855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83600e+04    3.78229e+05    9.44907e+05   -5.81304e+04   -7.29986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11000e+04   -5.85867e+06    1.18165e+06   -4.67702e+06   -3.91290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12678e+02   -2.10883e+02   -4.78535e+01    5.39421e-06

           Step           Time
       44300000    88600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13456e+04    6.04172e+04    4.12441e+04    3.58729e+03   -9.56845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84877e+04    3.78041e+05    9.42125e+05   -5.81693e+04   -7.29861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12283e+04   -5.85987e+06    1.18354e+06   -4.67634e+06   -3.91286e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13179e+02   -2.11165e+02   -2.42283e+01    5.46695e-06

           Step           Time
       44305000    88610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14954e+04    6.06416e+04    4.09273e+04    3.63170e+03   -9.49210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82223e+04    3.77260e+05    9.47983e+05   -5.82131e+04   -7.30186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11190e+04   -5.85828e+06    1.18323e+06   -4.67505e+06   -3.91288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.11484e+02    5.44017e+01    5.38804e-06

           Step           Time
       44310000    88620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15929e+04    6.01941e+04    4.12289e+04    3.51913e+03   -9.66259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83337e+04    3.77834e+05    9.55514e+05   -5.82223e+04   -7.31636e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09456e+04   -5.86509e+06    1.18474e+06   -4.68035e+06   -3.91267e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13497e+02   -2.11550e+02    9.74420e+01    5.36549e-06

           Step           Time
       44315000    88630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17143e+04    6.01176e+04    4.12464e+04    3.63206e+03   -9.70828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81225e+04    3.77746e+05    9.43611e+05   -5.81181e+04   -7.29716e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15065e+04   -5.85728e+06    1.18523e+06   -4.67206e+06   -3.91261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13626e+02   -2.10794e+02   -5.10894e+01    5.42647e-06

           Step           Time
       44320000    88640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15777e+04    6.09559e+04    4.11167e+04    3.69277e+03   -9.66318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82061e+04    3.77986e+05    9.49004e+05   -5.81789e+04   -7.30368e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11093e+04   -5.85787e+06    1.18264e+06   -4.67524e+06   -3.91248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.11235e+02    5.91907e+01    5.40012e-06

           Step           Time
       44325000    88650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18340e+04    6.09247e+04    4.12710e+04    3.53274e+03   -9.81174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83683e+04    3.78098e+05    9.45374e+05   -5.81557e+04   -7.30035e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11371e+04   -5.85778e+06    1.18441e+06   -4.67336e+06   -3.91239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13411e+02   -2.11067e+02   -1.06798e+01    5.30063e-06

           Step           Time
       44330000    88660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16559e+04    6.03626e+04    4.07526e+04    3.53398e+03   -9.75537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82769e+04    3.77405e+05    9.46821e+05   -5.81306e+04   -7.30279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11648e+04   -5.86070e+06    1.17951e+06   -4.68119e+06   -3.91232e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12114e+02   -2.10885e+02   -1.27802e+01    5.37434e-06

           Step           Time
       44335000    88670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20500e+04    6.00665e+04    4.10828e+04    3.51148e+03   -9.59948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83134e+04    3.77350e+05    9.52796e+05   -5.81746e+04   -7.31053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12830e+04   -5.86185e+06    1.18195e+06   -4.67990e+06   -3.91221e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.11204e+02    6.99901e+01    5.48019e-06

           Step           Time
       44340000    88680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19243e+04    5.98673e+04    4.08213e+04    3.71971e+03   -9.51645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80362e+04    3.77156e+05    9.45035e+05   -5.81449e+04   -7.30256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05374e+04   -5.86313e+06    1.18243e+06   -4.68069e+06   -3.91212e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12887e+02   -2.10989e+02   -7.25938e+01    5.42970e-06

           Step           Time
       44345000    88690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19983e+04    6.00279e+04    4.10253e+04    3.67756e+03   -9.52048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82346e+04    3.77686e+05    9.50714e+05   -5.81352e+04   -7.30451e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08061e+04   -5.85799e+06    1.18625e+06   -4.67174e+06   -3.91215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13897e+02   -2.10919e+02    4.06378e+01    5.47644e-06

           Step           Time
       44350000    88700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15001e+04    6.04270e+04    4.11077e+04    3.60989e+03   -9.78913e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83098e+04    3.77502e+05    9.45679e+05   -5.81012e+04   -7.30327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15066e+04   -5.86152e+06    1.17921e+06   -4.68231e+06   -3.91194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12033e+02   -2.10672e+02   -1.40795e+01    5.40313e-06

           Step           Time
       44355000    88710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17004e+04    6.02300e+04    4.07771e+04    3.64215e+03   -9.52213e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82577e+04    3.78328e+05    9.49618e+05   -5.81913e+04   -7.30871e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09346e+04   -5.86293e+06    1.18155e+06   -4.68138e+06   -3.91185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12654e+02   -2.11325e+02    2.64832e+01    5.41165e-06

           Step           Time
       44360000    88720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15569e+04    6.00469e+04    4.09403e+04    3.59402e+03   -9.73826e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82346e+04    3.77436e+05    9.49634e+05   -5.81534e+04   -7.30868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12214e+04   -5.86391e+06    1.18196e+06   -4.68195e+06   -3.91172e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.11051e+02    9.57113e+00    5.38524e-06

           Step           Time
       44365000    88730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16840e+04    6.07597e+04    4.10344e+04    3.65630e+03   -9.70780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82676e+04    3.77283e+05    9.47274e+05   -5.81081e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10282e+04   -5.86037e+06    1.18393e+06   -4.67644e+06   -3.91166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.10722e+02    3.48612e-02    5.30778e-06

           Step           Time
       44370000    88740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10145e+04    6.01421e+04    4.11499e+04    3.71653e+03   -9.57951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85044e+04    3.77702e+05    9.48496e+05   -5.81961e+04   -7.30346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11243e+04   -5.85938e+06    1.18345e+06   -4.67593e+06   -3.91156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.11360e+02    5.79774e+01    5.38242e-06

           Step           Time
       44375000    88750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17906e+04    6.06591e+04    4.13908e+04    3.70725e+03   -9.81347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81704e+04    3.77620e+05    9.48950e+05   -5.81348e+04   -7.30231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09107e+04   -5.85706e+06    1.18253e+06   -4.67453e+06   -3.91143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.10916e+02    4.81501e+01    5.39840e-06

           Step           Time
       44380000    88760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18605e+04    6.02617e+04    4.14740e+04    3.73661e+03   -9.73973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81436e+04    3.76868e+05    9.50569e+05   -5.81231e+04   -7.31079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11460e+04   -5.86459e+06    1.18429e+06   -4.68030e+06   -3.91137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13378e+02   -2.10831e+02    2.46507e+01    5.39458e-06

           Step           Time
       44385000    88770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17725e+04    6.00143e+04    4.07413e+04    3.49752e+03   -9.69663e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81347e+04    3.77198e+05    9.47887e+05   -5.81560e+04   -7.30193e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10681e+04   -5.85947e+06    1.18329e+06   -4.67618e+06   -3.91137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13114e+02   -2.11069e+02    1.10786e+01    5.41774e-06

           Step           Time
       44390000    88780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13523e+04    6.06227e+04    4.11730e+04    3.78943e+03   -9.83403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85168e+04    3.76922e+05    9.47636e+05   -5.81901e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12970e+04   -5.86029e+06    1.18695e+06   -4.67334e+06   -3.91124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14081e+02   -2.11316e+02    3.32737e+01    5.36276e-06

           Step           Time
       44395000    88790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16968e+04    6.02949e+04    4.08746e+04    3.76071e+03   -9.53460e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82891e+04    3.76800e+05    9.46656e+05   -5.80704e+04   -7.30014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13948e+04   -5.85798e+06    1.18154e+06   -4.67644e+06   -3.91115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12649e+02   -2.10449e+02    4.78255e+00    5.41775e-06

           Step           Time
       44400000    88800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19255e+04    6.06446e+04    4.10322e+04    3.69631e+03   -9.63883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82454e+04    3.77820e+05    9.43177e+05   -5.81297e+04   -7.29993e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09005e+04   -5.86026e+06    1.18537e+06   -4.67489e+06   -3.91111e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13664e+02   -2.10879e+02   -5.41548e+01    5.32940e-06

           Step           Time
       44405000    88810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16383e+04    5.92799e+04    4.12779e+04    3.61807e+03   -9.65479e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82542e+04    3.77891e+05    9.49083e+05   -5.81537e+04   -7.30466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08871e+04   -5.86054e+06    1.18065e+06   -4.67989e+06   -3.91103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12414e+02   -2.11052e+02    3.61023e+01    5.38957e-06

           Step           Time
       44410000    88820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13199e+04    6.01416e+04    4.11689e+04    3.72417e+03   -9.80571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83522e+04    3.77680e+05    9.46942e+05   -5.81370e+04   -7.30267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12119e+04   -5.86008e+06    1.18185e+06   -4.67822e+06   -3.91085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12733e+02   -2.10931e+02    2.23424e+01    5.41564e-06

           Step           Time
       44415000    88830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18177e+04    6.00594e+04    4.09716e+04    3.66718e+03   -9.61668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82947e+04    3.77934e+05    9.50047e+05   -5.81815e+04   -7.30856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10123e+04   -5.86256e+06    1.18465e+06   -4.67791e+06   -3.91081e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13474e+02   -2.11254e+02    3.46980e+01    5.37839e-06

           Step           Time
       44420000    88840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11997e+04    5.99013e+04    4.13985e+04    3.70443e+03   -9.60825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82316e+04    3.77714e+05    9.43104e+05   -5.80760e+04   -7.29995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12080e+04   -5.86117e+06    1.17805e+06   -4.68312e+06   -3.91073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11727e+02   -2.10490e+02   -8.41899e+01    5.43161e-06

           Step           Time
       44425000    88850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18053e+04    6.03996e+04    4.12552e+04    3.58123e+03   -9.98033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82102e+04    3.77440e+05    9.46700e+05   -5.81756e+04   -7.29879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10944e+04   -5.85646e+06    1.18070e+06   -4.67576e+06   -3.91055e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12427e+02   -2.11211e+02    5.34056e+00    5.36809e-06

           Step           Time
       44430000    88860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16154e+04    5.93064e+04    4.14307e+04    3.69553e+03   -9.63683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83002e+04    3.77598e+05    9.46027e+05   -5.81502e+04   -7.30246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11163e+04   -5.86116e+06    1.18103e+06   -4.68013e+06   -3.91051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12514e+02   -2.11027e+02    1.00589e+01    5.42459e-06

           Step           Time
       44435000    88870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16931e+04    6.00405e+04    4.10828e+04    3.57176e+03   -9.56732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83042e+04    3.76667e+05    9.48783e+05   -5.82424e+04   -7.30902e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05970e+04   -5.86609e+06    1.17959e+06   -4.68650e+06   -3.91039e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12133e+02   -2.11696e+02    9.64604e+00    5.45343e-06

           Step           Time
       44440000    88880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15316e+04    6.04970e+04    4.11502e+04    3.64099e+03   -9.80347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81718e+04    3.77213e+05    9.50007e+05   -5.81967e+04   -7.30466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06660e+04   -5.85978e+06    1.18180e+06   -4.67798e+06   -3.91030e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12719e+02   -2.11365e+02    5.36689e+01    5.40666e-06

           Step           Time
       44445000    88890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16710e+04    6.08133e+04    4.10997e+04    3.60021e+03   -9.67864e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82929e+04    3.77340e+05    9.52480e+05   -5.81857e+04   -7.31001e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12073e+04   -5.86137e+06    1.17947e+06   -4.68191e+06   -3.91010e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12101e+02   -2.11285e+02    8.85597e+01    5.39933e-06

Writing checkpoint, step 44449900 at Thu Sep 12 19:20:33 2024


           Step           Time
       44450000    88900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18185e+04    6.03043e+04    4.11133e+04    3.60640e+03   -9.80845e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83306e+04    3.76653e+05    9.51807e+05   -5.81664e+04   -7.31186e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09128e+04   -5.86529e+06    1.18292e+06   -4.68237e+06   -3.91003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.11145e+02    1.23148e+01    5.30246e-06

           Step           Time
       44455000    88910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16852e+04    6.03009e+04    4.10722e+04    3.58125e+03   -9.64858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80826e+04    3.77044e+05    9.51539e+05   -5.81290e+04   -7.30872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11867e+04   -5.86201e+06    1.18512e+06   -4.67689e+06   -3.91001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13599e+02   -2.10873e+02   -5.15694e+00    5.43137e-06

           Step           Time
       44460000    88920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18918e+04    5.99791e+04    4.11486e+04    3.82671e+03   -9.59950e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81461e+04    3.77778e+05    9.48320e+05   -5.81084e+04   -7.30328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12979e+04   -5.85860e+06    1.18182e+06   -4.67677e+06   -3.90987e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12725e+02   -2.10725e+02    1.26353e+01    5.47753e-06

           Step           Time
       44465000    88930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14544e+04    6.00179e+04    4.14184e+04    3.81611e+03   -9.77523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82550e+04    3.77473e+05    9.52635e+05   -5.81284e+04   -7.30829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10602e+04   -5.86006e+06    1.18274e+06   -4.67732e+06   -3.90982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.10869e+02    8.43130e+01    5.51052e-06

           Step           Time
       44470000    88940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18477e+04    5.99457e+04    4.09084e+04    3.66154e+03   -9.76135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82167e+04    3.77638e+05    9.47091e+05   -5.80922e+04   -7.30177e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09451e+04   -5.85937e+06    1.18548e+06   -4.67389e+06   -3.90976e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13692e+02   -2.10607e+02   -1.65763e+01    5.37298e-06

           Step           Time
       44475000    88950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15211e+04    6.01537e+04    4.14660e+04    3.81777e+03   -9.85273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82674e+04    3.77427e+05    9.47684e+05   -5.81455e+04   -7.30398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13371e+04   -5.86030e+06    1.18204e+06   -4.67826e+06   -3.90961e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12783e+02   -2.10993e+02   -4.44110e+00    5.41018e-06

           Step           Time
       44480000    88960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16230e+04    6.00581e+04    4.10372e+04    3.66826e+03   -9.61506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81503e+04    3.77456e+05    9.47343e+05   -5.81246e+04   -7.30465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14366e+04   -5.86162e+06    1.18580e+06   -4.67582e+06   -3.90955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13778e+02   -2.10842e+02   -7.93183e+00    5.44935e-06

           Step           Time
       44485000    88970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15881e+04    6.04640e+04    4.14005e+04    3.63450e+03   -9.78986e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81569e+04    3.77336e+05    9.51479e+05   -5.81513e+04   -7.30957e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09975e+04   -5.86245e+06    1.18240e+06   -4.68005e+06   -3.90941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.11035e+02    2.64653e+01    5.42593e-06

           Step           Time
       44490000    88980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16696e+04    6.00654e+04    4.09063e+04    3.71708e+03   -9.64941e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81210e+04    3.77855e+05    9.45283e+05   -5.81233e+04   -7.30336e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12539e+04   -5.86226e+06    1.18395e+06   -4.67831e+06   -3.90928e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13288e+02   -2.10832e+02   -3.19238e+01    5.38982e-06

           Step           Time
       44495000    88990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16430e+04    5.97212e+04    4.09609e+04    3.65663e+03   -9.49535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82730e+04    3.78636e+05    9.51926e+05   -5.81558e+04   -7.30813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08413e+04   -5.86013e+06    1.18252e+06   -4.67761e+06   -3.90920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.11068e+02    8.18560e+01    5.39375e-06

           Step           Time
       44500000    89000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15136e+04    5.94311e+04    4.08067e+04    3.66821e+03   -9.77190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80186e+04    3.78305e+05    9.49117e+05   -5.80790e+04   -7.30728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11166e+04   -5.86316e+06    1.18010e+06   -4.68305e+06   -3.90912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12270e+02   -2.10512e+02   -3.32035e+00    5.42584e-06

           Step           Time
       44505000    89010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16610e+04    6.02136e+04    4.10309e+04    3.56389e+03   -9.65490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82744e+04    3.78002e+05    9.46396e+05   -5.82349e+04   -7.30125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12160e+04   -5.85878e+06    1.18058e+06   -4.67820e+06   -3.90898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12396e+02   -2.11641e+02    2.27515e+01    5.45259e-06

           Step           Time
       44510000    89020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18838e+04    5.99816e+04    4.13531e+04    3.80155e+03   -9.58725e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82235e+04    3.77370e+05    9.53795e+05   -5.82474e+04   -7.31234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12164e+04   -5.86255e+06    1.18303e+06   -4.67951e+06   -3.90888e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13046e+02   -2.11733e+02    7.68981e+01    5.30472e-06

           Step           Time
       44515000    89030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16522e+04    5.97068e+04    4.12261e+04    3.65137e+03   -9.48792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81973e+04    3.77917e+05    9.45643e+05   -5.81456e+04   -7.30203e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15199e+04   -5.86015e+06    1.18107e+06   -4.67908e+06   -3.90890e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12527e+02   -2.10994e+02   -4.38901e+01    5.43215e-06

           Step           Time
       44520000    89040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14004e+04    6.00665e+04    4.11191e+04    3.68444e+03   -9.82392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83586e+04    3.77768e+05    9.46320e+05   -5.81880e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09395e+04   -5.86206e+06    1.18557e+06   -4.67649e+06   -3.90877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13717e+02   -2.11301e+02   -5.58470e-01    5.39678e-06

           Step           Time
       44525000    89050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17370e+04    6.06632e+04    4.10574e+04    3.87471e+03   -9.64383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83189e+04    3.77944e+05    9.46521e+05   -5.81174e+04   -7.30022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10702e+04   -5.85679e+06    1.18176e+06   -4.67504e+06   -3.90858e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12708e+02   -2.10789e+02    2.39766e+01    5.31831e-06

           Step           Time
       44530000    89060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17289e+04    6.05629e+04    4.09945e+04    3.70336e+03   -9.66535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82715e+04    3.77606e+05    9.50793e+05   -5.81622e+04   -7.30613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10172e+04   -5.85928e+06    1.18557e+06   -4.67371e+06   -3.90860e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13716e+02   -2.11114e+02    4.67019e+01    5.40192e-06

           Step           Time
       44535000    89070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16937e+04    5.98570e+04    4.09627e+04    3.54656e+03   -9.58704e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80570e+04    3.77881e+05    9.43968e+05   -5.82052e+04   -7.30041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13117e+04   -5.86093e+06    1.18057e+06   -4.68036e+06   -3.90842e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12394e+02   -2.11426e+02   -2.52911e+01    5.32793e-06

           Step           Time
       44540000    89080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12868e+04    6.05607e+04    4.11382e+04    3.70880e+03   -9.72082e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80540e+04    3.77427e+05    9.50468e+05   -5.82852e+04   -7.31057e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06516e+04   -5.86528e+06    1.18092e+06   -4.68436e+06   -3.90833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12487e+02   -2.12007e+02    2.95068e+01    5.37483e-06

           Step           Time
       44545000    89090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23523e+04    6.02205e+04    4.10746e+04    3.67489e+03   -9.74144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81486e+04    3.77251e+05    9.51424e+05   -5.81574e+04   -7.30821e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09736e+04   -5.86099e+06    1.18191e+06   -4.67908e+06   -3.90823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12749e+02   -2.11080e+02    4.26680e+00    5.34805e-06

           Step           Time
       44550000    89100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19707e+04    5.96124e+04    4.11697e+04    3.57377e+03   -9.74921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80712e+04    3.78160e+05    9.49685e+05   -5.81287e+04   -7.31008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08692e+04   -5.86485e+06    1.18214e+06   -4.68271e+06   -3.90814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.10871e+02   -8.62042e+00    5.43662e-06

           Step           Time
       44555000    89110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16166e+04    6.01129e+04    4.12043e+04    3.70375e+03   -9.67104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81874e+04    3.77823e+05    9.50453e+05   -5.81394e+04   -7.30743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09900e+04   -5.86115e+06    1.18538e+06   -4.67576e+06   -3.90803e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13668e+02   -2.10949e+02    4.78299e+01    5.37874e-06

           Step           Time
       44560000    89120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15843e+04    5.94570e+04    4.12840e+04    3.69940e+03   -9.66313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82769e+04    3.77828e+05    9.46080e+05   -5.81433e+04   -7.30965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12101e+04   -5.86803e+06    1.18275e+06   -4.68528e+06   -3.90799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12971e+02   -2.10977e+02   -3.33232e+01    5.41322e-06

           Step           Time
       44565000    89130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16745e+04    6.03665e+04    4.09546e+04    3.86031e+03   -9.70935e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80375e+04    3.76695e+05    9.44277e+05   -5.82504e+04   -7.30052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08298e+04   -5.86178e+06    1.18290e+06   -4.67888e+06   -3.90790e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13011e+02   -2.11754e+02   -3.56700e+01    5.35218e-06

           Step           Time
       44570000    89140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17772e+04    5.99678e+04    4.07740e+04    3.56403e+03   -9.69316e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80498e+04    3.77834e+05    9.50028e+05   -5.81754e+04   -7.30737e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08261e+04   -5.86242e+06    1.18092e+06   -4.68150e+06   -3.90783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12487e+02   -2.11210e+02    2.14811e+01    5.46607e-06

           Step           Time
       44575000    89150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15169e+04    5.99537e+04    4.10696e+04    3.57718e+03   -9.61528e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81074e+04    3.77389e+05    9.43878e+05   -5.80476e+04   -7.29832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09501e+04   -5.85955e+06    1.18282e+06   -4.67672e+06   -3.90774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12990e+02   -2.10284e+02   -4.78883e+01    5.50615e-06

           Step           Time
       44580000    89160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12531e+04    5.98252e+04    4.09581e+04    3.52819e+03   -9.64676e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83759e+04    3.77376e+05    9.46222e+05   -5.81966e+04   -7.30709e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12486e+04   -5.86615e+06    1.18339e+06   -4.68275e+06   -3.90765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13141e+02   -2.11364e+02   -2.47335e+01    5.40665e-06

           Step           Time
       44585000    89170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12968e+04    5.99513e+04    4.10953e+04    3.78744e+03   -9.61154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82590e+04    3.78276e+05    9.44157e+05   -5.82070e+04   -7.30062e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11598e+04   -5.86046e+06    1.18106e+06   -4.67940e+06   -3.90751e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12523e+02   -2.11439e+02   -3.92327e+00    5.38972e-06

           Step           Time
       44590000    89180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13901e+04    6.01168e+04    4.12461e+04    3.61472e+03   -9.76239e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84740e+04    3.77806e+05    9.49452e+05   -5.81283e+04   -7.30516e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08715e+04   -5.86008e+06    1.18087e+06   -4.67921e+06   -3.90741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12472e+02   -2.10868e+02    6.10381e+01    5.39431e-06

           Step           Time
       44595000    89190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17404e+04    5.92817e+04    4.09914e+04    3.57481e+03   -9.57638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81265e+04    3.77952e+05    9.47535e+05   -5.80821e+04   -7.30837e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09791e+04   -5.86585e+06    1.17934e+06   -4.68651e+06   -3.90731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12068e+02   -2.10534e+02   -5.96925e+01    5.38369e-06

           Step           Time
       44600000    89200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12494e+04    6.02945e+04    4.08867e+04    3.75235e+03   -9.43375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82062e+04    3.77497e+05    9.45827e+05   -5.81356e+04   -7.30478e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11531e+04   -5.86348e+06    1.18109e+06   -4.68239e+06   -3.90721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12531e+02   -2.10921e+02   -6.42195e+00    5.48604e-06

           Step           Time
       44605000    89210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14010e+04    6.03618e+04    4.10324e+04    3.74849e+03   -9.58647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83897e+04    3.78342e+05    9.49483e+05   -5.81634e+04   -7.30630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11608e+04   -5.86013e+06    1.18148e+06   -4.67866e+06   -3.90708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.11123e+02    4.89642e+01    5.44185e-06

           Step           Time
       44610000    89220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17865e+04    6.02372e+04    4.11068e+04    3.81563e+03   -9.91618e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84272e+04    3.78041e+05    9.45694e+05   -5.81554e+04   -7.30617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10908e+04   -5.86404e+06    1.18385e+06   -4.68019e+06   -3.90707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.11065e+02   -3.43518e+01    5.41464e-06

           Step           Time
       44615000    89230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13002e+04    5.97400e+04    4.11172e+04    3.60616e+03   -9.60374e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83449e+04    3.78080e+05    9.48367e+05   -5.81428e+04   -7.30877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07192e+04   -5.86524e+06    1.17975e+06   -4.68550e+06   -3.90694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12176e+02   -2.10974e+02    1.11250e+01    5.39954e-06

Writing checkpoint, step 44618500 at Thu Sep 12 19:35:33 2024


           Step           Time
       44620000    89240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17597e+04    5.98294e+04    4.12898e+04    3.63434e+03   -9.85645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81207e+04    3.78264e+05    9.47796e+05   -5.80300e+04   -7.30277e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10773e+04   -5.85888e+06    1.18104e+06   -4.67784e+06   -3.90694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12518e+02   -2.10157e+02   -3.59497e+01    5.48095e-06

           Step           Time
       44625000    89250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18426e+04    5.97116e+04    4.09662e+04    3.82869e+03   -9.56614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81771e+04    3.77763e+05    9.48262e+05   -5.81770e+04   -7.30551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10766e+04   -5.86163e+06    1.18665e+06   -4.67498e+06   -3.90687e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14002e+02   -2.11222e+02    8.99580e+00    5.50078e-06

           Step           Time
       44630000    89260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16994e+04    6.00993e+04    4.14048e+04    3.71197e+03   -9.74043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81834e+04    3.77262e+05    9.47690e+05   -5.81943e+04   -7.30544e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14259e+04   -5.86190e+06    1.18312e+06   -4.67878e+06   -3.90679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13067e+02   -2.11347e+02    2.98595e+01    5.39259e-06

           Step           Time
       44635000    89270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10093e+04    6.04283e+04    4.10456e+04    3.88339e+03   -9.62527e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81636e+04    3.78097e+05    9.49417e+05   -5.81569e+04   -7.30685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09678e+04   -5.86162e+06    1.18209e+06   -4.67953e+06   -3.90670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12795e+02   -2.11076e+02    4.35648e+01    5.39827e-06

           Step           Time
       44640000    89280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12447e+04    5.95867e+04    4.13946e+04    3.76128e+03   -9.84947e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81067e+04    3.79670e+05    9.45106e+05   -5.80979e+04   -7.30562e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11168e+04   -5.86358e+06    1.18536e+06   -4.67822e+06   -3.90667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13661e+02   -2.10648e+02   -4.24703e+01    5.45137e-06

           Step           Time
       44645000    89290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14945e+04    5.95100e+04    4.10108e+04    3.65877e+03   -9.71515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82467e+04    3.78437e+05    9.53378e+05   -5.81679e+04   -7.31502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11616e+04   -5.86601e+06    1.18268e+06   -4.68333e+06   -3.90653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.11155e+02    4.90743e+01    5.48380e-06

           Step           Time
       44650000    89300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14331e+04    6.06244e+04    4.11873e+04    3.68817e+03   -9.61320e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83165e+04    3.78351e+05    9.48050e+05   -5.81523e+04   -7.30537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13799e+04   -5.86010e+06    1.18309e+06   -4.67701e+06   -3.90638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.11043e+02    3.99775e-01    5.42902e-06

           Step           Time
       44655000    89310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17149e+04    6.02685e+04    4.08256e+04    3.59555e+03   -9.62572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82796e+04    3.78280e+05    9.51019e+05   -5.81854e+04   -7.30932e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08446e+04   -5.86230e+06    1.18223e+06   -4.68008e+06   -3.90630e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12832e+02   -2.11283e+02    8.05211e+01    5.32628e-06

           Step           Time
       44660000    89320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16790e+04    5.96535e+04    4.12463e+04    3.55847e+03   -9.68598e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83977e+04    3.78270e+05    9.51207e+05   -5.82089e+04   -7.30956e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10906e+04   -5.86235e+06    1.18125e+06   -4.68111e+06   -3.90624e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12572e+02   -2.11453e+02    5.97655e+01    5.38663e-06

           Step           Time
       44665000    89330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13265e+04    5.99030e+04    4.13794e+04    3.58148e+03   -9.50644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80824e+04    3.78816e+05    9.49119e+05   -5.82339e+04   -7.31060e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10973e+04   -5.86503e+06    1.18430e+06   -4.68074e+06   -3.90620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13380e+02   -2.11634e+02    4.02874e+01    5.41924e-06

           Step           Time
       44670000    89340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18676e+04    5.99619e+04    4.11389e+04    3.74004e+03   -9.59032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81241e+04    3.77674e+05    9.43363e+05   -5.81360e+04   -7.29952e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11261e+04   -5.86025e+06    1.18200e+06   -4.67825e+06   -3.90607e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12771e+02   -2.10924e+02   -7.18141e+01    5.42784e-06

           Step           Time
       44675000    89350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13164e+04    6.01295e+04    4.12556e+04    3.72536e+03   -9.81214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82682e+04    3.77248e+05    9.48602e+05   -5.81629e+04   -7.30741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11851e+04   -5.86365e+06    1.18139e+06   -4.68226e+06   -3.90599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12611e+02   -2.11119e+02    1.96581e+01    5.34946e-06

           Step           Time
       44680000    89360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17604e+04    6.04070e+04    4.10580e+04    3.64475e+03   -9.56517e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81548e+04    3.77431e+05    9.48889e+05   -5.81270e+04   -7.30299e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11265e+04   -5.85821e+06    1.18576e+06   -4.67245e+06   -3.90591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13767e+02   -2.10859e+02    2.12645e+01    5.44146e-06

           Step           Time
       44685000    89370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12141e+04    5.97982e+04    4.11952e+04    3.72126e+03   -9.72695e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81850e+04    3.78800e+05    9.48187e+05   -5.81887e+04   -7.30654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10585e+04   -5.86230e+06    1.18321e+06   -4.67909e+06   -3.90582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.11306e+02    9.53725e+00    5.50720e-06

           Step           Time
       44690000    89380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16308e+04    6.06572e+04    4.11829e+04    3.57252e+03   -9.77287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83130e+04    3.77511e+05    9.49053e+05   -5.80430e+04   -7.30374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12469e+04   -5.85839e+06    1.18355e+06   -4.67484e+06   -3.90579e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.10251e+02    9.42124e+00    5.45598e-06

           Step           Time
       44695000    89390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18262e+04    5.97259e+04    4.09901e+04    3.58245e+03   -9.78154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80039e+04    3.78204e+05    9.46772e+05   -5.81206e+04   -7.30653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13808e+04   -5.86394e+06    1.18420e+06   -4.67974e+06   -3.90564e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13355e+02   -2.10813e+02   -4.77000e+01    5.36628e-06

           Step           Time
       44700000    89400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16884e+04    5.97594e+04    4.16071e+04    3.74266e+03   -9.66087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83099e+04    3.78000e+05    9.48644e+05   -5.81871e+04   -7.30575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12348e+04   -5.86061e+06    1.18121e+06   -4.67940e+06   -3.90558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12563e+02   -2.11295e+02   -1.85280e+01    5.28751e-06

           Step           Time
       44705000    89410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14298e+04    5.94793e+04    4.14252e+04    3.58312e+03   -9.63625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81262e+04    3.78193e+05    9.46166e+05   -5.81808e+04   -7.30552e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08662e+04   -5.86407e+06    1.17982e+06   -4.68424e+06   -3.90548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12196e+02   -2.11249e+02   -3.60151e+01    5.38231e-06

           Step           Time
       44710000    89420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14526e+04    6.00565e+04    4.09091e+04    3.74767e+03   -9.64662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83189e+04    3.77704e+05    9.46567e+05   -5.81910e+04   -7.30417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12564e+04   -5.86199e+06    1.18630e+06   -4.67569e+06   -3.90541e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13911e+02   -2.11323e+02    3.10658e+01    5.42891e-06

           Step           Time
       44715000    89430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15728e+04    5.91894e+04    4.15460e+04    3.86036e+03   -9.63550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82392e+04    3.78031e+05    9.47437e+05   -5.82369e+04   -7.30807e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08533e+04   -5.86521e+06    1.18164e+06   -4.68358e+06   -3.90525e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12676e+02   -2.11656e+02    1.41058e+01    5.33647e-06

           Step           Time
       44720000    89440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15096e+04    6.01197e+04    4.09898e+04    3.68635e+03   -9.51360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81418e+04    3.77599e+05    9.45256e+05   -5.82248e+04   -7.30307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07222e+04   -5.86278e+06    1.17921e+06   -4.68357e+06   -3.90516e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12034e+02   -2.11568e+02   -1.82433e+01    5.32466e-06

           Step           Time
       44725000    89450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12469e+04    6.03803e+04    4.07187e+04    3.65207e+03   -9.42265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82115e+04    3.77261e+05    9.48492e+05   -5.81639e+04   -7.30460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11161e+04   -5.86111e+06    1.18141e+06   -4.67970e+06   -3.90511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12615e+02   -2.11126e+02    1.36733e+01    5.43594e-06

           Step           Time
       44730000    89460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16437e+04    6.00682e+04    4.11555e+04    3.69574e+03   -9.70345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82172e+04    3.77552e+05    9.45428e+05   -5.81216e+04   -7.30161e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09337e+04   -5.86074e+06    1.18279e+06   -4.67795e+06   -3.90504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.10820e+02   -1.76314e+01    5.40957e-06

           Step           Time
       44735000    89470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17039e+04    6.05409e+04    4.13935e+04    3.52186e+03   -9.75716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81497e+04    3.77740e+05    9.41750e+05   -5.81247e+04   -7.29572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11620e+04   -5.85764e+06    1.18481e+06   -4.67283e+06   -3.90496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13517e+02   -2.10842e+02   -6.08714e+01    5.39301e-06

           Step           Time
       44740000    89480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12548e+04    6.06169e+04    4.11164e+04    3.64652e+03   -9.79138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82345e+04    3.78706e+05    9.47726e+05   -5.81641e+04   -7.30531e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09678e+04   -5.86100e+06    1.18075e+06   -4.68024e+06   -3.90487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12442e+02   -2.11128e+02    1.93982e+01    5.40021e-06

           Step           Time
       44745000    89490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21213e+04    6.06637e+04    4.10007e+04    3.78521e+03   -9.77838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80109e+04    3.77146e+05    9.49669e+05   -5.82018e+04   -7.31160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12626e+04   -5.86592e+06    1.18234e+06   -4.68358e+06   -3.90469e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12863e+02   -2.11402e+02   -9.51463e-01    5.45686e-06

           Step           Time
       44750000    89500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17844e+04    6.05694e+04    4.11589e+04    3.67463e+03   -9.73086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83002e+04    3.76897e+05    9.46794e+05   -5.81501e+04   -7.30257e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13420e+04   -5.85993e+06    1.18241e+06   -4.67752e+06   -3.90464e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12881e+02   -2.11027e+02   -3.10076e+01    5.38194e-06

           Step           Time
       44755000    89510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16609e+04    6.01771e+04    4.09120e+04    3.72072e+03   -9.70308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80361e+04    3.77780e+05    9.49130e+05   -5.81908e+04   -7.31076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11547e+04   -5.86608e+06    1.18309e+06   -4.68300e+06   -3.90456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.11322e+02   -7.17795e+00    5.41378e-06

           Step           Time
       44760000    89520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15384e+04    6.02339e+04    4.13594e+04    3.71256e+03   -9.63591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82243e+04    3.77285e+05    9.46832e+05   -5.81145e+04   -7.29940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10786e+04   -5.85689e+06    1.18277e+06   -4.67412e+06   -3.90452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12976e+02   -2.10768e+02   -4.66983e-01    5.44110e-06

           Step           Time
       44765000    89530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16585e+04    6.04409e+04    4.10504e+04    3.69084e+03   -9.60214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83045e+04    3.78108e+05    9.44274e+05   -5.81935e+04   -7.30364e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09945e+04   -5.86291e+06    1.18426e+06   -4.67865e+06   -3.90437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13370e+02   -2.11341e+02   -2.33269e+01    5.30458e-06

           Step           Time
       44770000    89540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17106e+04    5.96607e+04    4.13817e+04    3.70902e+03   -9.74170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84074e+04    3.76799e+05    9.51132e+05   -5.81878e+04   -7.30909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10164e+04   -5.86320e+06    1.18246e+06   -4.68074e+06   -3.90445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12894e+02   -2.11300e+02    3.83742e+01    5.46997e-06

           Step           Time
       44775000    89550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16599e+04    6.01291e+04    4.12109e+04    3.65751e+03   -9.89458e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84441e+04    3.77298e+05    9.47568e+05   -5.81885e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10637e+04   -5.86064e+06    1.18258e+06   -4.67806e+06   -3.90428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12925e+02   -2.11305e+02    2.61633e+01    5.40451e-06

           Step           Time
       44780000    89560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14526e+04    5.99407e+04    4.10026e+04    3.82222e+03   -9.71370e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82064e+04    3.77026e+05    9.49076e+05   -5.81675e+04   -7.30741e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08812e+04   -5.86388e+06    1.18530e+06   -4.67858e+06   -3.90420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13645e+02   -2.11153e+02    8.73675e+00    5.39611e-06

           Step           Time
       44785000    89570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14797e+04    6.02379e+04    4.08817e+04    3.69429e+03   -9.75295e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84194e+04    3.77538e+05    9.48925e+05   -5.81505e+04   -7.30417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10261e+04   -5.85987e+06    1.18102e+06   -4.67885e+06   -3.90406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12514e+02   -2.11029e+02    2.70456e+01    5.38402e-06

Writing checkpoint, step 44787000 at Thu Sep 12 19:50:34 2024


           Step           Time
       44790000    89580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15833e+04    6.00415e+04    4.11340e+04    3.76673e+03   -9.76916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85647e+04    3.77753e+05    9.48374e+05   -5.80731e+04   -7.30017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12362e+04   -5.85556e+06    1.18679e+06   -4.66876e+06   -3.90403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14041e+02   -2.10469e+02    4.10617e+01    5.45446e-06

           Step           Time
       44795000    89590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12308e+04    5.97423e+04    4.11533e+04    3.75216e+03   -9.94671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83616e+04    3.77591e+05    9.48150e+05   -5.82195e+04   -7.30550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07165e+04   -5.86297e+06    1.18414e+06   -4.67882e+06   -3.90390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13340e+02   -2.11530e+02    3.74147e+01    5.41424e-06

           Step           Time
       44800000    89600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18210e+04    5.98844e+04    4.13869e+04    3.78300e+03   -9.76953e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83502e+04    3.77734e+05    9.50157e+05   -5.81344e+04   -7.30393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10909e+04   -5.85763e+06    1.18667e+06   -4.67096e+06   -3.90373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14007e+02   -2.10913e+02    4.01817e+01    5.38168e-06

           Step           Time
       44805000    89610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15603e+04    5.99352e+04    4.13886e+04    3.63712e+03   -9.61081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83052e+04    3.77957e+05    9.44771e+05   -5.81210e+04   -7.30053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10709e+04   -5.85964e+06    1.18236e+06   -4.67727e+06   -3.90373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.10815e+02   -5.31243e+01    5.37206e-06

           Step           Time
       44810000    89620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18684e+04    5.99101e+04    4.12886e+04    3.72277e+03   -9.62005e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82975e+04    3.76899e+05    9.51812e+05   -5.81404e+04   -7.30702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10633e+04   -5.85992e+06    1.18277e+06   -4.67715e+06   -3.90357e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.10956e+02    4.01126e+01    5.35696e-06

           Step           Time
       44815000    89630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14591e+04    5.95699e+04    4.10317e+04    3.76754e+03   -9.54629e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83693e+04    3.77052e+05    9.52892e+05   -5.82096e+04   -7.31524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10277e+04   -5.86783e+06    1.18196e+06   -4.68587e+06   -3.90349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12760e+02   -2.11458e+02    6.01259e+01    5.49937e-06

           Step           Time
       44820000    89640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15864e+04    5.94836e+04    4.12560e+04    3.71300e+03   -9.60462e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83439e+04    3.77590e+05    9.45973e+05   -5.81602e+04   -7.30291e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10145e+04   -5.86172e+06    1.18160e+06   -4.68012e+06   -3.90342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12665e+02   -2.11100e+02   -1.49358e+01    5.50197e-06

           Step           Time
       44825000    89650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17557e+04    6.05647e+04    4.12728e+04    3.73885e+03   -9.68550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81649e+04    3.76751e+05    9.47085e+05   -5.81511e+04   -7.30258e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10042e+04   -5.86008e+06    1.18198e+06   -4.67810e+06   -3.90324e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.11034e+02   -4.76390e+00    5.40759e-06

           Step           Time
       44830000    89660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18653e+04    6.04035e+04    4.13990e+04    3.61176e+03   -9.87300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81157e+04    3.77622e+05    9.44776e+05   -5.80801e+04   -7.29702e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09345e+04   -5.85624e+06    1.18429e+06   -4.67195e+06   -3.90320e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13377e+02   -2.10519e+02   -4.33547e+01    5.44033e-06

           Step           Time
       44835000    89670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16033e+04    5.98594e+04    4.07158e+04    3.61290e+03   -9.59918e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83676e+04    3.76930e+05    9.47108e+05   -5.81126e+04   -7.30471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09655e+04   -5.86326e+06    1.18075e+06   -4.68250e+06   -3.90316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12443e+02   -2.10755e+02   -1.26342e+01    5.34381e-06

           Step           Time
       44840000    89680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14632e+04    5.97602e+04    4.09102e+04    3.70262e+03   -9.67839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83468e+04    3.77468e+05    9.49298e+05   -5.82285e+04   -7.30659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10421e+04   -5.86250e+06    1.18300e+06   -4.67951e+06   -3.90303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13035e+02   -2.11595e+02    5.64440e+01    5.37727e-06

           Step           Time
       44845000    89690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19475e+04    5.97088e+04    4.12681e+04    3.64373e+03   -9.67610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81415e+04    3.77399e+05    9.49926e+05   -5.81630e+04   -7.30748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12706e+04   -5.86202e+06    1.18368e+06   -4.67834e+06   -3.90299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13217e+02   -2.11120e+02    2.38289e+01    5.35723e-06

           Step           Time
       44850000    89700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13088e+04    6.00266e+04    4.12558e+04    3.78920e+03   -9.50673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83233e+04    3.77270e+05    9.48404e+05   -5.81486e+04   -7.30280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13686e+04   -5.85870e+06    1.18336e+06   -4.67535e+06   -3.90290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.11016e+02    3.03168e+01    5.44826e-06

           Step           Time
       44855000    89710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18786e+04    6.06986e+04    4.11698e+04    3.68818e+03   -9.63190e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80319e+04    3.76748e+05    9.47552e+05   -5.81208e+04   -7.30220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13513e+04   -5.85883e+06    1.18398e+06   -4.67486e+06   -3.90284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13295e+02   -2.10814e+02    5.69698e+00    5.38783e-06

           Step           Time
       44860000    89720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16256e+04    6.02733e+04    4.09520e+04    3.69910e+03   -9.75120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81053e+04    3.77175e+05    9.47132e+05   -5.81488e+04   -7.30363e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12049e+04   -5.86136e+06    1.18323e+06   -4.67814e+06   -3.90274e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13096e+02   -2.11017e+02    3.22195e+01    5.33689e-06

           Step           Time
       44865000    89730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18405e+04    6.02818e+04    4.12256e+04    3.68845e+03   -9.75538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83240e+04    3.76218e+05    9.45057e+05   -5.80622e+04   -7.29611e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11247e+04   -5.85616e+06    1.18255e+06   -4.67362e+06   -3.90270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12917e+02   -2.10390e+02   -2.71414e+01    5.49115e-06

           Step           Time
       44870000    89740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17244e+04    5.97951e+04    4.10697e+04    3.70783e+03   -9.73268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80128e+04    3.77066e+05    9.42936e+05   -5.81779e+04   -7.29779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13483e+04   -5.86004e+06    1.18573e+06   -4.67431e+06   -3.90259e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13759e+02   -2.11228e+02   -4.99544e+01    5.36772e-06

           Step           Time
       44875000    89750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12662e+04    6.04351e+04    4.11659e+04    3.57422e+03   -9.62914e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83252e+04    3.76562e+05    9.54311e+05   -5.81759e+04   -7.31189e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12864e+04   -5.86277e+06    1.18378e+06   -4.67899e+06   -3.90252e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.11214e+02    8.17173e+01    5.48644e-06

           Step           Time
       44880000    89760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16316e+04    6.01419e+04    4.09327e+04    3.49437e+03   -9.44250e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80864e+04    3.76982e+05    9.46519e+05   -5.81998e+04   -7.30272e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06657e+04   -5.86191e+06    1.18383e+06   -4.67808e+06   -3.90242e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13256e+02   -2.11387e+02    2.41315e-01    5.37908e-06

           Step           Time
       44885000    89770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14443e+04    5.97221e+04    4.11634e+04    3.70595e+03   -9.79551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81517e+04    3.77262e+05    9.48569e+05   -5.81459e+04   -7.30667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08960e+04   -5.86370e+06    1.18333e+06   -4.68037e+06   -3.90230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.10996e+02   -1.91900e+01    5.37252e-06

           Step           Time
       44890000    89780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14073e+04    5.97446e+04    4.13429e+04    3.61125e+03   -9.59009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83301e+04    3.77736e+05    9.45835e+05   -5.81541e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10551e+04   -5.86164e+06    1.18199e+06   -4.67965e+06   -3.90226e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12770e+02   -2.11055e+02    1.38634e+00    5.32539e-06

           Step           Time
       44895000    89790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14009e+04    6.02934e+04    4.11835e+04    3.75095e+03   -9.75999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84236e+04    3.77878e+05    9.45594e+05   -5.81262e+04   -7.30289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10535e+04   -5.86120e+06    1.18123e+06   -4.67997e+06   -3.90207e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12568e+02   -2.10854e+02   -5.08590e+00    5.38745e-06

           Step           Time
       44900000    89800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15206e+04    6.05888e+04    4.12843e+04    3.69630e+03   -9.73064e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83882e+04    3.77436e+05    9.54655e+05   -5.81870e+04   -7.31073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10705e+04   -5.86001e+06    1.18409e+06   -4.67592e+06   -3.90204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13324e+02   -2.11294e+02    1.05173e+02    5.40775e-06

           Step           Time
       44905000    89810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16524e+04    6.11404e+04    4.10045e+04    3.61738e+03   -9.76165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78429e+04    3.76914e+05    9.49193e+05   -5.81984e+04   -7.30223e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10068e+04   -5.85782e+06    1.18051e+06   -4.67731e+06   -3.90203e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12377e+02   -2.11377e+02    1.47638e+01    5.41457e-06

           Step           Time
       44910000    89820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10878e+04    5.96628e+04    4.09875e+04    3.53378e+03   -9.55235e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82964e+04    3.78377e+05    9.45643e+05   -5.81697e+04   -7.30298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11288e+04   -5.86198e+06    1.17959e+06   -4.68240e+06   -3.90196e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12134e+02   -2.11168e+02    6.40177e+00    5.43928e-06

           Step           Time
       44915000    89830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20632e+04    6.02992e+04    4.13051e+04    3.68092e+03   -9.67692e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80307e+04    3.77463e+05    9.46412e+05   -5.81255e+04   -7.29998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10717e+04   -5.85746e+06    1.18530e+06   -4.67215e+06   -3.90179e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13647e+02   -2.10848e+02   -2.33144e+01    5.47434e-06

           Step           Time
       44920000    89840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17531e+04    6.04300e+04    4.11097e+04    3.73613e+03   -9.76136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81606e+04    3.77815e+05    9.51041e+05   -5.81917e+04   -7.30471e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09465e+04   -5.85767e+06    1.18230e+06   -4.67536e+06   -3.90173e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12852e+02   -2.11328e+02    6.74531e+01    5.31262e-06

           Step           Time
       44925000    89850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18782e+04    6.05810e+04    4.13887e+04    3.71354e+03   -9.76449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79531e+04    3.77335e+05    9.47088e+05   -5.81421e+04   -7.30330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11230e+04   -5.86015e+06    1.18338e+06   -4.67677e+06   -3.90153e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13137e+02   -2.10969e+02   -2.15375e+01    5.37789e-06

           Step           Time
       44930000    89860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17244e+04    6.00901e+04    4.12318e+04    3.55087e+03   -9.78085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84929e+04    3.77703e+05    9.44059e+05   -5.81730e+04   -7.30165e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09387e+04   -5.86182e+06    1.18473e+06   -4.67709e+06   -3.90155e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13495e+02   -2.11193e+02   -3.98815e+01    5.45432e-06

           Step           Time
       44935000    89870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16229e+04    6.05273e+04    4.09468e+04    3.63795e+03   -9.51455e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83393e+04    3.77132e+05    9.51362e+05   -5.81950e+04   -7.30938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08723e+04   -5.86264e+06    1.18135e+06   -4.68129e+06   -3.90136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12600e+02   -2.11352e+02    6.34819e+01    5.45675e-06

           Step           Time
       44940000    89880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11706e+04    6.05970e+04    4.11295e+04    3.76539e+03   -9.61984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81810e+04    3.77678e+05    9.46587e+05   -5.81675e+04   -7.30555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11228e+04   -5.86310e+06    1.18251e+06   -4.68059e+06   -3.90133e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12908e+02   -2.11153e+02    1.80880e+01    5.49275e-06

           Step           Time
       44945000    89890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13567e+04    6.03610e+04    4.13718e+04    3.87474e+03   -9.68988e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81548e+04    3.76797e+05    9.46214e+05   -5.81148e+04   -7.29646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11596e+04   -5.85498e+06    1.18360e+06   -4.67137e+06   -3.90131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13196e+02   -2.10771e+02    2.56414e+01    5.43011e-06

           Step           Time
       44950000    89900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20458e+04    6.00571e+04    4.13189e+04    3.77315e+03   -9.79558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83346e+04    3.77636e+05    9.45642e+05   -5.81966e+04   -7.29921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10873e+04   -5.85731e+06    1.18751e+06   -4.66980e+06   -3.90125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14230e+02   -2.11363e+02    1.81519e+01    5.40823e-06

           Step           Time
       44955000    89910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14967e+04    6.01173e+04    4.11742e+04    3.57983e+03   -9.67543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79461e+04    3.76957e+05    9.45184e+05   -5.81043e+04   -7.30351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08565e+04   -5.86397e+06    1.18353e+06   -4.68044e+06   -3.90119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13177e+02   -2.10694e+02   -6.59072e+01    5.49262e-06

Writing checkpoint, step 44955700 at Thu Sep 12 20:05:33 2024


           Step           Time
       44960000    89920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19106e+04    6.02143e+04    4.12074e+04    3.64067e+03   -9.80086e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79031e+04    3.77069e+05    9.45510e+05   -5.81439e+04   -7.30427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09411e+04   -5.86382e+06    1.18399e+06   -4.67984e+06   -3.90100e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13297e+02   -2.10981e+02   -6.49699e+01    5.39552e-06

           Step           Time
       44965000    89930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18133e+04    6.04974e+04    4.13256e+04    3.89125e+03   -9.73507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84240e+04    3.77293e+05    9.48082e+05   -5.81109e+04   -7.30393e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12040e+04   -5.85924e+06    1.18331e+06   -4.67593e+06   -3.90088e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13119e+02   -2.10742e+02   -1.00935e+01    5.43523e-06

           Step           Time
       44970000    89940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18050e+04    6.00920e+04    4.11099e+04    3.72313e+03   -9.60268e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82277e+04    3.77736e+05    9.49404e+05   -5.81653e+04   -7.30691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12989e+04   -5.86128e+06    1.18149e+06   -4.67979e+06   -3.90075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12636e+02   -2.11137e+02    5.57691e+01    5.39654e-06

           Step           Time
       44975000    89950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17153e+04    5.98485e+04    4.07837e+04    3.46789e+03   -9.48173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82114e+04    3.76792e+05    9.52301e+05   -5.81739e+04   -7.31372e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08978e+04   -5.86736e+06    1.18146e+06   -4.68590e+06   -3.90072e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12628e+02   -2.11199e+02    3.06348e+01    5.36459e-06

           Step           Time
       44980000    89960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19951e+04    6.06638e+04    4.11502e+04    3.82891e+03   -9.78085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82882e+04    3.77081e+05    9.48196e+05   -5.81553e+04   -7.30616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10730e+04   -5.86182e+06    1.18433e+06   -4.67749e+06   -3.90054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13388e+02   -2.11064e+02   -1.97106e+01    5.39370e-06

           Step           Time
       44985000    89970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14807e+04    5.98778e+04    4.10554e+04    3.46047e+03   -9.58538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84330e+04    3.77624e+05    9.49948e+05   -5.81037e+04   -7.30692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12339e+04   -5.86150e+06    1.18556e+06   -4.67594e+06   -3.90060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13713e+02   -2.10690e+02    4.33592e+01    5.46100e-06

           Step           Time
       44990000    89980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12467e+04    5.94070e+04    4.12209e+04    3.63582e+03   -9.71848e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82930e+04    3.77543e+05    9.49814e+05   -5.82773e+04   -7.30914e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11055e+04   -5.86488e+06    1.18250e+06   -4.68238e+06   -3.90049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12904e+02   -2.11950e+02    2.92887e+01    5.40271e-06

           Step           Time
       44995000    89990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16333e+04    6.01301e+04    4.11270e+04    3.65500e+03   -9.66777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83006e+04    3.76779e+05    9.48655e+05   -5.81620e+04   -7.30499e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07517e+04   -5.86179e+06    1.18070e+06   -4.68109e+06   -3.90042e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12428e+02   -2.11113e+02   -2.44534e+01    5.40053e-06

           Step           Time
       45000000    90000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20937e+04    5.96212e+04    4.08890e+04    3.67729e+03   -9.63472e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81220e+04    3.77450e+05    9.46364e+05   -5.81259e+04   -7.30249e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11996e+04   -5.86083e+06    1.18238e+06   -4.67846e+06   -3.90031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12871e+02   -2.10851e+02   -1.66306e+01    5.41008e-06

           Step           Time
       45005000    90010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16524e+04    6.07176e+04    4.11777e+04    3.63687e+03   -9.79933e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81363e+04    3.77306e+05    9.45274e+05   -5.81584e+04   -7.30028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11199e+04   -5.85921e+06    1.18246e+06   -4.67676e+06   -3.90017e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12892e+02   -2.11087e+02   -2.90981e+01    5.35990e-06

           Step           Time
       45010000    90020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14420e+04    5.96382e+04    4.10865e+04    3.57987e+03   -9.43407e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82494e+04    3.77218e+05    9.50734e+05   -5.81510e+04   -7.30850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08377e+04   -5.86330e+06    1.18224e+06   -4.68106e+06   -3.90018e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12836e+02   -2.11033e+02    4.05896e+01    5.37013e-06

           Step           Time
       45015000    90030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14721e+04    6.00245e+04    4.11684e+04    3.66222e+03   -9.73375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85111e+04    3.77559e+05    9.44665e+05   -5.81298e+04   -7.30121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09539e+04   -5.86106e+06    1.18072e+06   -4.68035e+06   -3.90003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12432e+02   -2.10879e+02   -2.05832e+01    5.33676e-06

           Step           Time
       45020000    90040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13180e+04    5.97391e+04    4.14092e+04    3.80514e+03   -9.61799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82378e+04    3.77845e+05    9.50039e+05   -5.81909e+04   -7.31296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09443e+04   -5.86743e+06    1.18158e+06   -4.68585e+06   -3.89995e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12661e+02   -2.11322e+02    4.95847e+01    5.43542e-06

           Step           Time
       45025000    90050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16474e+04    5.96212e+04    4.11887e+04    3.59095e+03   -9.71055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81349e+04    3.76613e+05    9.47621e+05   -5.81343e+04   -7.30658e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11734e+04   -5.86483e+06    1.18192e+06   -4.68291e+06   -3.89988e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12752e+02   -2.10912e+02   -3.10487e+01    5.37209e-06

           Step           Time
       45030000    90060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18838e+04    6.01802e+04    4.14358e+04    3.72576e+03   -9.70133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80070e+04    3.76918e+05    9.50803e+05   -5.82167e+04   -7.31190e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11872e+04   -5.86568e+06    1.18121e+06   -4.68447e+06   -3.89970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12563e+02   -2.11509e+02   -7.29892e+00    5.35297e-06

           Step           Time
       45035000    90070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20238e+04    6.02713e+04    4.09521e+04    3.67930e+03   -9.57111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81617e+04    3.78029e+05    9.45572e+05   -5.81596e+04   -7.30056e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08846e+04   -5.85872e+06    1.18320e+06   -4.67552e+06   -3.89968e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13090e+02   -2.11095e+02   -2.11686e+01    5.41515e-06

           Step           Time
       45040000    90080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13708e+04    6.04411e+04    4.11329e+04    3.72046e+03   -9.67737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81295e+04    3.77016e+05    9.48003e+05   -5.81194e+04   -7.30229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09907e+04   -5.85929e+06    1.18036e+06   -4.67892e+06   -3.89962e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12339e+02   -2.10804e+02    1.84933e+01    5.48891e-06

           Step           Time
       45045000    90090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17742e+04    5.96842e+04    4.10779e+04    3.59364e+03   -9.63854e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81301e+04    3.76704e+05    9.53662e+05   -5.81145e+04   -7.31130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11761e+04   -5.86325e+06    1.18254e+06   -4.68071e+06   -3.89955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.10769e+02    5.36723e+01    5.40510e-06

           Step           Time
       45050000    90100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17909e+04    6.02672e+04    4.12601e+04    3.57187e+03   -9.63207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82670e+04    3.77516e+05    9.47005e+05   -5.82011e+04   -7.30076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13600e+04   -5.85755e+06    1.18477e+06   -4.67279e+06   -3.89942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13504e+02   -2.11396e+02    6.24363e+01    5.41133e-06

           Step           Time
       45055000    90110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17490e+04    6.02559e+04    4.11915e+04    3.63078e+03   -9.70642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81738e+04    3.77553e+05    9.50737e+05   -5.81489e+04   -7.30647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11075e+04   -5.85993e+06    1.18319e+06   -4.67674e+06   -3.89937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.11018e+02    3.97311e+01    5.52574e-06

           Step           Time
       45060000    90120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20691e+04    6.00180e+04    4.12928e+04    3.64699e+03   -9.67413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83796e+04    3.76461e+05    9.42134e+05   -5.80917e+04   -7.29548e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11316e+04   -5.85811e+06    1.18605e+06   -4.67206e+06   -3.89929e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13844e+02   -2.10603e+02   -3.45101e+01    5.44309e-06

           Step           Time
       45065000    90130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14365e+04    6.03304e+04    4.11085e+04    3.66944e+03   -9.52225e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81401e+04    3.76214e+05    9.49224e+05   -5.82206e+04   -7.30483e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09661e+04   -5.86148e+06    1.18067e+06   -4.68081e+06   -3.89916e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12420e+02   -2.11538e+02    1.44302e+01    5.37123e-06

           Step           Time
       45070000    90140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19815e+04    5.97320e+04    4.12560e+04    3.48957e+03   -9.63515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82142e+04    3.76309e+05    9.45708e+05   -5.81543e+04   -7.30346e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10742e+04   -5.86349e+06    1.18155e+06   -4.68194e+06   -3.89904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12652e+02   -2.11057e+02   -6.67037e+01    5.37438e-06

           Step           Time
       45075000    90150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18942e+04    6.03070e+04    4.11321e+04    3.57324e+03   -9.78322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80660e+04    3.76861e+05    9.48446e+05   -5.81269e+04   -7.30427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11590e+04   -5.86074e+06    1.18427e+06   -4.67647e+06   -3.89902e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13373e+02   -2.10859e+02    1.84039e+01    5.44201e-06

           Step           Time
       45080000    90160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17426e+04    6.06255e+04    4.13388e+04    3.64997e+03   -9.59256e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83027e+04    3.76531e+05    9.48268e+05   -5.81715e+04   -7.30473e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08431e+04   -5.86120e+06    1.18559e+06   -4.67561e+06   -3.89885e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13721e+02   -2.11182e+02    2.99121e+01    5.36409e-06

           Step           Time
       45085000    90170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17989e+04    5.94928e+04    4.11528e+04    3.71787e+03   -9.69978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81963e+04    3.77268e+05    9.45120e+05   -5.80762e+04   -7.29867e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13062e+04   -5.85839e+06    1.18524e+06   -4.67316e+06   -3.89886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13628e+02   -2.10491e+02   -5.80439e+01    5.45166e-06

           Step           Time
       45090000    90180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17097e+04    6.04075e+04    4.13542e+04    3.71814e+03   -9.74363e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80856e+04    3.77414e+05    9.47018e+05   -5.81712e+04   -7.30490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12938e+04   -5.86181e+06    1.18243e+06   -4.67938e+06   -3.89867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12885e+02   -2.11179e+02   -7.80591e+00    5.33378e-06

           Step           Time
       45095000    90190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12864e+04    6.08184e+04    4.11686e+04    3.64766e+03   -9.69696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81575e+04    3.77149e+05    9.45376e+05   -5.80785e+04   -7.29953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10678e+04   -5.85864e+06    1.18420e+06   -4.67444e+06   -3.89865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13354e+02   -2.10508e+02   -3.76473e+01    5.47640e-06

           Step           Time
       45100000    90200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15653e+04    6.07174e+04    4.08787e+04    3.71602e+03   -9.63041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84102e+04    3.76292e+05    9.46556e+05   -5.81008e+04   -7.30010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05770e+04   -5.85911e+06    1.18457e+06   -4.67454e+06   -3.89855e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13452e+02   -2.10669e+02    2.58251e+01    5.43172e-06

           Step           Time
       45105000    90210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17770e+04    6.11401e+04    4.08840e+04    3.81322e+03   -9.64770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83972e+04    3.76674e+05    9.46353e+05   -5.80868e+04   -7.30380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12178e+04   -5.86128e+06    1.18519e+06   -4.67609e+06   -3.89839e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13617e+02   -2.10568e+02   -3.67633e+01    5.39486e-06

           Step           Time
       45110000    90220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19353e+04    6.00110e+04    4.12937e+04    3.66176e+03   -9.58512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81554e+04    3.76626e+05    9.49007e+05   -5.81156e+04   -7.30084e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11715e+04   -5.85668e+06    1.18149e+06   -4.67520e+06   -3.89833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12637e+02   -2.10777e+02   -1.78155e+01    5.30421e-06

           Step           Time
       45115000    90230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19025e+04    6.00790e+04    4.11395e+04    3.73999e+03   -9.66046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82148e+04    3.77014e+05    9.45360e+05   -5.81271e+04   -7.30069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10370e+04   -5.85999e+06    1.18515e+06   -4.67484e+06   -3.89828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13606e+02   -2.10860e+02   -1.38535e+01    5.30757e-06

           Step           Time
       45120000    90240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17285e+04    6.01559e+04    4.10709e+04    3.74494e+03   -9.62490e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82107e+04    3.76807e+05    9.46740e+05   -5.81480e+04   -7.30034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10595e+04   -5.85859e+06    1.18432e+06   -4.67427e+06   -3.89822e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13387e+02   -2.11012e+02    2.83271e+01    5.31863e-06

Writing checkpoint, step 45124300 at Thu Sep 12 20:20:34 2024


           Step           Time
       45125000    90250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17552e+04    6.03299e+04    4.08220e+04    3.75436e+03   -9.50217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81129e+04    3.76453e+05    9.53110e+05   -5.81712e+04   -7.31114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11528e+04   -5.86332e+06    1.18336e+06   -4.67996e+06   -3.89814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13133e+02   -2.11179e+02    5.25011e+01    5.41744e-06

           Step           Time
       45130000    90260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19813e+04    6.07822e+04    4.11653e+04    3.73980e+03   -9.93275e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80870e+04    3.76450e+05    9.45988e+05   -5.80550e+04   -7.29857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11558e+04   -5.85721e+06    1.18606e+06   -4.67115e+06   -3.89810e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13845e+02   -2.10337e+02   -3.91040e+01    5.30777e-06

           Step           Time
       45135000    90270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14809e+04    6.02331e+04    4.08819e+04    3.70054e+03   -9.60348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82467e+04    3.77457e+05    9.44464e+05   -5.81632e+04   -7.30037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10964e+04   -5.86057e+06    1.18467e+06   -4.67591e+06   -3.89799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13478e+02   -2.11122e+02   -5.63588e+01    5.43511e-06

           Step           Time
       45140000    90280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13807e+04    6.00568e+04    4.08571e+04    3.55885e+03   -9.89510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84010e+04    3.77347e+05    9.47371e+05   -5.81050e+04   -7.30467e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11535e+04   -5.86255e+06    1.18268e+06   -4.67987e+06   -3.89797e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.10700e+02   -1.58567e+01    5.43537e-06

           Step           Time
       45145000    90290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16372e+04    5.99201e+04    4.13765e+04    3.55586e+03   -9.80892e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81986e+04    3.76405e+05    9.51019e+05   -5.81536e+04   -7.30707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10368e+04   -5.86188e+06    1.18351e+06   -4.67838e+06   -3.89789e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13171e+02   -2.11052e+02    3.60585e+01    5.39494e-06

           Step           Time
       45150000    90300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15138e+04    6.08013e+04    4.09992e+04    3.61517e+03   -9.61439e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82314e+04    3.76641e+05    9.42499e+05   -5.81776e+04   -7.29620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11943e+04   -5.85850e+06    1.18279e+06   -4.67571e+06   -3.89774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12981e+02   -2.11226e+02   -4.53676e+01    5.42965e-06

           Step           Time
       45155000    90310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16824e+04    6.00824e+04    4.14468e+04    3.59321e+03   -9.63199e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86862e+04    3.77098e+05    9.49388e+05   -5.81137e+04   -7.30409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13504e+04   -5.85851e+06    1.18335e+06   -4.67516e+06   -3.89763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13129e+02   -2.10763e+02    4.56435e+01    5.33637e-06

           Step           Time
       45160000    90320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18670e+04    6.02129e+04    4.08172e+04    3.72929e+03   -9.74397e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81239e+04    3.76220e+05    9.52131e+05   -5.82015e+04   -7.31454e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08845e+04   -5.86850e+06    1.18296e+06   -4.68554e+06   -3.89752e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13027e+02   -2.11400e+02    3.45945e+01    5.35454e-06

           Step           Time
       45165000    90330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15878e+04    6.06656e+04    4.12114e+04    3.76223e+03   -9.78231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81261e+04    3.77252e+05    9.49610e+05   -5.81165e+04   -7.30669e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10660e+04   -5.86131e+06    1.18406e+06   -4.67725e+06   -3.89749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13317e+02   -2.10783e+02    1.67684e+01    5.46950e-06

           Step           Time
       45170000    90340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19397e+04    6.09913e+04    4.11446e+04    3.68250e+03   -9.71150e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81242e+04    3.75891e+05    9.47950e+05   -5.80408e+04   -7.30134e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15898e+04   -5.85778e+06    1.18410e+06   -4.67368e+06   -3.89736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13329e+02   -2.10235e+02    1.25785e+00    5.41840e-06

           Step           Time
       45175000    90350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16258e+04    5.98446e+04    4.10423e+04    3.69883e+03   -9.57810e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80879e+04    3.76608e+05    9.48702e+05   -5.81621e+04   -7.30436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13158e+04   -5.86118e+06    1.18337e+06   -4.67781e+06   -3.89743e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13134e+02   -2.11113e+02    8.33361e+00    5.54805e-06

           Step           Time
       45180000    90360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17702e+04    6.00018e+04    4.10061e+04    3.63189e+03   -9.49991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81902e+04    3.76472e+05    9.43901e+05   -5.81106e+04   -7.29939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12812e+04   -5.86074e+06    1.18638e+06   -4.67437e+06   -3.89722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13930e+02   -2.10740e+02   -3.51976e+01    5.48000e-06

           Step           Time
       45185000    90370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15884e+04    6.02028e+04    4.10160e+04    3.74023e+03   -9.77470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82558e+04    3.76939e+05    9.46631e+05   -5.80975e+04   -7.30192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08800e+04   -5.86053e+06    1.18273e+06   -4.67780e+06   -3.89712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12966e+02   -2.10645e+02   -3.37884e+01    5.50043e-06

           Step           Time
       45190000    90380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10543e+04    5.99468e+04    4.10748e+04    3.73453e+03   -9.66870e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84139e+04    3.76989e+05    9.47075e+05   -5.81075e+04   -7.30178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10036e+04   -5.86027e+06    1.18341e+06   -4.67686e+06   -3.89713e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13146e+02   -2.10718e+02    3.63474e+00    5.38474e-06

           Step           Time
       45195000    90390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16292e+04    5.97707e+04    4.10477e+04    3.58724e+03   -9.35077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82376e+04    3.76038e+05    9.43448e+05   -5.81253e+04   -7.30156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10314e+04   -5.86424e+06    1.17979e+06   -4.68446e+06   -3.89694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12186e+02   -2.10847e+02   -7.14522e+01    5.35738e-06

           Step           Time
       45200000    90400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15995e+04    6.14337e+04    4.14620e+04    3.69998e+03   -9.66903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81751e+04    3.75982e+05    9.43804e+05   -5.81254e+04   -7.29849e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10148e+04   -5.85912e+06    1.18440e+06   -4.67472e+06   -3.89682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13406e+02   -2.10847e+02   -2.91981e+01    5.36304e-06

           Step           Time
       45205000    90410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12696e+04    6.03632e+04    4.10165e+04    3.72558e+03   -9.66557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83746e+04    3.76440e+05    9.47091e+05   -5.81384e+04   -7.30421e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09164e+04   -5.86282e+06    1.18277e+06   -4.68004e+06   -3.89672e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12977e+02   -2.10941e+02   -1.92705e+00    5.32205e-06

           Step           Time
       45210000    90420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16400e+04    5.95385e+04    4.10444e+04    3.59887e+03   -9.59296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83944e+04    3.75609e+05    9.44534e+05   -5.81493e+04   -7.30070e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11342e+04   -5.86295e+06    1.17975e+06   -4.68320e+06   -3.89665e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12178e+02   -2.11021e+02   -4.27278e+01    5.42210e-06

           Step           Time
       45215000    90430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16658e+04    6.09986e+04    4.09698e+04    3.83203e+03   -9.70588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82394e+04    3.76272e+05    9.45187e+05   -5.80908e+04   -7.29743e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10869e+04   -5.85698e+06    1.18265e+06   -4.67432e+06   -3.89650e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12945e+02   -2.10597e+02   -4.40642e+01    5.38680e-06

           Step           Time
       45220000    90440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15238e+04    6.03539e+04    4.08770e+04    3.61341e+03   -9.68004e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80930e+04    3.76394e+05    9.44111e+05   -5.81379e+04   -7.29599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10357e+04   -5.85780e+06    1.18039e+06   -4.67742e+06   -3.89646e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12345e+02   -2.10938e+02   -6.54998e+01    5.42445e-06

           Step           Time
       45225000    90450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15712e+04    6.01816e+04    4.08087e+04    3.59760e+03   -9.68393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81720e+04    3.76465e+05    9.51804e+05   -5.81624e+04   -7.30733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09403e+04   -5.86163e+06    1.18070e+06   -4.68094e+06   -3.89638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12427e+02   -2.11116e+02    5.17978e+01    5.45299e-06

           Step           Time
       45230000    90460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15075e+04    6.00793e+04    4.12240e+04    3.71730e+03   -9.78371e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80844e+04    3.76355e+05    9.54791e+05   -5.81731e+04   -7.31230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07794e+04   -5.86372e+06    1.18280e+06   -4.68092e+06   -3.89631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12985e+02   -2.11193e+02    8.40431e+01    5.45860e-06

           Step           Time
       45235000    90470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13965e+04    6.02488e+04    4.10727e+04    3.98883e+03   -9.55488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82635e+04    3.76635e+05    9.47748e+05   -5.81785e+04   -7.30424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11853e+04   -5.86144e+06    1.18215e+06   -4.67929e+06   -3.89625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12811e+02   -2.11233e+02    1.40143e+01    5.34344e-06

           Step           Time
       45240000    90480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14871e+04    5.97249e+04    4.11694e+04    3.66582e+03   -9.61297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84000e+04    3.76903e+05    9.50221e+05   -5.81646e+04   -7.30908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09249e+04   -5.86436e+06    1.18221e+06   -4.68215e+06   -3.89609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12828e+02   -2.11132e+02    3.19903e+01    5.40980e-06

           Step           Time
       45245000    90490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13956e+04    5.93781e+04    4.09410e+04    3.73028e+03   -9.64698e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83843e+04    3.77903e+05    9.48813e+05   -5.80892e+04   -7.30930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13664e+04   -5.86513e+06    1.18289e+06   -4.68224e+06   -3.89606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13006e+02   -2.10585e+02   -2.92538e+01    5.40848e-06

           Step           Time
       45250000    90500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15981e+04    6.02062e+04    4.12527e+04    3.62785e+03   -9.65921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83197e+04    3.76371e+05    9.45203e+05   -5.81010e+04   -7.29494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11925e+04   -5.85493e+06    1.18178e+06   -4.67316e+06   -3.89596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12713e+02   -2.10671e+02   -3.55790e+00    5.40190e-06

           Step           Time
       45255000    90510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17569e+04    6.07890e+04    4.10509e+04    3.70631e+03   -9.85737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81866e+04    3.77748e+05    9.44746e+05   -5.82078e+04   -7.30002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07547e+04   -5.85934e+06    1.18219e+06   -4.67715e+06   -3.89574e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12822e+02   -2.11445e+02   -8.14385e+00    5.50628e-06

           Step           Time
       45260000    90520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17951e+04    6.00858e+04    4.13501e+04    3.77600e+03   -9.46879e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81966e+04    3.76687e+05    9.47416e+05   -5.81314e+04   -7.30247e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12577e+04   -5.85950e+06    1.18231e+06   -4.67719e+06   -3.89583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12855e+02   -2.10891e+02    1.55949e+00    5.45911e-06

           Step           Time
       45265000    90530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15891e+04    5.98971e+04    4.12367e+04    3.82575e+03   -9.59247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81208e+04    3.77019e+05    9.41975e+05   -5.80566e+04   -7.29344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12144e+04   -5.85621e+06    1.18256e+06   -4.67365e+06   -3.89573e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12920e+02   -2.10349e+02   -5.72650e+01    5.42339e-06

           Step           Time
       45270000    90540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17295e+04    6.02765e+04    4.14447e+04    3.68982e+03   -9.55434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81116e+04    3.76499e+05    9.50231e+05   -5.81090e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11990e+04   -5.85803e+06    1.18460e+06   -4.67343e+06   -3.89571e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13460e+02   -2.10728e+02    1.89476e+01    5.38271e-06

           Step           Time
       45275000    90550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14731e+04    6.03022e+04    4.10648e+04    3.73699e+03   -9.51726e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80215e+04    3.77994e+05    9.43113e+05   -5.81121e+04   -7.29768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13350e+04   -5.85827e+06    1.18346e+06   -4.67481e+06   -3.89553e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13157e+02   -2.10751e+02   -5.07346e+01    5.45622e-06

           Step           Time
       45280000    90560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16867e+04    6.00883e+04    4.09985e+04    3.71730e+03   -9.50641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83054e+04    3.77350e+05    9.52237e+05   -5.81821e+04   -7.30883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12421e+04   -5.86089e+06    1.18219e+06   -4.67870e+06   -3.89548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12823e+02   -2.11258e+02    6.52870e+01    5.44911e-06

           Step           Time
       45285000    90570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14381e+04    6.01749e+04    4.16028e+04    3.84050e+03   -9.67392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81408e+04    3.77417e+05    9.54202e+05   -5.81302e+04   -7.31187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11595e+04   -5.86170e+06    1.18510e+06   -4.67660e+06   -3.89545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13592e+02   -2.10882e+02    8.18106e+01    5.42093e-06

           Step           Time
       45290000    90580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14249e+04    5.94552e+04    4.09612e+04    3.61493e+03   -9.65203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81998e+04    3.78435e+05    9.47817e+05   -5.81581e+04   -7.30918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08179e+04   -5.86626e+06    1.18105e+06   -4.68522e+06   -3.89538e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12520e+02   -2.11085e+02   -3.84919e+01    5.37071e-06

Writing checkpoint, step 45292700 at Thu Sep 12 20:35:34 2024


           Step           Time
       45295000    90590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19595e+04    6.03389e+04    4.10388e+04    3.59442e+03   -9.51577e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82218e+04    3.77493e+05    9.46313e+05   -5.81247e+04   -7.30316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09308e+04   -5.86091e+06    1.18311e+06   -4.67780e+06   -3.89523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13066e+02   -2.10843e+02   -4.13900e+01    5.44919e-06

           Step           Time
       45300000    90600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18025e+04    5.99874e+04    4.11755e+04    3.55744e+03   -9.67835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80888e+04    3.78271e+05    9.49558e+05   -5.81182e+04   -7.31126e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09985e+04   -5.86562e+06    1.18391e+06   -4.68171e+06   -3.89511e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13276e+02   -2.10795e+02   -1.37904e+01    5.38760e-06

           Step           Time
       45305000    90610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16015e+04    6.01601e+04    4.12606e+04    3.81181e+03   -9.80743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81330e+04    3.78200e+05    9.42791e+05   -5.81132e+04   -7.29553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10425e+04   -5.85645e+06    1.18213e+06   -4.67432e+06   -3.89512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.10759e+02   -8.26653e+01    5.46391e-06

           Step           Time
       45310000    90620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18336e+04    5.97028e+04    4.11422e+04    3.65758e+03   -9.70012e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82537e+04    3.77150e+05    9.50460e+05   -5.81221e+04   -7.30748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08820e+04   -5.86222e+06    1.18318e+06   -4.67905e+06   -3.89495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.10823e+02   -4.13190e+00    5.41606e-06

           Step           Time
       45315000    90630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14412e+04    5.99854e+04    4.11219e+04    3.62561e+03   -9.53226e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83298e+04    3.77731e+05    9.49426e+05   -5.81425e+04   -7.30535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07614e+04   -5.86060e+06    1.18557e+06   -4.67503e+06   -3.89496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13717e+02   -2.10971e+02    6.52710e+01    5.52410e-06

           Step           Time
       45320000    90640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12756e+04    6.02318e+04    4.11371e+04    3.74184e+03   -9.61057e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83580e+04    3.77475e+05    9.43794e+05   -5.81861e+04   -7.29704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11978e+04   -5.85762e+06    1.18170e+06   -4.67592e+06   -3.89477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12693e+02   -2.11287e+02   -1.68711e+01    5.35120e-06

           Step           Time
       45325000    90650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18832e+04    5.97248e+04    4.12915e+04    3.61230e+03   -9.78299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81988e+04    3.78074e+05    9.47083e+05   -5.81173e+04   -7.30443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11472e+04   -5.86132e+06    1.18340e+06   -4.67792e+06   -3.89477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.10789e+02   -2.39019e+01    5.39179e-06

           Step           Time
       45330000    90660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18430e+04    6.04719e+04    4.14822e+04    3.69403e+03   -9.87032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83128e+04    3.77409e+05    9.50820e+05   -5.81881e+04   -7.31012e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10546e+04   -5.86309e+06    1.18283e+06   -4.68026e+06   -3.89456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12992e+02   -2.11302e+02    2.31348e+01    5.39988e-06

           Step           Time
       45335000    90670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21368e+04    6.03250e+04    4.10479e+04    3.64385e+03   -9.70951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82310e+04    3.77192e+05    9.48368e+05   -5.81562e+04   -7.30955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10568e+04   -5.86541e+06    1.18643e+06   -4.67899e+06   -3.89456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13944e+02   -2.11071e+02   -2.74559e+01    5.36289e-06

           Step           Time
       45340000    90680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17552e+04    5.93337e+04    4.12168e+04    3.75776e+03   -9.55127e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82850e+04    3.77278e+05    9.45690e+05   -5.82319e+04   -7.30857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10416e+04   -5.86800e+06    1.18286e+06   -4.68513e+06   -3.89454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13001e+02   -2.11620e+02   -3.01665e+01    5.36945e-06

           Step           Time
       45345000    90690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11113e+04    6.07449e+04    4.12497e+04    3.52875e+03   -9.67683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84933e+04    3.78301e+05    9.49493e+05   -5.81969e+04   -7.30883e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11139e+04   -5.86267e+06    1.18062e+06   -4.68205e+06   -3.89440e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12408e+02   -2.11366e+02    4.78851e+01    5.39027e-06

           Step           Time
       45350000    90700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19631e+04    6.01253e+04    4.11999e+04    3.75306e+03   -9.67667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82571e+04    3.78001e+05    9.46595e+05   -5.81192e+04   -7.30260e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14792e+04   -5.85902e+06    1.18508e+06   -4.67394e+06   -3.89428e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13587e+02   -2.10803e+02   -6.46793e-01    5.40400e-06

           Step           Time
       45355000    90710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14672e+04    6.03331e+04    4.10599e+04    3.63673e+03   -9.79379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83999e+04    3.78039e+05    9.50087e+05   -5.82726e+04   -7.31595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09866e+04   -5.87001e+06    1.18296e+06   -4.68704e+06   -3.89421e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13027e+02   -2.11915e+02    6.48536e+00    5.33074e-06

           Step           Time
       45360000    90720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17678e+04    6.00117e+04    4.12060e+04    3.72342e+03   -9.58747e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82343e+04    3.78255e+05    9.51165e+05   -5.81915e+04   -7.30750e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09114e+04   -5.86001e+06    1.18623e+06   -4.67378e+06   -3.89411e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13892e+02   -2.11326e+02    7.14902e+01    5.38601e-06

           Step           Time
       45365000    90730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19045e+04    5.98204e+04    4.12025e+04    3.72796e+03   -9.71291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81498e+04    3.78360e+05    9.49456e+05   -5.81478e+04   -7.30733e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16196e+04   -5.86095e+06    1.18314e+06   -4.67782e+06   -3.89401e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13073e+02   -2.11010e+02    2.30241e+01    5.36871e-06

           Step           Time
       45370000    90740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15792e+04    6.01715e+04    4.15348e+04    3.64343e+03   -9.73595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78194e+04    3.77880e+05    9.49492e+05   -5.81102e+04   -7.30681e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11008e+04   -5.86143e+06    1.18768e+06   -4.67375e+06   -3.89395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14276e+02   -2.10738e+02   -5.28673e+00    5.36339e-06

           Step           Time
       45375000    90750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16666e+04    5.95540e+04    4.10558e+04    3.64505e+03   -9.64386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84378e+04    3.78548e+05    9.47554e+05   -5.81376e+04   -7.30387e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10678e+04   -5.86012e+06    1.18321e+06   -4.67691e+06   -3.89385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.10936e+02    3.35452e+01    5.30522e-06

           Step           Time
       45380000    90760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19574e+04    5.97504e+04    4.10883e+04    3.78382e+03   -9.54601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84779e+04    3.78267e+05    9.48494e+05   -5.81596e+04   -7.30172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08933e+04   -5.85671e+06    1.18018e+06   -4.67653e+06   -3.89372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12291e+02   -2.11095e+02    2.29807e+01    5.39480e-06

           Step           Time
       45385000    90770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17972e+04    5.99066e+04    4.12459e+04    3.71596e+03   -9.72970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85278e+04    3.78277e+05    9.53077e+05   -5.81545e+04   -7.30976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09539e+04   -5.86014e+06    1.18181e+06   -4.67833e+06   -3.89359e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12721e+02   -2.11058e+02    9.54461e+01    5.33360e-06

           Step           Time
       45390000    90780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17319e+04    6.03583e+04    4.10989e+04    3.64927e+03   -9.47050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83816e+04    3.78188e+05    9.44951e+05   -5.81527e+04   -7.30377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09607e+04   -5.86207e+06    1.19039e+06   -4.67168e+06   -3.89356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14993e+02   -2.11046e+02   -6.53961e-01    5.38061e-06

           Step           Time
       45395000    90790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19252e+04    5.94502e+04    4.11665e+04    3.62743e+03   -9.65481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81883e+04    3.77157e+05    9.44377e+05   -5.80906e+04   -7.29955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09151e+04   -5.86049e+06    1.17944e+06   -4.68106e+06   -3.89341e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12094e+02   -2.10595e+02   -7.33940e+01    5.27886e-06

           Step           Time
       45400000    90800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17585e+04    5.96955e+04    4.10343e+04    3.73012e+03   -9.69588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82848e+04    3.78204e+05    9.49669e+05   -5.81982e+04   -7.30852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09665e+04   -5.86307e+06    1.18346e+06   -4.67961e+06   -3.89335e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13160e+02   -2.11375e+02    5.41640e+00    5.37557e-06

           Step           Time
       45405000    90810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17578e+04    5.97871e+04    4.14489e+04    3.71908e+03   -9.57044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79446e+04    3.78076e+05    9.47806e+05   -5.81219e+04   -7.30370e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13671e+04   -5.85948e+06    1.18195e+06   -4.67753e+06   -3.89331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12759e+02   -2.10822e+02   -1.56936e+01    5.36459e-06

           Step           Time
       45410000    90820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16881e+04    5.99568e+04    4.10586e+04    3.62292e+03   -9.62244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81078e+04    3.77557e+05    9.46969e+05   -5.81049e+04   -7.30106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08951e+04   -5.85893e+06    1.18395e+06   -4.67498e+06   -3.89326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13289e+02   -2.10699e+02   -5.70488e+01    5.36685e-06

           Step           Time
       45415000    90830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19356e+04    6.05288e+04    4.13875e+04    3.81796e+03   -9.53165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80128e+04    3.77588e+05    9.53775e+05   -5.81441e+04   -7.31155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08105e+04   -5.86137e+06    1.18332e+06   -4.67806e+06   -3.89297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.10983e+02    5.89555e+01    5.32108e-06

           Step           Time
       45420000    90840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18645e+04    6.00384e+04    4.10061e+04    3.74607e+03   -9.87071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82638e+04    3.77293e+05    9.52665e+05   -5.82505e+04   -7.31240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11065e+04   -5.86453e+06    1.18338e+06   -4.68115e+06   -3.89298e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13138e+02   -2.11755e+02    7.57068e+01    5.26969e-06

           Step           Time
       45425000    90850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17402e+04    5.91944e+04    4.08630e+04    3.65019e+03   -9.60264e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84895e+04    3.77304e+05    9.49851e+05   -5.81954e+04   -7.31117e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11731e+04   -5.86670e+06    1.18264e+06   -4.68406e+06   -3.89290e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.11355e+02    3.73147e+01    5.35754e-06

           Step           Time
       45430000    90860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17951e+04    6.00144e+04    4.08480e+04    3.67363e+03   -9.63998e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81632e+04    3.78169e+05    9.45908e+05   -5.80960e+04   -7.30139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13966e+04   -5.85916e+06    1.18363e+06   -4.67553e+06   -3.89282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.10634e+02   -3.75390e+01    5.39012e-06

           Step           Time
       45435000    90870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18798e+04    5.99655e+04    4.10855e+04    3.60364e+03   -9.78149e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80150e+04    3.78219e+05    9.46342e+05   -5.81718e+04   -7.30398e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12555e+04   -5.86157e+06    1.18412e+06   -4.67745e+06   -3.89269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13332e+02   -2.11184e+02   -3.41303e+01    5.31739e-06

           Step           Time
       45440000    90880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16446e+04    6.00055e+04    4.11640e+04    3.72554e+03   -9.67395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82762e+04    3.77724e+05    9.46126e+05   -5.81030e+04   -7.30090e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12067e+04   -5.85880e+06    1.18588e+06   -4.67292e+06   -3.89262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13798e+02   -2.10685e+02   -4.46122e+01    5.39065e-06

           Step           Time
       45445000    90890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15043e+04    5.99688e+04    4.08973e+04    3.73210e+03   -9.57385e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83956e+04    3.77454e+05    9.48600e+05   -5.81059e+04   -7.30804e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09401e+04   -5.86423e+06    1.18333e+06   -4.68090e+06   -3.89250e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13125e+02   -2.10706e+02    4.53579e+00    5.50317e-06

           Step           Time
       45450000    90900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16382e+04    5.95482e+04    4.10810e+04    3.62796e+03   -9.62746e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83344e+04    3.77271e+05    9.46942e+05   -5.81425e+04   -7.30259e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11981e+04   -5.86072e+06    1.18229e+06   -4.67843e+06   -3.89249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12849e+02   -2.10971e+02    1.06277e+01    5.34117e-06

           Step           Time
       45455000    90910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20201e+04    5.98055e+04    4.09126e+04    3.70500e+03   -9.53072e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81529e+04    3.77098e+05    9.52411e+05   -5.82244e+04   -7.31202e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06612e+04   -5.86500e+06    1.18237e+06   -4.68263e+06   -3.89230e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.11565e+02    5.02295e+01    5.41405e-06

           Step           Time
       45460000    90920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12912e+04    6.11801e+04    4.07610e+04    3.50410e+03   -9.42172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82430e+04    3.76755e+05    9.47891e+05   -5.81601e+04   -7.30542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11156e+04   -5.86226e+06    1.18254e+06   -4.67972e+06   -3.89218e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.11099e+02   -2.47699e+00    5.34180e-06

Writing checkpoint, step 45461300 at Thu Sep 12 20:50:34 2024


           Step           Time
       45465000    90930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20416e+04    5.98364e+04    4.08833e+04    3.69760e+03   -9.67123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82484e+04    3.77359e+05    9.45042e+05   -5.81595e+04   -7.29778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08556e+04   -5.85765e+06    1.18527e+06   -4.67237e+06   -3.89215e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13639e+02   -2.11094e+02   -2.46284e-01    5.41496e-06

           Step           Time
       45470000    90940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15590e+04    6.01002e+04    4.11242e+04    3.83386e+03   -9.64991e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84046e+04    3.77208e+05    9.49043e+05   -5.82284e+04   -7.30626e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11411e+04   -5.86172e+06    1.18107e+06   -4.68066e+06   -3.89199e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12525e+02   -2.11594e+02    5.00202e+01    5.41344e-06

           Step           Time
       45475000    90950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13617e+04    5.97344e+04    4.10302e+04    3.64146e+03   -9.56302e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83879e+04    3.76906e+05    9.49356e+05   -5.81798e+04   -7.30911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10737e+04   -5.86536e+06    1.18272e+06   -4.68264e+06   -3.89197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12964e+02   -2.11242e+02    2.14771e+01    5.33448e-06

           Step           Time
       45480000    90960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21082e+04    6.00980e+04    4.10848e+04    3.79669e+03   -9.53187e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82278e+04    3.77032e+05    9.45837e+05   -5.81612e+04   -7.29995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10145e+04   -5.85844e+06    1.18333e+06   -4.67512e+06   -3.89182e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13123e+02   -2.11107e+02   -1.79690e+01    5.33143e-06

           Step           Time
       45485000    90970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19702e+04    5.99594e+04    4.11824e+04    3.79430e+03   -9.71625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82929e+04    3.77582e+05    9.49258e+05   -5.81718e+04   -7.30460e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10356e+04   -5.85942e+06    1.18377e+06   -4.67564e+06   -3.89174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13241e+02   -2.11184e+02    3.45343e+01    5.38043e-06

           Step           Time
       45490000    90980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16477e+04    6.01604e+04    4.11208e+04    3.62842e+03   -9.61182e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82078e+04    3.77423e+05    9.52029e+05   -5.81718e+04   -7.31289e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13898e+04   -5.86507e+06    1.18225e+06   -4.68282e+06   -3.89170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12839e+02   -2.11184e+02    4.15533e+01    5.32573e-06

           Step           Time
       45495000    90990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18920e+04    5.97577e+04    4.12852e+04    3.59780e+03   -9.63647e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83272e+04    3.76915e+05    9.51464e+05   -5.81473e+04   -7.30873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09093e+04   -5.86236e+06    1.18267e+06   -4.67970e+06   -3.89166e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12948e+02   -2.11006e+02    4.28312e+00    5.43514e-06

           Step           Time
       45500000    91000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20837e+04    6.02219e+04    4.07337e+04    3.64890e+03   -9.30660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81047e+04    3.77756e+05    9.48133e+05   -5.81570e+04   -7.30727e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11925e+04   -5.86286e+06    1.18137e+06   -4.68149e+06   -3.89147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12606e+02   -2.11076e+02   -8.40039e+00    5.31581e-06

           Step           Time
       45505000    91010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18598e+04    6.01472e+04    4.07246e+04    3.66997e+03   -9.30077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83227e+04    3.76615e+05    9.47613e+05   -5.81565e+04   -7.29912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11429e+04   -5.85648e+06    1.18393e+06   -4.67256e+06   -3.89151e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13282e+02   -2.11073e+02    2.44660e+01    5.37945e-06

           Step           Time
       45510000    91020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14704e+04    6.02579e+04    4.16221e+04    3.69270e+03   -9.40721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80588e+04    3.77451e+05    9.48988e+05   -5.82240e+04   -7.30776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08967e+04   -5.86295e+06    1.18538e+06   -4.67757e+06   -3.89145e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13667e+02   -2.11563e+02    4.19637e+01    5.29867e-06

           Step           Time
       45515000    91030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18215e+04    5.95445e+04    4.09574e+04    3.69566e+03   -9.41564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84173e+04    3.77357e+05    9.44355e+05   -5.80744e+04   -7.30216e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10602e+04   -5.86244e+06    1.18010e+06   -4.68234e+06   -3.89127e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12268e+02   -2.10478e+02   -8.30936e+01    5.38037e-06

           Step           Time
       45520000    91040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13521e+04    6.04666e+04    4.07380e+04    3.61122e+03   -9.38483e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83043e+04    3.77593e+05    9.48788e+05   -5.81622e+04   -7.31036e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11516e+04   -5.86591e+06    1.18372e+06   -4.68219e+06   -3.89119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13226e+02   -2.11114e+02    4.80135e+00    5.42584e-06

           Step           Time
       45525000    91050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16719e+04    5.96624e+04    4.10820e+04    3.67959e+03   -9.61817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81414e+04    3.76560e+05    9.48864e+05   -5.81916e+04   -7.30576e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08997e+04   -5.86301e+06    1.18048e+06   -4.68252e+06   -3.89115e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12371e+02   -2.11327e+02    2.13216e+01    5.39094e-06

           Step           Time
       45530000    91060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14969e+04    6.06551e+04    4.08908e+04    3.59971e+03   -9.62101e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83765e+04    3.77254e+05    9.48696e+05   -5.80757e+04   -7.30245e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10531e+04   -5.85813e+06    1.18185e+06   -4.67627e+06   -3.89101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12733e+02   -2.10487e+02    2.50185e+01    5.52671e-06

           Step           Time
       45535000    91070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13567e+04    5.98035e+04    4.10944e+04    3.60305e+03   -9.57044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83586e+04    3.77935e+05    9.47426e+05   -5.81750e+04   -7.30488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11036e+04   -5.86195e+06    1.18003e+06   -4.68191e+06   -3.89094e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12252e+02   -2.11207e+02    1.03751e+01    5.37471e-06

           Step           Time
       45540000    91080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17385e+04    6.07023e+04    4.08800e+04    3.67894e+03   -9.55673e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82252e+04    3.78625e+05    9.50789e+05   -5.80644e+04   -7.30854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09953e+04   -5.86052e+06    1.18456e+06   -4.67596e+06   -3.89083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13450e+02   -2.10406e+02    1.47598e+01    5.36529e-06

           Step           Time
       45545000    91090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22276e+04    6.01657e+04    4.09908e+04    3.79372e+03   -9.70498e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81495e+04    3.77345e+05    9.48422e+05   -5.81335e+04   -7.30488e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12120e+04   -5.86041e+06    1.18320e+06   -4.67722e+06   -3.89076e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13089e+02   -2.10906e+02   -3.10138e+01    5.52563e-06

           Step           Time
       45550000    91100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16102e+04    6.03322e+04    4.10338e+04    3.63577e+03   -9.49347e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82857e+04    3.76983e+05    9.52020e+05   -5.80426e+04   -7.30884e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13107e+04   -5.86116e+06    1.18195e+06   -4.67921e+06   -3.89064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.10248e+02    1.61198e+01    5.36255e-06

           Step           Time
       45555000    91110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16302e+04    5.99343e+04    4.11207e+04    3.73842e+03   -9.70916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81695e+04    3.77042e+05    9.49692e+05   -5.81920e+04   -7.31011e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09972e+04   -5.86568e+06    1.18242e+06   -4.68327e+06   -3.89064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12882e+02   -2.11330e+02    2.49319e+01    5.44885e-06

           Step           Time
       45560000    91120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15679e+04    6.00822e+04    4.10195e+04    3.72145e+03   -9.70308e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82585e+04    3.77433e+05    9.46924e+05   -5.80502e+04   -7.30410e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10089e+04   -5.86183e+06    1.18521e+06   -4.67662e+06   -3.89051e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13622e+02   -2.10303e+02   -3.08618e+01    5.39951e-06

           Step           Time
       45565000    91130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15167e+04    6.01046e+04    4.09665e+04    3.78568e+03   -9.61714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83102e+04    3.77422e+05    9.46456e+05   -5.81867e+04   -7.30246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08462e+04   -5.86086e+06    1.18569e+06   -4.67517e+06   -3.89050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13747e+02   -2.11292e+02    1.38009e+00    5.42613e-06

           Step           Time
       45570000    91140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17634e+04    5.95441e+04    4.09713e+04    3.55361e+03   -9.56558e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82401e+04    3.78210e+05    9.47191e+05   -5.81842e+04   -7.30616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09025e+04   -5.86353e+06    1.18393e+06   -4.67960e+06   -3.89034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.11274e+02    4.03870e+00    5.44570e-06

           Step           Time
       45575000    91150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17931e+04    5.95375e+04    4.11554e+04    3.70931e+03   -9.73222e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84622e+04    3.78148e+05    9.48733e+05   -5.81505e+04   -7.30890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13006e+04   -5.86394e+06    1.18111e+06   -4.68283e+06   -3.89019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12537e+02   -2.11029e+02   -1.35429e+01    5.38554e-06

           Step           Time
       45580000    91160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16309e+04    5.96955e+04    4.09415e+04    3.62549e+03   -9.58886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81132e+04    3.78023e+05    9.47571e+05   -5.81562e+04   -7.30351e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14214e+04   -5.86024e+06    1.18336e+06   -4.67687e+06   -3.89012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13133e+02   -2.11071e+02   -5.99762e+00    5.38230e-06

           Step           Time
       45585000    91170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17253e+04    6.03070e+04    4.12467e+04    3.72435e+03   -9.66002e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84173e+04    3.78315e+05    9.49265e+05   -5.80908e+04   -7.30302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10039e+04   -5.85677e+06    1.18254e+06   -4.67423e+06   -3.88994e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12915e+02   -2.10596e+02    3.66946e+01    5.35529e-06

           Step           Time
       45590000    91180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11318e+04    6.06108e+04    4.11170e+04    3.71373e+03   -9.68815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81755e+04    3.77178e+05    9.44854e+05   -5.80869e+04   -7.30333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11740e+04   -5.86315e+06    1.18375e+06   -4.67939e+06   -3.88997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13236e+02   -2.10569e+02   -2.54576e+01    5.42200e-06

           Step           Time
       45595000    91190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18203e+04    5.94762e+04    4.12763e+04    3.75895e+03   -9.72751e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82146e+04    3.77835e+05    9.47721e+05   -5.80903e+04   -7.30475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13242e+04   -5.86114e+06    1.18321e+06   -4.67792e+06   -3.88985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.10594e+02   -3.73431e+01    5.47016e-06

           Step           Time
       45600000    91200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15048e+04    5.99548e+04    4.11751e+04    3.74069e+03   -9.85838e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81388e+04    3.77849e+05    9.45646e+05   -5.81049e+04   -7.29970e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10652e+04   -5.85859e+06    1.18323e+06   -4.67536e+06   -3.88982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13098e+02   -2.10699e+02   -8.26213e-02    5.41379e-06

           Step           Time
       45605000    91210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14088e+04    5.92741e+04    4.12969e+04    3.81694e+03   -9.49960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82223e+04    3.78377e+05    9.49233e+05   -5.81569e+04   -7.30726e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11953e+04   -5.86209e+06    1.18397e+06   -4.67813e+06   -3.88971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13292e+02   -2.11076e+02    5.03709e+01    5.46963e-06

           Step           Time
       45610000    91220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17913e+04    6.00427e+04    4.12192e+04    3.60174e+03   -9.68932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81978e+04    3.77087e+05    9.49721e+05   -5.81599e+04   -7.30819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10876e+04   -5.86329e+06    1.18282e+06   -4.68047e+06   -3.88959e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12990e+02   -2.11098e+02   -7.86241e+00    5.31453e-06

           Step           Time
       45615000    91230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17181e+04    6.04231e+04    4.14409e+04    3.76543e+03   -9.66518e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82051e+04    3.77834e+05    9.48066e+05   -5.82022e+04   -7.30266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10491e+04   -5.85802e+06    1.18428e+06   -4.67374e+06   -3.88953e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13375e+02   -2.11404e+02    3.52946e+01    5.36908e-06

           Step           Time
       45620000    91240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19038e+04    6.00493e+04    4.12172e+04    3.73609e+03   -9.55186e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80924e+04    3.77937e+05    9.47554e+05   -5.80787e+04   -7.30208e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13871e+04   -5.85784e+06    1.18075e+06   -4.67708e+06   -3.88942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12442e+02   -2.10509e+02   -4.82409e+01    5.41195e-06

           Step           Time
       45625000    91250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17738e+04    6.06534e+04    4.10019e+04    3.60624e+03   -9.71155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82936e+04    3.77263e+05    9.45877e+05   -5.81787e+04   -7.30404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09512e+04   -5.86251e+06    1.18346e+06   -4.67904e+06   -3.88930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13159e+02   -2.11234e+02   -2.35668e+01    5.44475e-06

Writing checkpoint, step 45629800 at Thu Sep 12 21:05:33 2024


           Step           Time
       45630000    91260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16192e+04    5.98754e+04    4.09940e+04    3.72241e+03   -9.50526e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81936e+04    3.78256e+05    9.46343e+05   -5.81620e+04   -7.30158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09948e+04   -5.85924e+06    1.18369e+06   -4.67555e+06   -3.88931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13220e+02   -2.11113e+02    1.88398e+01    5.48591e-06

           Step           Time
       45635000    91270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15684e+04    6.01613e+04    4.13399e+04    3.53609e+03   -9.58164e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79596e+04    3.78442e+05    9.47214e+05   -5.82437e+04   -7.30818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09803e+04   -5.86480e+06    1.18442e+06   -4.68038e+06   -3.88921e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13413e+02   -2.11705e+02   -7.64311e+00    5.31641e-06

           Step           Time
       45640000    91280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14421e+04    5.91487e+04    4.10497e+04    3.76671e+03   -9.28662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81392e+04    3.77880e+05    9.47683e+05   -5.81150e+04   -7.30450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11909e+04   -5.86160e+06    1.18442e+06   -4.67718e+06   -3.88915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13413e+02   -2.10772e+02    3.14053e+00    5.38216e-06

           Step           Time
       45645000    91290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13459e+04    6.09939e+04    4.11079e+04    3.68188e+03   -9.47336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82693e+04    3.78636e+05    9.53206e+05   -5.81894e+04   -7.31313e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08305e+04   -5.86273e+06    1.18440e+06   -4.67833e+06   -3.88891e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13407e+02   -2.11311e+02    8.54695e+01    5.44048e-06

           Step           Time
       45650000    91300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16214e+04    6.01056e+04    4.10194e+04    3.62365e+03   -9.49743e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80926e+04    3.76977e+05    9.47655e+05   -5.81246e+04   -7.30561e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11806e+04   -5.86295e+06    1.18331e+06   -4.67965e+06   -3.88889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13118e+02   -2.10842e+02   -3.03589e+01    5.41873e-06

           Step           Time
       45655000    91310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15142e+04    5.94475e+04    4.15080e+04    3.59521e+03   -9.68135e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80770e+04    3.77750e+05    9.44894e+05   -5.81455e+04   -7.30858e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11888e+04   -5.86843e+06    1.18061e+06   -4.68782e+06   -3.88884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12405e+02   -2.10993e+02   -9.22613e+01    5.39912e-06

           Step           Time
       45660000    91320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13903e+04    6.01070e+04    4.12046e+04    3.71668e+03   -9.58049e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80587e+04    3.77508e+05    9.46735e+05   -5.81282e+04   -7.30518e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13351e+04   -5.86283e+06    1.17937e+06   -4.68347e+06   -3.88865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12075e+02   -2.10868e+02   -4.40146e+01    5.36770e-06

           Step           Time
       45665000    91330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19536e+04    6.04039e+04    4.11782e+04    3.63978e+03   -9.48883e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79640e+04    3.77803e+05    9.45823e+05   -5.81032e+04   -7.29819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09384e+04   -5.85608e+06    1.18504e+06   -4.67104e+06   -3.88861e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13577e+02   -2.10686e+02   -2.93296e+01    5.45625e-06

           Step           Time
       45670000    91340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16348e+04    6.01201e+04    4.13934e+04    3.69217e+03   -9.51721e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80779e+04    3.77308e+05    9.47852e+05   -5.81934e+04   -7.30665e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08760e+04   -5.86341e+06    1.18363e+06   -4.67978e+06   -3.88850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13203e+02   -2.11341e+02   -1.13389e+01    5.45450e-06

           Step           Time
       45675000    91350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12894e+04    6.06025e+04    4.12650e+04    3.64223e+03   -9.43501e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82934e+04    3.77777e+05    9.47562e+05   -5.81761e+04   -7.30654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10431e+04   -5.86267e+06    1.18226e+06   -4.68042e+06   -3.88844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12840e+02   -2.11215e+02    2.49340e+01    5.46003e-06

           Step           Time
       45680000    91360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22126e+04    5.96195e+04    4.11111e+04    3.72176e+03   -9.66450e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82674e+04    3.78333e+05    9.44753e+05   -5.81460e+04   -7.29887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10869e+04   -5.85758e+06    1.18071e+06   -4.67686e+06   -3.88833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12432e+02   -2.10997e+02   -1.49441e+01    5.39652e-06

           Step           Time
       45685000    91370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17411e+04    6.05271e+04    4.13631e+04    3.75893e+03   -9.48154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80691e+04    3.76938e+05    9.45506e+05   -5.82399e+04   -7.30228e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09148e+04   -5.86119e+06    1.18264e+06   -4.67855e+06   -3.88824e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.11678e+02   -1.57255e+01    5.33273e-06

           Step           Time
       45690000    91380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17860e+04    6.01144e+04    4.11846e+04    3.61943e+03   -9.65832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79793e+04    3.78505e+05    9.45978e+05   -5.81487e+04   -7.30151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08583e+04   -5.85930e+06    1.18033e+06   -4.67896e+06   -3.88819e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12330e+02   -2.11017e+02   -5.93380e+01    5.35695e-06

           Step           Time
       45695000    91390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14409e+04    5.96277e+04    4.08653e+04    3.66155e+03   -9.64615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82140e+04    3.78090e+05    9.46743e+05   -5.81769e+04   -7.30229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09150e+04   -5.86055e+06    1.18120e+06   -4.67935e+06   -3.88814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12561e+02   -2.11221e+02    4.25079e+01    5.44498e-06

           Step           Time
       45700000    91400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15909e+04    6.00784e+04    4.10799e+04    3.64226e+03   -9.60228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81507e+04    3.78213e+05    9.42737e+05   -5.80673e+04   -7.30053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10525e+04   -5.86166e+06    1.18106e+06   -4.68059e+06   -3.88808e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12525e+02   -2.10426e+02   -8.53604e+01    5.42123e-06

           Step           Time
       45705000    91410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15264e+04    6.07724e+04    4.08430e+04    3.65394e+03   -9.73964e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81177e+04    3.78840e+05    9.50598e+05   -5.81888e+04   -7.31148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11835e+04   -5.86387e+06    1.18328e+06   -4.68059e+06   -3.88786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13110e+02   -2.11307e+02    1.85211e+01    5.45692e-06

           Step           Time
       45710000    91420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16674e+04    6.00291e+04    4.13532e+04    3.86582e+03   -9.70836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80823e+04    3.77731e+05    9.41219e+05   -5.80419e+04   -7.29630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12809e+04   -5.85882e+06    1.18293e+06   -4.67589e+06   -3.88788e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13018e+02   -2.10243e+02   -1.05155e+02    5.37720e-06

           Step           Time
       45715000    91430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19979e+04    6.01904e+04    4.11397e+04    3.77996e+03   -9.64375e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80453e+04    3.78250e+05    9.46671e+05   -5.80740e+04   -7.30256e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15388e+04   -5.85866e+06    1.18642e+06   -4.67224e+06   -3.88775e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13943e+02   -2.10475e+02   -6.07766e+01    5.40344e-06

           Step           Time
       45720000    91440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22595e+04    5.99331e+04    4.09302e+04    3.54113e+03   -9.44823e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81003e+04    3.77424e+05    9.43358e+05   -5.81036e+04   -7.29714e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15364e+04   -5.85761e+06    1.18170e+06   -4.67591e+06   -3.88773e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12693e+02   -2.10689e+02   -4.91273e+01    5.39523e-06

           Step           Time
       45725000    91450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22761e+04    6.03687e+04    4.11283e+04    3.60297e+03   -9.69006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82253e+04    3.77226e+05    9.42049e+05   -5.81153e+04   -7.29732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12153e+04   -5.85904e+06    1.18306e+06   -4.67597e+06   -3.88764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13053e+02   -2.10774e+02   -7.20698e+01    5.39370e-06

           Step           Time
       45730000    91460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15955e+04    6.00559e+04    4.09562e+04    3.58044e+03   -9.73046e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81328e+04    3.78265e+05    9.54264e+05   -5.81892e+04   -7.31728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09007e+04   -5.86745e+06    1.18208e+06   -4.68536e+06   -3.88750e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12794e+02   -2.11310e+02    6.13789e+01    5.41092e-06

           Step           Time
       45735000    91470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16799e+04    6.00631e+04    4.13046e+04    3.77126e+03   -9.76662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84049e+04    3.78218e+05    9.45086e+05   -5.81281e+04   -7.30371e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09991e+04   -5.86208e+06    1.18476e+06   -4.67732e+06   -3.88741e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13501e+02   -2.10867e+02   -1.23750e+01    5.39010e-06

           Step           Time
       45740000    91480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13717e+04    5.96492e+04    4.11450e+04    3.69009e+03   -9.74471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83166e+04    3.79284e+05    9.47970e+05   -5.81561e+04   -7.30417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11101e+04   -5.85953e+06    1.18301e+06   -4.67652e+06   -3.88738e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13040e+02   -2.11070e+02    3.40223e+01    5.51254e-06

           Step           Time
       45745000    91490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17348e+04    6.06149e+04    4.10083e+04    3.72725e+03   -9.70206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81284e+04    3.77513e+05    9.46773e+05   -5.81119e+04   -7.29793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10752e+04   -5.85517e+06    1.18434e+06   -4.67083e+06   -3.88728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13392e+02   -2.10750e+02   -5.76517e+00    5.35272e-06

           Step           Time
       45750000    91500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20228e+04    6.02639e+04    4.08370e+04    3.80589e+03   -9.55856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82433e+04    3.77076e+05    9.46391e+05   -5.81180e+04   -7.30399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14693e+04   -5.86156e+06    1.18387e+06   -4.67769e+06   -3.88719e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13267e+02   -2.10794e+02   -9.99873e+00    5.47881e-06

           Step           Time
       45755000    91510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16230e+04    6.05674e+04    4.10630e+04    3.63198e+03   -9.66300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83589e+04    3.77844e+05    9.49868e+05   -5.81645e+04   -7.30279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12423e+04   -5.85642e+06    1.17814e+06   -4.67828e+06   -3.88705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11750e+02   -2.11131e+02    3.50080e+01    5.40097e-06

           Step           Time
       45760000    91520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15685e+04    6.04575e+04    4.11314e+04    3.50248e+03   -9.74228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82910e+04    3.77130e+05    9.51850e+05   -5.81762e+04   -7.31050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08013e+04   -5.86369e+06    1.18545e+06   -4.67824e+06   -3.88708e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13686e+02   -2.11216e+02    4.12439e+01    5.42011e-06

           Step           Time
       45765000    91530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15292e+04    6.00414e+04    4.12530e+04    3.66937e+03   -9.67401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85228e+04    3.77256e+05    9.49891e+05   -5.81950e+04   -7.30890e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09732e+04   -5.86363e+06    1.18435e+06   -4.67928e+06   -3.88695e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13395e+02   -2.11352e+02    5.60799e+01    5.41593e-06

           Step           Time
       45770000    91540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16082e+04    5.99999e+04    4.09429e+04    3.69941e+03   -9.20874e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82985e+04    3.77514e+05    9.52691e+05   -5.81692e+04   -7.31431e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08173e+04   -5.86612e+06    1.18262e+06   -4.68350e+06   -3.88694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12936e+02   -2.11165e+02    4.01700e+01    5.39128e-06

           Step           Time
       45775000    91550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21792e+04    6.04234e+04    4.13916e+04    3.58667e+03   -9.63740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79918e+04    3.77253e+05    9.46215e+05   -5.80694e+04   -7.29773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14788e+04   -5.85492e+06    1.18324e+06   -4.67168e+06   -3.88681e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13101e+02   -2.10442e+02   -2.73163e+01    5.40498e-06

           Step           Time
       45780000    91560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22164e+04    5.99124e+04    4.12614e+04    3.62660e+03   -9.77938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80921e+04    3.77914e+05    9.48415e+05   -5.81924e+04   -7.30406e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09917e+04   -5.85960e+06    1.18298e+06   -4.67662e+06   -3.88679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.11333e+02    1.02366e+01    5.42427e-06

           Step           Time
       45785000    91570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19234e+04    6.01281e+04    4.07972e+04    3.75353e+03   -9.54451e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84531e+04    3.78302e+05    9.47120e+05   -5.81309e+04   -7.30631e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10675e+04   -5.86244e+06    1.18044e+06   -4.68200e+06   -3.88657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12359e+02   -2.10887e+02   -2.63038e+01    5.42691e-06

           Step           Time
       45790000    91580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17934e+04    6.02557e+04    4.13965e+04    3.76050e+03   -9.56185e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81202e+04    3.77367e+05    9.47974e+05   -5.81887e+04   -7.30590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09862e+04   -5.86199e+06    1.18100e+06   -4.68099e+06   -3.88655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12508e+02   -2.11307e+02   -1.21622e+01    5.43527e-06

           Step           Time
       45795000    91590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19326e+04    5.91888e+04    4.10631e+04    3.66051e+03   -9.57535e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80371e+04    3.77604e+05    9.50271e+05   -5.81318e+04   -7.30740e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09193e+04   -5.86243e+06    1.18053e+06   -4.68190e+06   -3.88649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12383e+02   -2.10893e+02    2.64378e+01    5.48917e-06

Writing checkpoint, step 45798400 at Thu Sep 12 21:20:34 2024


           Step           Time
       45800000    91600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15498e+04    6.02191e+04    4.12207e+04    3.59487e+03   -9.65970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80621e+04    3.77063e+05    9.49857e+05   -5.82014e+04   -7.30717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10830e+04   -5.86238e+06    1.18378e+06   -4.67860e+06   -3.88639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13244e+02   -2.11398e+02    4.65197e+01    5.35959e-06

           Step           Time
       45805000    91610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16822e+04    6.04594e+04    4.10366e+04    3.81749e+03   -9.47329e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81165e+04    3.78275e+05    9.49214e+05   -5.82309e+04   -7.30701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14149e+04   -5.86070e+06    1.18515e+06   -4.67555e+06   -3.88626e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13605e+02   -2.11613e+02    1.31305e+01    5.42040e-06

           Step           Time
       45810000    91620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19578e+04    6.02465e+04    4.11825e+04    3.67616e+03   -9.58976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83933e+04    3.77681e+05    9.50215e+05   -5.81221e+04   -7.30905e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11701e+04   -5.86224e+06    1.18524e+06   -4.67700e+06   -3.88620e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13629e+02   -2.10824e+02    4.46181e+00    5.58851e-06

           Step           Time
       45815000    91630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19916e+04    6.02203e+04    4.13392e+04    3.65389e+03   -9.47641e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81838e+04    3.77444e+05    9.47054e+05   -5.81501e+04   -7.30354e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11662e+04   -5.86011e+06    1.17929e+06   -4.68082e+06   -3.88602e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12056e+02   -2.11027e+02   -2.94779e+01    5.43063e-06

           Step           Time
       45820000    91640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13347e+04    6.00521e+04    4.09359e+04    3.61931e+03   -9.45831e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83120e+04    3.78224e+05    9.42662e+05   -5.81127e+04   -7.29728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12606e+04   -5.85846e+06    1.18309e+06   -4.67536e+06   -3.88601e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.10755e+02   -3.87811e+01    5.39366e-06

           Step           Time
       45825000    91650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16327e+04    6.01425e+04    4.09662e+04    3.55988e+03   -9.60825e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82290e+04    3.78001e+05    9.47504e+05   -5.81492e+04   -7.30423e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13873e+04   -5.86057e+06    1.18457e+06   -4.67599e+06   -3.88594e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13453e+02   -2.11020e+02    1.75771e+01    5.34835e-06

           Step           Time
       45830000    91660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17186e+04    5.93575e+04    4.11036e+04    3.76455e+03   -9.82770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84571e+04    3.78127e+05    9.43344e+05   -5.81338e+04   -7.30187e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07970e+04   -5.86316e+06    1.18075e+06   -4.68241e+06   -3.88583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12440e+02   -2.10909e+02   -3.29343e+01    5.36502e-06

           Step           Time
       45835000    91670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17304e+04    5.94661e+04    4.11688e+04    3.65685e+03   -9.55427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81433e+04    3.77844e+05    9.51058e+05   -5.81706e+04   -7.31143e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13356e+04   -5.86475e+06    1.18286e+06   -4.68189e+06   -3.88575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12999e+02   -2.11175e+02    1.98199e+01    5.31638e-06

           Step           Time
       45840000    91680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16522e+04    5.94413e+04    4.10573e+04    3.64113e+03   -9.54119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81604e+04    3.77737e+05    9.47455e+05   -5.80999e+04   -7.30755e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09335e+04   -5.86511e+06    1.18461e+06   -4.68051e+06   -3.88576e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13462e+02   -2.10663e+02   -4.49468e+01    5.39706e-06

           Step           Time
       45845000    91690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14546e+04    6.09547e+04    4.13537e+04    3.86088e+03   -9.69155e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83341e+04    3.78483e+05    9.42890e+05   -5.81255e+04   -7.29847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09492e+04   -5.85801e+06    1.18611e+06   -4.67190e+06   -3.88552e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13859e+02   -2.10848e+02   -2.89224e+01    5.48804e-06

           Step           Time
       45850000    91700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16789e+04    6.00165e+04    4.14331e+04    3.70228e+03   -9.56828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82142e+04    3.78753e+05    9.46092e+05   -5.81257e+04   -7.30230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07322e+04   -5.85937e+06    1.18222e+06   -4.67715e+06   -3.88545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12831e+02   -2.10850e+02   -5.15695e+01    5.41433e-06

           Step           Time
       45855000    91710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14268e+04    5.97411e+04    4.12997e+04    3.72063e+03   -9.61205e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83950e+04    3.79303e+05    9.47770e+05   -5.81730e+04   -7.30886e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10719e+04   -5.86391e+06    1.18101e+06   -4.68290e+06   -3.88528e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.11193e+02   -8.20766e+00    5.41868e-06

           Step           Time
       45860000    91720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20251e+04    6.06007e+04    4.10762e+04    3.56898e+03   -9.41805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80215e+04    3.77432e+05    9.45320e+05   -5.81322e+04   -7.29857e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11334e+04   -5.85694e+06    1.18373e+06   -4.67321e+06   -3.88515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13229e+02   -2.10897e+02   -1.20808e+01    5.39217e-06

           Step           Time
       45865000    91730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12837e+04    6.05975e+04    4.06163e+04    3.44137e+03   -9.58232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82380e+04    3.78570e+05    9.43890e+05   -5.81125e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07333e+04   -5.86293e+06    1.18050e+06   -4.68243e+06   -3.88504e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12375e+02   -2.10754e+02   -4.43506e+01    5.34513e-06

           Step           Time
       45870000    91740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13278e+04    5.98183e+04    4.10539e+04    3.54480e+03   -9.62015e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81166e+04    3.78539e+05    9.50877e+05   -5.81480e+04   -7.30870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09665e+04   -5.86222e+06    1.18079e+06   -4.68143e+06   -3.88498e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12452e+02   -2.11012e+02    1.99367e+01    5.51261e-06

           Step           Time
       45875000    91750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14339e+04    6.03992e+04    4.12783e+04    3.85159e+03   -9.42515e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79707e+04    3.78355e+05    9.49962e+05   -5.81651e+04   -7.30834e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10561e+04   -5.86163e+06    1.18288e+06   -4.67875e+06   -3.88489e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.11135e+02    1.11873e+01    5.34252e-06

           Step           Time
       45880000    91760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11833e+04    5.98920e+04    4.10106e+04    3.72650e+03   -9.67857e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83208e+04    3.78138e+05    9.48174e+05   -5.82378e+04   -7.31065e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10049e+04   -5.86712e+06    1.18318e+06   -4.68394e+06   -3.88483e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13085e+02   -2.11663e+02    2.11046e+01    5.40115e-06

           Step           Time
       45885000    91770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14580e+04    6.03315e+04    4.13349e+04    3.72911e+03   -9.69732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83072e+04    3.76676e+05    9.47865e+05   -5.82056e+04   -7.30382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11542e+04   -5.86087e+06    1.18440e+06   -4.67648e+06   -3.88475e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13406e+02   -2.11429e+02    2.41560e+01    5.36864e-06

           Step           Time
       45890000    91780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19765e+04    6.01401e+04    4.11982e+04    3.71369e+03   -9.82784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82750e+04    3.78599e+05    9.44425e+05   -5.81951e+04   -7.30496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12325e+04   -5.86343e+06    1.18531e+06   -4.67811e+06   -3.88463e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13649e+02   -2.11353e+02   -4.18075e+01    5.41676e-06

           Step           Time
       45895000    91790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15277e+04    6.06643e+04    4.09924e+04    3.57364e+03   -9.67893e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81575e+04    3.77627e+05    9.45680e+05   -5.80658e+04   -7.30043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11382e+04   -5.85881e+06    1.18212e+06   -4.67669e+06   -3.88449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12803e+02   -2.10416e+02   -5.77864e+01    5.34590e-06

           Step           Time
       45900000    91800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16033e+04    6.06029e+04    4.10779e+04    3.60154e+03   -9.61254e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84334e+04    3.77616e+05    9.40765e+05   -5.80690e+04   -7.29494e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11712e+04   -5.85775e+06    1.18137e+06   -4.67638e+06   -3.88442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12607e+02   -2.10439e+02   -7.06751e+01    5.31354e-06

           Step           Time
       45905000    91810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16614e+04    6.00263e+04    4.09314e+04    3.87982e+03   -9.61279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81026e+04    3.77433e+05    9.47352e+05   -5.81644e+04   -7.30541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11714e+04   -5.86263e+06    1.18258e+06   -4.68004e+06   -3.88431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12927e+02   -2.11130e+02   -2.35201e+01    5.39044e-06

           Step           Time
       45910000    91820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18014e+04    6.03314e+04    4.09047e+04    3.67509e+03   -9.62341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82834e+04    3.77035e+05    9.48879e+05   -5.82032e+04   -7.30646e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13256e+04   -5.86205e+06    1.18367e+06   -4.67838e+06   -3.88438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13215e+02   -2.11412e+02    2.47263e+01    5.33619e-06

           Step           Time
       45915000    91830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11616e+04    6.02635e+04    4.13460e+04    3.73518e+03   -9.62856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84135e+04    3.77777e+05    9.50985e+05   -5.82482e+04   -7.31009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06947e+04   -5.86359e+06    1.18483e+06   -4.67876e+06   -3.88420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13521e+02   -2.11738e+02    6.31631e+01    5.39260e-06

           Step           Time
       45920000    91840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20914e+04    6.00899e+04    4.09202e+04    3.67029e+03   -9.60750e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78971e+04    3.77632e+05    9.46951e+05   -5.81193e+04   -7.30073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11390e+04   -5.85806e+06    1.18653e+06   -4.67153e+06   -3.88418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13970e+02   -2.10803e+02   -3.54776e+01    5.39207e-06

           Step           Time
       45925000    91850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16265e+04    5.97849e+04    4.12529e+04    3.73183e+03   -9.70390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82322e+04    3.77396e+05    9.46097e+05   -5.81741e+04   -7.30144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09603e+04   -5.86023e+06    1.18410e+06   -4.67614e+06   -3.88405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13327e+02   -2.11200e+02   -1.52123e+01    5.45998e-06

           Step           Time
       45930000    91860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14345e+04    6.01720e+04    4.11903e+04    3.55453e+03   -9.69299e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81670e+04    3.77381e+05    9.44403e+05   -5.81681e+04   -7.30642e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09538e+04   -5.86703e+06    1.18489e+06   -4.68214e+06   -3.88396e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13536e+02   -2.11157e+02   -4.10015e+01    5.38705e-06

           Step           Time
       45935000    91870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18511e+04    6.01699e+04    4.13225e+04    3.74722e+03   -9.45448e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81413e+04    3.78545e+05    9.50777e+05   -5.81828e+04   -7.30907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12345e+04   -5.86092e+06    1.18318e+06   -4.67774e+06   -3.88372e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.11263e+02    1.20164e+01    5.43638e-06

           Step           Time
       45940000    91880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15774e+04    5.99565e+04    4.10490e+04    3.63591e+03   -9.66269e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82913e+04    3.78467e+05    9.48976e+05   -5.81485e+04   -7.30667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11653e+04   -5.86136e+06    1.18309e+06   -4.67827e+06   -3.88367e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13061e+02   -2.11015e+02    3.53563e+01    5.33159e-06

           Step           Time
       45945000    91890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16170e+04    5.97686e+04    4.13092e+04    3.75639e+03   -9.71253e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80463e+04    3.77190e+05    9.47647e+05   -5.80949e+04   -7.30507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11742e+04   -5.86236e+06    1.18227e+06   -4.68010e+06   -3.88368e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12842e+02   -2.10626e+02   -2.99139e+01    5.33106e-06

           Step           Time
       45950000    91900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20176e+04    5.99716e+04    4.16959e+04    3.75105e+03   -9.64040e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80503e+04    3.77493e+05    9.49648e+05   -5.81864e+04   -7.30854e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10359e+04   -5.86270e+06    1.18387e+06   -4.67883e+06   -3.88349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13267e+02   -2.11290e+02    2.97173e-01    5.35180e-06

           Step           Time
       45955000    91910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09634e+04    6.00320e+04    4.11295e+04    3.68869e+03   -9.66784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84923e+04    3.79206e+05    9.50340e+05   -5.81377e+04   -7.30845e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12184e+04   -5.86119e+06    1.18011e+06   -4.68107e+06   -3.88340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12273e+02   -2.10937e+02    4.66284e+01    5.25126e-06

           Step           Time
       45960000    91920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13697e+04    5.94284e+04    4.12632e+04    3.57948e+03   -9.47487e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81946e+04    3.79047e+05    9.46561e+05   -5.81446e+04   -7.30779e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09250e+04   -5.86504e+06    1.18063e+06   -4.68441e+06   -3.88336e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12410e+02   -2.10987e+02   -3.33256e+01    5.41047e-06

           Step           Time
       45965000    91930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18250e+04    6.06918e+04    4.12055e+04    3.63544e+03   -9.60338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83166e+04    3.78056e+05    9.46112e+05   -5.81235e+04   -7.29910e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11878e+04   -5.85580e+06    1.18289e+06   -4.67291e+06   -3.88325e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13006e+02   -2.10834e+02   -1.12897e+01    5.46062e-06

Writing checkpoint, step 45967000 at Thu Sep 12 21:35:34 2024


           Step           Time
       45970000    91940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15564e+04    6.04026e+04    4.12384e+04    3.69579e+03   -9.33288e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82100e+04    3.78510e+05    9.48894e+05   -5.81351e+04   -7.30501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10562e+04   -5.85891e+06    1.18173e+06   -4.67718e+06   -3.88317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12701e+02   -2.10918e+02    4.13302e+01    5.40972e-06

           Step           Time
       45975000    91950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12956e+04    5.95999e+04    4.08348e+04    3.74392e+03   -9.54424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83560e+04    3.78415e+05    9.46478e+05   -5.80819e+04   -7.30016e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15215e+04   -5.85754e+06    1.17800e+06   -4.67954e+06   -3.88308e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11714e+02   -2.10533e+02   -3.37542e+00    5.31516e-06

           Step           Time
       45980000    91960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17350e+04    5.97684e+04    4.11125e+04    3.71973e+03   -9.55992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82071e+04    3.78846e+05    9.43035e+05   -5.81636e+04   -7.29903e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10999e+04   -5.85923e+06    1.18359e+06   -4.67564e+06   -3.88299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13194e+02   -2.11124e+02   -6.14502e+01    5.38842e-06

           Step           Time
       45985000    91970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18981e+04    6.00488e+04    4.13973e+04    3.66410e+03   -9.42178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81929e+04    3.77289e+05    9.54012e+05   -5.82142e+04   -7.31312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09575e+04   -5.86330e+06    1.18504e+06   -4.67825e+06   -3.88284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13578e+02   -2.11492e+02    5.35022e+01    5.35319e-06

           Step           Time
       45990000    91980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20081e+04    5.99713e+04    4.12360e+04    3.67031e+03   -9.45522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82579e+04    3.78797e+05    9.48054e+05   -5.81330e+04   -7.30851e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10182e+04   -5.86308e+06    1.18483e+06   -4.67825e+06   -3.88285e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13521e+02   -2.10903e+02   -1.37655e+01    5.40477e-06

           Step           Time
       45995000    91990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17476e+04    5.99950e+04    4.11065e+04    3.68738e+03   -9.59165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80905e+04    3.77837e+05    9.47085e+05   -5.81719e+04   -7.30332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10886e+04   -5.86045e+06    1.18297e+06   -4.67748e+06   -3.88277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13028e+02   -2.11185e+02    5.56594e+00    5.41594e-06

           Step           Time
       46000000    92000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16832e+04    5.96399e+04    4.12418e+04    3.63619e+03   -9.70324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81774e+04    3.78208e+05    9.43727e+05   -5.80762e+04   -7.30140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13485e+04   -5.86152e+06    1.18010e+06   -4.68142e+06   -3.88264e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12270e+02   -2.10491e+02   -8.77092e+01    5.34564e-06

           Step           Time
       46005000    92010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17490e+04    6.02042e+04    4.07997e+04    3.52960e+03   -9.56326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79857e+04    3.78197e+05    9.48810e+05   -5.81738e+04   -7.30693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06553e+04   -5.86274e+06    1.18142e+06   -4.68132e+06   -3.88262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.11198e+02    4.94637e+00    5.35831e-06

           Step           Time
       46010000    92020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13817e+04    6.02866e+04    4.10669e+04    3.51797e+03   -9.61728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82475e+04    3.78220e+05    9.41165e+05   -5.81156e+04   -7.30031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05801e+04   -5.86357e+06    1.18079e+06   -4.68279e+06   -3.88257e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12451e+02   -2.10776e+02   -7.89787e+01    5.41516e-06

           Step           Time
       46015000    92030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15015e+04    5.97475e+04    4.11945e+04    3.79605e+03   -9.51795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82060e+04    3.77615e+05    9.47312e+05   -5.82100e+04   -7.30584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11520e+04   -5.86304e+06    1.18335e+06   -4.67969e+06   -3.88246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13130e+02   -2.11461e+02    4.33951e+00    5.41173e-06

           Step           Time
       46020000    92040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15902e+04    6.01075e+04    4.11044e+04    3.48056e+03   -9.54901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81687e+04    3.78296e+05    9.51097e+05   -5.81922e+04   -7.30766e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12605e+04   -5.86030e+06    1.18228e+06   -4.67802e+06   -3.88231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12846e+02   -2.11332e+02    6.55524e+01    5.40139e-06

           Step           Time
       46025000    92050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19464e+04    5.96082e+04    4.13490e+04    3.75580e+03   -9.69265e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82559e+04    3.77394e+05    9.49547e+05   -5.81887e+04   -7.30693e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07863e+04   -5.86217e+06    1.18234e+06   -4.67983e+06   -3.88211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12861e+02   -2.11307e+02    4.25678e+00    5.42528e-06

           Step           Time
       46030000    92060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14126e+04    6.05009e+04    4.08936e+04    3.52641e+03   -9.65818e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82331e+04    3.77176e+05    9.47930e+05   -5.81226e+04   -7.30404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11535e+04   -5.86099e+06    1.18182e+06   -4.67917e+06   -3.88214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12724e+02   -2.10827e+02   -5.61693e+00    5.41497e-06

           Step           Time
       46035000    92070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16205e+04    6.01834e+04    4.13833e+04    3.74723e+03   -9.74662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84202e+04    3.77276e+05    9.49162e+05   -5.80868e+04   -7.29998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11026e+04   -5.85492e+06    1.18642e+06   -4.66850e+06   -3.88205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13941e+02   -2.10568e+02    6.84343e+01    5.45288e-06

           Step           Time
       46040000    92080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17032e+04    6.03156e+04    4.10427e+04    3.73764e+03   -9.51232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79877e+04    3.77573e+05    9.45698e+05   -5.82182e+04   -7.30569e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10883e+04   -5.86428e+06    1.18261e+06   -4.68167e+06   -3.88193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12933e+02   -2.11520e+02   -5.36729e+01    5.38666e-06

           Step           Time
       46045000    92090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15212e+04    6.00001e+04    4.10961e+04    3.60446e+03   -9.54829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85456e+04    3.78473e+05    9.49001e+05   -5.81818e+04   -7.30783e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13255e+04   -5.86199e+06    1.18277e+06   -4.67923e+06   -3.88188e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.11256e+02    6.41920e+01    5.41866e-06

           Step           Time
       46050000    92100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14566e+04    5.94762e+04    4.08928e+04    3.54212e+03   -9.63219e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82965e+04    3.78056e+05    9.46789e+05   -5.81674e+04   -7.30380e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12382e+04   -5.86185e+06    1.18443e+06   -4.67742e+06   -3.88190e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.11152e+02    6.24102e+00    5.42163e-06

           Step           Time
       46055000    92110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17874e+04    6.02685e+04    4.11647e+04    3.67103e+03   -9.77983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83139e+04    3.78339e+05    9.55448e+05   -5.81115e+04   -7.31334e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14824e+04   -5.86076e+06    1.18265e+06   -4.67810e+06   -3.88162e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12945e+02   -2.10747e+02    8.77682e+01    5.33581e-06

           Step           Time
       46060000    92120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15369e+04    5.96265e+04    4.10492e+04    3.64474e+03   -9.47978e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81268e+04    3.78051e+05    9.49233e+05   -5.82145e+04   -7.30979e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11588e+04   -5.86506e+06    1.18206e+06   -4.68300e+06   -3.88164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.11493e+02    1.76528e+01    5.42081e-06

           Step           Time
       46065000    92130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17715e+04    6.00650e+04    4.12635e+04    3.57343e+03   -9.64562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81113e+04    3.77610e+05    9.47137e+05   -5.81995e+04   -7.30672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11437e+04   -5.86389e+06    1.18423e+06   -4.67966e+06   -3.88152e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13362e+02   -2.11385e+02   -3.22487e+01    5.27483e-06

           Step           Time
       46070000    92140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18561e+04    6.02650e+04    4.13063e+04    3.62265e+03   -9.40861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80620e+04    3.78240e+05    9.52845e+05   -5.80801e+04   -7.30713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11584e+04   -5.85727e+06    1.18312e+06   -4.67414e+06   -3.88146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.10520e+02    5.79658e+01    5.35401e-06

           Step           Time
       46075000    92150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15457e+04    6.02119e+04    4.09168e+04    3.59301e+03   -9.53021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80298e+04    3.77677e+05    9.52667e+05   -5.81772e+04   -7.30859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09832e+04   -5.86067e+06    1.18379e+06   -4.67688e+06   -3.88135e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13246e+02   -2.11223e+02    7.35326e+01    5.46331e-06

           Step           Time
       46080000    92160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20211e+04    6.01888e+04    4.11496e+04    3.61205e+03   -9.53817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83614e+04    3.77376e+05    9.45523e+05   -5.81839e+04   -7.29874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09935e+04   -5.85724e+06    1.18396e+06   -4.67328e+06   -3.88125e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.11272e+02   -6.84693e+00    5.38692e-06

           Step           Time
       46085000    92170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15232e+04    5.98651e+04    4.10067e+04    3.71812e+03   -9.50207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82964e+04    3.77421e+05    9.50755e+05   -5.81953e+04   -7.30868e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14707e+04   -5.86232e+06    1.18442e+06   -4.67790e+06   -3.88120e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13411e+02   -2.11354e+02    5.18920e+01    5.36442e-06

           Step           Time
       46090000    92180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15552e+04    5.95912e+04    4.12025e+04    3.50572e+03   -9.52507e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84464e+04    3.77700e+05    9.47836e+05   -5.81548e+04   -7.30560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10643e+04   -5.86238e+06    1.17977e+06   -4.68261e+06   -3.88110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12182e+02   -2.11061e+02    1.89021e+01    5.31288e-06

           Step           Time
       46095000    92190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13915e+04    6.01014e+04    4.09455e+04    3.54392e+03   -9.39434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83167e+04    3.78317e+05    9.49142e+05   -5.82190e+04   -7.31266e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10295e+04   -5.86749e+06    1.18270e+06   -4.68478e+06   -3.88095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12959e+02   -2.11527e+02    3.13480e+01    5.34860e-06

           Step           Time
       46100000    92200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14519e+04    6.00724e+04    4.08215e+04    3.68192e+03   -9.42443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82142e+04    3.77929e+05    9.48175e+05   -5.82691e+04   -7.30725e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10376e+04   -5.86356e+06    1.18609e+06   -4.67748e+06   -3.88093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13854e+02   -2.11890e+02    3.51832e+00    5.41039e-06

           Step           Time
       46105000    92210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16088e+04    6.00787e+04    4.11603e+04    3.52641e+03   -9.69547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82268e+04    3.77998e+05    9.49440e+05   -5.81652e+04   -7.30759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09016e+04   -5.86252e+06    1.18252e+06   -4.67999e+06   -3.88082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.11136e+02    4.81694e+00    5.40601e-06

           Step           Time
       46110000    92220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19490e+04    6.05065e+04    4.12592e+04    3.65850e+03   -9.70104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82461e+04    3.77833e+05    9.42703e+05   -5.81488e+04   -7.30049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12072e+04   -5.86097e+06    1.18158e+06   -4.67939e+06   -3.88073e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12662e+02   -2.11017e+02   -6.00052e+01    5.36998e-06

           Step           Time
       46115000    92230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16410e+04    5.99951e+04    4.14218e+04    3.67884e+03   -9.67146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82081e+04    3.78518e+05    9.49547e+05   -5.81413e+04   -7.30780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11550e+04   -5.86145e+06    1.18379e+06   -4.67767e+06   -3.88068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13245e+02   -2.10962e+02    1.05279e+01    5.47167e-06

           Step           Time
       46120000    92240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18226e+04    6.04589e+04    4.14079e+04    3.67319e+03   -9.49421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79834e+04    3.79050e+05    9.50494e+05   -5.82026e+04   -7.30683e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12040e+04   -5.85843e+06    1.18060e+06   -4.67783e+06   -3.88050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12400e+02   -2.11407e+02    7.48667e+01    5.38420e-06

           Step           Time
       46125000    92250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17239e+04    6.03450e+04    4.13973e+04    3.70307e+03   -9.53214e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82574e+04    3.78341e+05    9.44677e+05   -5.81899e+04   -7.29977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13581e+04   -5.85769e+06    1.18737e+06   -4.67032e+06   -3.88049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14192e+02   -2.11315e+02   -3.08942e+01    5.49207e-06

           Step           Time
       46130000    92260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20401e+04    6.00683e+04    4.08735e+04    3.75218e+03   -9.39341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80539e+04    3.78038e+05    9.47510e+05   -5.81999e+04   -7.30383e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08214e+04   -5.86026e+06    1.18335e+06   -4.67691e+06   -3.88043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13130e+02   -2.11388e+02   -1.87101e+01    5.40758e-06

           Step           Time
       46135000    92270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16014e+04    6.02437e+04    4.10754e+04    3.70019e+03   -9.54898e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83713e+04    3.77996e+05    9.47153e+05   -5.81113e+04   -7.30409e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10898e+04   -5.86052e+06    1.18157e+06   -4.67895e+06   -3.88029e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12659e+02   -2.10745e+02    5.96191e+00    5.41483e-06

Writing checkpoint, step 46135500 at Thu Sep 12 21:50:34 2024


           Step           Time
       46140000    92280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14961e+04    6.06199e+04    4.10115e+04    3.78045e+03   -9.55906e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81786e+04    3.77288e+05    9.44366e+05   -5.81973e+04   -7.29964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13159e+04   -5.85933e+06    1.18498e+06   -4.67435e+06   -3.88025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13561e+02   -2.11369e+02    3.66688e+00    5.41656e-06

           Step           Time
       46145000    92290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14919e+04    5.97644e+04    4.12018e+04    3.80183e+03   -9.59207e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79251e+04    3.78120e+05    9.42619e+05   -5.81436e+04   -7.30240e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12047e+04   -5.86401e+06    1.18128e+06   -4.68273e+06   -3.88011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12581e+02   -2.10979e+02   -8.26549e+01    5.34028e-06

           Step           Time
       46150000    92300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19199e+04    5.97151e+04    4.11183e+04    3.82708e+03   -9.65354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83041e+04    3.77674e+05    9.47892e+05   -5.81490e+04   -7.30327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09642e+04   -5.85966e+06    1.18426e+06   -4.67540e+06   -3.88005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13370e+02   -2.11018e+02    7.45513e+00    5.34990e-06

           Step           Time
       46155000    92310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18035e+04    5.89516e+04    4.10374e+04    3.75990e+03   -9.66555e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81650e+04    3.79071e+05    9.52163e+05   -5.80877e+04   -7.31302e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09296e+04   -5.86489e+06    1.18511e+06   -4.67978e+06   -3.88004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13596e+02   -2.10574e+02   -9.80503e+00    5.46440e-06

           Step           Time
       46160000    92320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18988e+04    6.01609e+04    4.11084e+04    3.61893e+03   -9.51895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81642e+04    3.77578e+05    9.43153e+05   -5.81067e+04   -7.29430e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13114e+04   -5.85493e+06    1.18116e+06   -4.67377e+06   -3.87990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12549e+02   -2.10712e+02   -4.86865e+01    5.38067e-06

           Step           Time
       46165000    92330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14165e+04    6.01666e+04    4.12966e+04    3.73056e+03   -9.72104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80731e+04    3.78350e+05    9.47168e+05   -5.81163e+04   -7.30141e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07673e+04   -5.85828e+06    1.18227e+06   -4.67601e+06   -3.87984e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12845e+02   -2.10781e+02    2.32169e+01    5.41135e-06

           Step           Time
       46170000    92340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19502e+04    5.99364e+04    4.12359e+04    3.68407e+03   -9.72982e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84335e+04    3.77920e+05    9.46642e+05   -5.82253e+04   -7.30344e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09691e+04   -5.86062e+06    1.18409e+06   -4.67654e+06   -3.87977e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13325e+02   -2.11572e+02    3.85319e+01    5.42923e-06

           Step           Time
       46175000    92350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14794e+04    6.02615e+04    4.12006e+04    3.58716e+03   -9.76232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84445e+04    3.78125e+05    9.42362e+05   -5.81763e+04   -7.29758e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09039e+04   -5.85915e+06    1.18517e+06   -4.67399e+06   -3.87963e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13610e+02   -2.11217e+02   -1.05101e+01    5.40302e-06

           Step           Time
       46180000    92360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15450e+04    5.98459e+04    4.10056e+04    3.90209e+03   -9.52445e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84141e+04    3.78005e+05    9.45809e+05   -5.82345e+04   -7.30490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10770e+04   -5.86306e+06    1.18463e+06   -4.67843e+06   -3.87955e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13467e+02   -2.11639e+02   -5.58160e-01    5.42775e-06

           Step           Time
       46185000    92370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20036e+04    6.01628e+04    4.09930e+04    3.64656e+03   -9.75073e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82546e+04    3.76585e+05    9.47013e+05   -5.81125e+04   -7.30140e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06350e+04   -5.85997e+06    1.18674e+06   -4.67323e+06   -3.87951e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14027e+02   -2.10754e+02   -2.98448e+01    5.45872e-06

           Step           Time
       46190000    92380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11144e+04    5.96139e+04    4.09353e+04    3.61705e+03   -9.85795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85076e+04    3.78644e+05    9.44958e+05   -5.81725e+04   -7.30464e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11439e+04   -5.86414e+06    1.18010e+06   -4.68404e+06   -3.87941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12269e+02   -2.11189e+02    4.62174e+00    5.44078e-06

           Step           Time
       46195000    92390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18048e+04    6.02111e+04    4.12439e+04    3.64335e+03   -9.71934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84231e+04    3.77369e+05    9.47817e+05   -5.82318e+04   -7.30550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09709e+04   -5.86197e+06    1.17998e+06   -4.68199e+06   -3.87919e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12238e+02   -2.11619e+02    4.00185e+01    5.39413e-06

           Step           Time
       46200000    92400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14357e+04    6.13791e+04    4.11521e+04    3.64393e+03   -9.66556e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82377e+04    3.76526e+05    9.56059e+05   -5.81714e+04   -7.31148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12533e+04   -5.85963e+06    1.18477e+06   -4.67486e+06   -3.87915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13505e+02   -2.11181e+02    9.17656e+01    5.46565e-06

           Step           Time
       46205000    92410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17566e+04    6.00793e+04    4.10101e+04    3.60793e+03   -9.64052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81208e+04    3.77642e+05    9.47658e+05   -5.82607e+04   -7.30688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11630e+04   -5.86374e+06    1.18525e+06   -4.67849e+06   -3.87923e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13632e+02   -2.11829e+02   -4.82234e+00    5.46370e-06

           Step           Time
       46210000    92420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13062e+04    6.00392e+04    4.10259e+04    3.85017e+03   -9.51904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81942e+04    3.76906e+05    9.47727e+05   -5.81274e+04   -7.30468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12188e+04   -5.86206e+06    1.18003e+06   -4.68203e+06   -3.87900e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12251e+02   -2.10862e+02   -1.37645e+01    5.45709e-06

           Step           Time
       46215000    92430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19413e+04    5.99791e+04    4.08608e+04    3.65960e+03   -9.59760e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82481e+04    3.77940e+05    9.46718e+05   -5.81431e+04   -7.30298e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13163e+04   -5.86006e+06    1.18440e+06   -4.67566e+06   -3.87889e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13407e+02   -2.10976e+02    2.72466e+01    5.42052e-06

           Step           Time
       46220000    92440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17571e+04    6.01399e+04    4.11152e+04    3.68947e+03   -9.57270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81978e+04    3.76628e+05    9.47087e+05   -5.81638e+04   -7.30150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10544e+04   -5.85957e+06    1.18661e+06   -4.67296e+06   -3.87884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13991e+02   -2.11126e+02    1.66165e+00    5.44118e-06

           Step           Time
       46225000    92450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20021e+04    5.97757e+04    4.11037e+04    3.71399e+03   -9.57210e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81978e+04    3.77438e+05    9.46050e+05   -5.81600e+04   -7.29831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10762e+04   -5.85668e+06    1.18055e+06   -4.67613e+06   -3.87877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12389e+02   -2.11098e+02    9.32668e+00    5.35873e-06

           Step           Time
       46230000    92460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15805e+04    6.00064e+04    4.11577e+04    3.72659e+03   -9.62728e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81015e+04    3.77765e+05    9.48877e+05   -5.81962e+04   -7.31042e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10113e+04   -5.86602e+06    1.18122e+06   -4.68480e+06   -3.87870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12565e+02   -2.11361e+02    4.25558e+00    5.49095e-06

           Step           Time
       46235000    92470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16321e+04    6.02938e+04    4.10782e+04    3.71216e+03   -9.57568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83942e+04    3.76880e+05    9.50784e+05   -5.81932e+04   -7.30738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10205e+04   -5.86136e+06    1.18316e+06   -4.67820e+06   -3.87856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13078e+02   -2.11339e+02    5.83124e+01    5.41724e-06

           Step           Time
       46240000    92480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22017e+04    6.08242e+04    4.11873e+04    3.63482e+03   -9.58919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82184e+04    3.77012e+05    9.46124e+05   -5.82101e+04   -7.29861e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12441e+04   -5.85596e+06    1.18470e+06   -4.67126e+06   -3.87847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13486e+02   -2.11462e+02    3.05783e+00    5.38404e-06

           Step           Time
       46245000    92490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16942e+04    5.98614e+04    4.13336e+04    3.71338e+03   -9.61856e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80358e+04    3.77362e+05    9.44888e+05   -5.81611e+04   -7.30008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10968e+04   -5.85988e+06    1.18163e+06   -4.67825e+06   -3.87847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12674e+02   -2.11107e+02   -3.14037e+01    5.48884e-06

           Step           Time
       46250000    92500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18845e+04    6.00022e+04    4.12059e+04    3.63898e+03   -9.65212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82453e+04    3.76890e+05    9.45853e+05   -5.81389e+04   -7.30151e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12919e+04   -5.86029e+06    1.18312e+06   -4.67717e+06   -3.87835e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13068e+02   -2.10945e+02   -5.12568e+01    5.38044e-06

           Step           Time
       46255000    92510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16451e+04    5.94985e+04    4.10375e+04    3.61433e+03   -9.70309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83732e+04    3.77907e+05    9.48316e+05   -5.81613e+04   -7.30144e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09251e+04   -5.85799e+06    1.18135e+06   -4.67665e+06   -3.87826e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12599e+02   -2.11108e+02    5.35798e+01    5.38135e-06

           Step           Time
       46260000    92520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15994e+04    5.92340e+04    4.09653e+04    3.65073e+03   -9.60547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82639e+04    3.77591e+05    9.46898e+05   -5.81680e+04   -7.30630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10445e+04   -5.86482e+06    1.17675e+06   -4.68808e+06   -3.87817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11383e+02   -2.11156e+02   -1.11335e+01    5.39625e-06

           Step           Time
       46265000    92530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20372e+04    5.93588e+04    4.13174e+04    3.78719e+03   -9.65766e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80147e+04    3.77099e+05    9.47306e+05   -5.82336e+04   -7.30772e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10942e+04   -5.86560e+06    1.18308e+06   -4.68251e+06   -3.87804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13059e+02   -2.11632e+02   -4.14999e+01    5.37899e-06

           Step           Time
       46270000    92540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17292e+04    6.00478e+04    4.11096e+04    3.75613e+03   -9.64279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83780e+04    3.78029e+05    9.48836e+05   -5.81639e+04   -7.30268e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05978e+04   -5.85800e+06    1.18321e+06   -4.67480e+06   -3.87799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.11126e+02    4.94431e+01    5.44182e-06

           Step           Time
       46275000    92550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15541e+04    5.96703e+04    4.11642e+04    3.55390e+03   -9.64345e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80276e+04    3.77213e+05    9.43881e+05   -5.81086e+04   -7.30125e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10982e+04   -5.86284e+06    1.18371e+06   -4.67913e+06   -3.87800e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13225e+02   -2.10726e+02   -6.86453e+01    5.47266e-06

           Step           Time
       46280000    92560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15484e+04    5.98306e+04    4.12839e+04    3.71394e+03   -9.55051e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83603e+04    3.77165e+05    9.45003e+05   -5.81066e+04   -7.30347e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10596e+04   -5.86316e+06    1.18336e+06   -4.67981e+06   -3.87781e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13132e+02   -2.10711e+02   -2.01708e+01    5.36091e-06

           Step           Time
       46285000    92570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10713e+04    5.99006e+04    4.12918e+04    3.74797e+03   -9.72609e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85067e+04    3.78969e+05    9.47253e+05   -5.81609e+04   -7.30440e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13395e+04   -5.86021e+06    1.18311e+06   -4.67710e+06   -3.87774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13067e+02   -2.11105e+02    4.16875e+01    5.33709e-06

           Step           Time
       46290000    92580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16319e+04    6.01890e+04    4.10647e+04    3.63626e+03   -9.57745e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82830e+04    3.77384e+05    9.46115e+05   -5.81888e+04   -7.30129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10575e+04   -5.85969e+06    1.18376e+06   -4.67593e+06   -3.87763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13238e+02   -2.11307e+02    1.38813e+01    5.39232e-06

           Step           Time
       46295000    92590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17334e+04    6.05877e+04    4.14703e+04    3.76023e+03   -9.66499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83169e+04    3.78643e+05    9.47983e+05   -5.82307e+04   -7.30836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06587e+04   -5.86311e+06    1.18715e+06   -4.67596e+06   -3.87748e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14134e+02   -2.11611e+02    4.33324e+01    5.43143e-06

           Step           Time
       46300000    92600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16917e+04    6.03537e+04    4.11421e+04    3.76863e+03   -9.54120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82625e+04    3.77739e+05    9.48115e+05   -5.81880e+04   -7.30244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11006e+04   -5.85799e+06    1.18272e+06   -4.67527e+06   -3.87734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12964e+02   -2.11301e+02    3.14483e+01    5.42075e-06

Writing checkpoint, step 46304100 at Thu Sep 12 22:05:34 2024


           Step           Time
       46305000    92610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12356e+04    6.01335e+04    4.12333e+04    3.66736e+03   -9.60530e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83383e+04    3.78749e+05    9.41677e+05   -5.81389e+04   -7.29692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10297e+04   -5.85860e+06    1.18076e+06   -4.67784e+06   -3.87733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12444e+02   -2.10945e+02   -3.58073e+01    5.37531e-06

           Step           Time
       46310000    92620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20582e+04    6.04692e+04    4.09542e+04    3.75982e+03   -9.69828e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81561e+04    3.78045e+05    9.48287e+05   -5.81446e+04   -7.30108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11079e+04   -5.85608e+06    1.18380e+06   -4.67228e+06   -3.87720e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13249e+02   -2.10987e+02    2.50739e+01    5.35407e-06

           Step           Time
       46315000    92630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17032e+04    5.99527e+04    4.11452e+04    3.61729e+03   -9.67529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81450e+04    3.78942e+05    9.51090e+05   -5.81980e+04   -7.31254e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08784e+04   -5.86494e+06    1.17983e+06   -4.68511e+06   -3.87709e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12198e+02   -2.11374e+02    3.16849e+01    5.37419e-06

           Step           Time
       46320000    92640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17835e+04    6.03511e+04    4.08408e+04    3.57541e+03   -9.67842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81127e+04    3.77949e+05    9.48366e+05   -5.80817e+04   -7.30399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11646e+04   -5.85960e+06    1.18110e+06   -4.67850e+06   -3.87707e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12534e+02   -2.10531e+02   -7.38415e+00    5.47674e-06

           Step           Time
       46325000    92650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15552e+04    5.94932e+04    4.10691e+04    3.55485e+03   -9.71400e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84509e+04    3.78146e+05    9.48574e+05   -5.81022e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11267e+04   -5.86164e+06    1.18212e+06   -4.67952e+06   -3.87693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12804e+02   -2.10679e+02    3.87045e+01    5.34692e-06

           Step           Time
       46330000    92660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15396e+04    6.00555e+04    4.08750e+04    3.77897e+03   -9.51997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82935e+04    3.78318e+05    9.54740e+05   -5.81358e+04   -7.31375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08818e+04   -5.86292e+06    1.18304e+06   -4.67988e+06   -3.87692e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13048e+02   -2.10923e+02    5.87571e+01    5.33573e-06

           Step           Time
       46335000    92670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22590e+04    5.97345e+04    4.10926e+04    3.62952e+03   -9.81834e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81820e+04    3.77304e+05    9.46133e+05   -5.82145e+04   -7.30633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11660e+04   -5.86487e+06    1.18336e+06   -4.68151e+06   -3.87679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.11493e+02   -8.06833e+01    5.47848e-06

           Step           Time
       46340000    92680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14998e+04    6.02738e+04    4.09687e+04    3.65291e+03   -9.82456e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81677e+04    3.78000e+05    9.45259e+05   -5.81239e+04   -7.29901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11655e+04   -5.85797e+06    1.18393e+06   -4.67404e+06   -3.87666e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13283e+02   -2.10837e+02   -1.38386e+01    5.41926e-06

           Step           Time
       46345000    92690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21611e+04    5.96689e+04    4.10979e+04    3.68161e+03   -9.63985e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81808e+04    3.77372e+05    9.50719e+05   -5.81299e+04   -7.30748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10949e+04   -5.86128e+06    1.18343e+06   -4.67785e+06   -3.87657e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13150e+02   -2.10880e+02    4.70192e+00    5.36299e-06

           Step           Time
       46350000    92700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16700e+04    5.95811e+04    4.08456e+04    3.58249e+03   -9.57855e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81937e+04    3.78127e+05    9.46276e+05   -5.81646e+04   -7.30041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09295e+04   -5.85894e+06    1.18385e+06   -4.67510e+06   -3.87654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13261e+02   -2.11132e+02   -1.79349e+01    5.39177e-06

           Step           Time
       46355000    92710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18702e+04    5.96588e+04    4.12336e+04    3.90084e+03   -9.77440e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83060e+04    3.77147e+05    9.51360e+05   -5.81590e+04   -7.30924e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08443e+04   -5.86285e+06    1.18514e+06   -4.67771e+06   -3.87643e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13602e+02   -2.11091e+02    3.70447e+01    5.52189e-06

           Step           Time
       46360000    92720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18413e+04    6.01522e+04    4.10854e+04    3.82247e+03   -9.67568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83429e+04    3.77762e+05    9.44720e+05   -5.81636e+04   -7.29919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12727e+04   -5.85803e+06    1.18499e+06   -4.67304e+06   -3.87636e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13563e+02   -2.11124e+02   -5.21094e+01    5.46288e-06

           Step           Time
       46365000    92730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11999e+04    6.03393e+04    4.09798e+04    3.61964e+03   -9.67774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82910e+04    3.78034e+05    9.44640e+05   -5.81328e+04   -7.30314e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09423e+04   -5.86290e+06    1.18431e+06   -4.67859e+06   -3.87631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13383e+02   -2.10901e+02   -1.19568e+01    5.45624e-06

           Step           Time
       46370000    92740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20219e+04    6.00690e+04    4.13456e+04    3.57622e+03   -9.58841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83191e+04    3.76962e+05    9.48034e+05   -5.80823e+04   -7.30008e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13251e+04   -5.85609e+06    1.18381e+06   -4.67228e+06   -3.87619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13252e+02   -2.10535e+02   -1.00251e+01    5.36089e-06

           Step           Time
       46375000    92750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16269e+04    5.96125e+04    4.10162e+04    3.67601e+03   -9.60596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82694e+04    3.78305e+05    9.47746e+05   -5.82201e+04   -7.30554e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09496e+04   -5.86216e+06    1.17933e+06   -4.68283e+06   -3.87605e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12066e+02   -2.11534e+02    1.56476e+01    5.35740e-06

           Step           Time
       46380000    92760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13491e+04    5.96024e+04    4.11073e+04    3.56075e+03   -9.61938e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85715e+04    3.78020e+05    9.46170e+05   -5.81780e+04   -7.30653e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10586e+04   -5.86488e+06    1.18203e+06   -4.68285e+06   -3.87599e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12781e+02   -2.11229e+02   -4.21422e+00    5.42119e-06

           Step           Time
       46385000    92770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16154e+04    6.10896e+04    4.13090e+04    3.83974e+03   -9.84191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82611e+04    3.78401e+05    9.45321e+05   -5.81439e+04   -7.29908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13208e+04   -5.85591e+06    1.18309e+06   -4.67282e+06   -3.87589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.10981e+02   -9.33860e+00    5.37759e-06

           Step           Time
       46390000    92780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15435e+04    6.00046e+04    4.10778e+04    3.77993e+03   -9.64835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82090e+04    3.78044e+05    9.47870e+05   -5.82127e+04   -7.30898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09933e+04   -5.86532e+06    1.18391e+06   -4.68141e+06   -3.87591e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13278e+02   -2.11480e+02   -6.00926e+00    5.31557e-06

           Step           Time
       46395000    92790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14361e+04    5.99778e+04    4.08060e+04    3.64845e+03   -9.59300e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82819e+04    3.78128e+05    9.50586e+05   -5.81499e+04   -7.30785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10463e+04   -5.86168e+06    1.18114e+06   -4.68054e+06   -3.87575e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12545e+02   -2.11025e+02    5.16685e+01    5.37731e-06

           Step           Time
       46400000    92800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16138e+04    6.07702e+04    4.10078e+04    3.73743e+03   -9.68740e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82760e+04    3.77886e+05    9.48918e+05   -5.80962e+04   -7.30381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10782e+04   -5.85831e+06    1.18523e+06   -4.67307e+06   -3.87560e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13628e+02   -2.10636e+02    2.18879e+00    5.43311e-06

           Step           Time
       46405000    92810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14840e+04    6.01369e+04    4.11395e+04    3.58298e+03   -9.59044e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81150e+04    3.76825e+05    9.47573e+05   -5.81609e+04   -7.30273e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08663e+04   -5.86076e+06    1.18434e+06   -4.67642e+06   -3.87561e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13390e+02   -2.11105e+02    3.56081e+00    5.47185e-06

           Step           Time
       46410000    92820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16756e+04    5.99153e+04    4.11811e+04    3.64431e+03   -9.64405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81657e+04    3.77578e+05    9.52141e+05   -5.80561e+04   -7.30885e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14482e+04   -5.86080e+06    1.18132e+06   -4.67948e+06   -3.87545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12592e+02   -2.10346e+02    7.94451e+01    5.45081e-06

           Step           Time
       46415000    92830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17946e+04    6.01782e+04    4.10216e+04    3.64794e+03   -9.76599e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82423e+04    3.78217e+05    9.48504e+05   -5.81793e+04   -7.30599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11342e+04   -5.86120e+06    1.18522e+06   -4.67598e+06   -3.87536e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13623e+02   -2.11238e+02    3.04370e+01    5.33800e-06

           Step           Time
       46420000    92840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12942e+04    6.03441e+04    4.09857e+04    3.54219e+03   -9.58768e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82946e+04    3.77551e+05    9.45152e+05   -5.81455e+04   -7.29994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08528e+04   -5.85966e+06    1.18248e+06   -4.67717e+06   -3.87542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12900e+02   -2.10993e+02   -7.94321e+00    5.44482e-06

           Step           Time
       46425000    92850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14961e+04    6.00166e+04    4.09049e+04    3.52416e+03   -9.73690e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83364e+04    3.77866e+05    9.46719e+05   -5.80951e+04   -7.30212e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16086e+04   -5.85948e+06    1.18320e+06   -4.67628e+06   -3.87521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13090e+02   -2.10628e+02   -8.51112e+00    5.40270e-06

           Step           Time
       46430000    92860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13997e+04    6.04084e+04    4.12537e+04    3.66666e+03   -9.68600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84141e+04    3.77549e+05    9.48791e+05   -5.82118e+04   -7.30650e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12711e+04   -5.86164e+06    1.18420e+06   -4.67744e+06   -3.87512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13355e+02   -2.11474e+02    3.70149e+01    5.40731e-06

           Step           Time
       46435000    92870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22902e+04    6.06142e+04    4.13347e+04    3.75853e+03   -9.55307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79210e+04    3.76567e+05    9.47396e+05   -5.82216e+04   -7.30156e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08884e+04   -5.85856e+06    1.17908e+06   -4.67949e+06   -3.87497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11998e+02   -2.11545e+02   -2.36688e+00    5.35776e-06

           Step           Time
       46440000    92880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15418e+04    6.07313e+04    4.13803e+04    3.68019e+03   -9.50358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81952e+04    3.77670e+05    9.48686e+05   -5.80778e+04   -7.30517e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11170e+04   -5.85975e+06    1.18484e+06   -4.67491e+06   -3.87485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13523e+02   -2.10502e+02    2.09271e+01    5.40927e-06

           Step           Time
       46445000    92890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14883e+04    5.96848e+04    4.11881e+04    3.73621e+03   -9.80281e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82511e+04    3.77982e+05    9.44393e+05   -5.81472e+04   -7.30013e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12275e+04   -5.86013e+06    1.18504e+06   -4.67509e+06   -3.87487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13577e+02   -2.11005e+02    3.11085e+00    5.45124e-06

           Step           Time
       46450000    92900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13047e+04    6.01456e+04    4.13081e+04    3.64358e+03   -9.80761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81503e+04    3.78367e+05    9.48773e+05   -5.82268e+04   -7.30896e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08068e+04   -5.86450e+06    1.18267e+06   -4.68182e+06   -3.87467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12950e+02   -2.11583e+02    2.68613e+01    5.40195e-06

           Step           Time
       46455000    92910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12861e+04    6.05858e+04    4.11390e+04    3.63493e+03   -9.71380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83067e+04    3.77562e+05    9.47405e+05   -5.82013e+04   -7.30590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10743e+04   -5.86282e+06    1.18622e+06   -4.67659e+06   -3.87467e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13890e+02   -2.11398e+02    2.82968e+01    5.45255e-06

           Step           Time
       46460000    92920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18519e+04    5.98425e+04    4.10426e+04    3.59215e+03   -9.47414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83064e+04    3.78002e+05    9.53453e+05   -5.81371e+04   -7.31280e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10774e+04   -5.86324e+06    1.18013e+06   -4.68312e+06   -3.87454e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12277e+02   -2.10932e+02    4.05616e+01    5.45407e-06

           Step           Time
       46465000    92930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12798e+04    6.04431e+04    4.12478e+04    3.64730e+03   -9.82616e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84480e+04    3.78218e+05    9.49216e+05   -5.81707e+04   -7.30703e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10981e+04   -5.86143e+06    1.18325e+06   -4.67818e+06   -3.87442e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13102e+02   -2.11176e+02    3.71145e+01    5.38769e-06

           Step           Time
       46470000    92940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15270e+04    6.00513e+04    4.09316e+04    3.54297e+03   -9.74646e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81449e+04    3.77834e+05    9.45574e+05   -5.81343e+04   -7.30415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13312e+04   -5.86309e+06    1.18347e+06   -4.67962e+06   -3.87434e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.10912e+02   -4.37569e+01    5.50011e-06

Writing checkpoint, step 46472600 at Thu Sep 12 22:20:34 2024


           Step           Time
       46475000    92950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15515e+04    6.03932e+04    4.11202e+04    3.62478e+03   -9.59085e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82635e+04    3.77362e+05    9.43737e+05   -5.81100e+04   -7.29911e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12122e+04   -5.85955e+06    1.18201e+06   -4.67754e+06   -3.87424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12776e+02   -2.10736e+02   -4.49377e+01    5.38519e-06

           Step           Time
       46480000    92960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18543e+04    6.03250e+04    4.11382e+04    3.64107e+03   -9.69401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81491e+04    3.76892e+05    9.47445e+05   -5.81900e+04   -7.29977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12546e+04   -5.85696e+06    1.18570e+06   -4.67126e+06   -3.87417e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13752e+02   -2.11316e+02   -3.40217e+00    5.40625e-06

           Step           Time
       46485000    92970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17034e+04    5.99328e+04    4.10152e+04    3.66632e+03   -9.63481e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80106e+04    3.77415e+05    9.46589e+05   -5.81259e+04   -7.30482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10253e+04   -5.86322e+06    1.18530e+06   -4.67792e+06   -3.87407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13645e+02   -2.10851e+02   -5.01182e+01    5.42029e-06

           Step           Time
       46490000    92980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14614e+04    5.99457e+04    4.09524e+04    3.69361e+03   -9.67427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82781e+04    3.77183e+05    9.43799e+05   -5.81940e+04   -7.29972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10911e+04   -5.86118e+06    1.18199e+06   -4.67920e+06   -3.87404e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.11345e+02   -1.89817e+01    5.41568e-06

           Step           Time
       46495000    92990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14868e+04    6.04686e+04    4.12258e+04    3.71207e+03   -9.72886e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82795e+04    3.77146e+05    9.50031e+05   -5.81868e+04   -7.30773e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09411e+04   -5.86235e+06    1.18467e+06   -4.67768e+06   -3.87393e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13480e+02   -2.11292e+02    2.64749e+01    5.36921e-06

           Step           Time
       46500000    93000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15081e+04    6.06661e+04    4.08176e+04    3.79929e+03   -9.72244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83038e+04    3.78078e+05    9.46881e+05   -5.81887e+04   -7.30706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10685e+04   -5.86385e+06    1.18114e+06   -4.68271e+06   -3.87375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12545e+02   -2.11306e+02    2.30554e+01    5.40231e-06

           Step           Time
       46505000    93010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16711e+04    5.97900e+04    4.10358e+04    3.60281e+03   -9.74069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84429e+04    3.77600e+05    9.44182e+05   -5.82099e+04   -7.30243e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08945e+04   -5.86316e+06    1.18379e+06   -4.67937e+06   -3.87376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13246e+02   -2.11460e+02   -1.07452e+01    5.46235e-06

           Step           Time
       46510000    93020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16084e+04    6.02569e+04    4.11317e+04    3.71002e+03   -9.69929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81504e+04    3.77822e+05    9.51673e+05   -5.81779e+04   -7.31316e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09395e+04   -5.86574e+06    1.18192e+06   -4.68382e+06   -3.87354e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12750e+02   -2.11228e+02    1.81789e+01    5.39361e-06

           Step           Time
       46515000    93030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18243e+04    5.99865e+04    4.13137e+04    3.91286e+03   -9.56065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83231e+04    3.76888e+05    9.52686e+05   -5.81760e+04   -7.30937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13483e+04   -5.86082e+06    1.18570e+06   -4.67512e+06   -3.87352e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13751e+02   -2.11214e+02    4.84501e+01    5.40013e-06

           Step           Time
       46520000    93040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20017e+04    6.01669e+04    4.10860e+04    3.61195e+03   -9.70564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81450e+04    3.78023e+05    9.46916e+05   -5.80009e+04   -7.29825e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11702e+04   -5.85484e+06    1.18309e+06   -4.67175e+06   -3.87342e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13060e+02   -2.09946e+02   -2.50608e+01    5.42803e-06

           Step           Time
       46525000    93050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11313e+04    6.00751e+04    4.12742e+04    3.80432e+03   -9.65652e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83277e+04    3.77512e+05    9.47668e+05   -5.81444e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11179e+04   -5.86229e+06    1.18401e+06   -4.67829e+06   -3.87338e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13303e+02   -2.10985e+02    4.75813e+00    5.35157e-06

           Step           Time
       46530000    93060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15673e+04    6.04543e+04    4.12867e+04    3.65477e+03   -9.72858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84486e+04    3.77082e+05    9.46638e+05   -5.81531e+04   -7.29810e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09544e+04   -5.85589e+06    1.18381e+06   -4.67209e+06   -3.87321e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13250e+02   -2.11049e+02    4.57794e+01    5.44353e-06

           Step           Time
       46535000    93070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12391e+04    6.01861e+04    4.09973e+04    3.72611e+03   -9.78808e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82487e+04    3.77490e+05    9.49333e+05   -5.81434e+04   -7.30874e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08689e+04   -5.86458e+06    1.18231e+06   -4.68227e+06   -3.87313e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12854e+02   -2.10978e+02    4.12368e+01    5.43808e-06

           Step           Time
       46540000    93080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19934e+04    6.02003e+04    4.09763e+04    3.72950e+03   -9.74336e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80046e+04    3.77437e+05    9.44913e+05   -5.81177e+04   -7.30235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10111e+04   -5.86194e+06    1.18366e+06   -4.67829e+06   -3.87309e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13210e+02   -2.10791e+02   -6.50920e+01    5.39287e-06

           Step           Time
       46545000    93090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.24808e+04    6.00061e+04    4.12711e+04    3.79133e+03   -9.75976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79480e+04    3.77627e+05    9.49092e+05   -5.81048e+04   -7.30877e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09909e+04   -5.86342e+06    1.18622e+06   -4.67720e+06   -3.87299e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13889e+02   -2.10699e+02   -1.07319e+01    5.43406e-06

           Step           Time
       46550000    93100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17250e+04    6.03098e+04    4.11093e+04    3.59925e+03   -9.81172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81139e+04    3.77975e+05    9.47951e+05   -5.81531e+04   -7.30542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10113e+04   -5.86159e+06    1.18236e+06   -4.67923e+06   -3.87287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12868e+02   -2.11048e+02   -7.69368e+00    5.39275e-06

           Step           Time
       46555000    93110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17224e+04    5.98106e+04    4.10360e+04    3.57784e+03   -9.63007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83332e+04    3.77901e+05    9.48348e+05   -5.81544e+04   -7.30819e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07846e+04   -5.86446e+06    1.18219e+06   -4.68228e+06   -3.87277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12821e+02   -2.11057e+02   -1.13840e+01    5.36112e-06

           Step           Time
       46560000    93120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16299e+04    6.02773e+04    4.10420e+04    3.70913e+03   -9.64014e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83319e+04    3.78458e+05    9.46731e+05   -5.80945e+04   -7.29953e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07194e+04   -5.85637e+06    1.18468e+06   -4.67169e+06   -3.87273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13481e+02   -2.10624e+02   -6.50357e+00    5.40749e-06

           Step           Time
       46565000    93130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13709e+04    5.95663e+04    4.10481e+04    3.66514e+03   -9.88865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84371e+04    3.78229e+05    9.51298e+05   -5.81908e+04   -7.30785e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10964e+04   -5.86122e+06    1.18378e+06   -4.67744e+06   -3.87261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.11321e+02    7.92094e+01    5.44443e-06

           Step           Time
       46570000    93140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18457e+04    6.04134e+04    4.11660e+04    3.63627e+03   -9.76438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81155e+04    3.77661e+05    9.46661e+05   -5.81376e+04   -7.30246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12496e+04   -5.85961e+06    1.18711e+06   -4.67250e+06   -3.87256e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14124e+02   -2.10936e+02   -8.30459e+00    5.44421e-06

           Step           Time
       46575000    93150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20253e+04    6.01937e+04    4.11049e+04    3.67927e+03   -9.75220e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81758e+04    3.77180e+05    9.44289e+05   -5.81452e+04   -7.29831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09926e+04   -5.85857e+06    1.18332e+06   -4.67525e+06   -3.87243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13121e+02   -2.10991e+02   -6.16607e+00    5.40223e-06

           Step           Time
       46580000    93160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14887e+04    5.98870e+04    4.11098e+04    3.80829e+03   -9.73195e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81833e+04    3.77827e+05    9.48489e+05   -5.81299e+04   -7.30555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11359e+04   -5.86148e+06    1.18134e+06   -4.68015e+06   -3.87239e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12597e+02   -2.10880e+02    5.36552e+00    5.44460e-06

           Step           Time
       46585000    93170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21501e+04    6.03767e+04    4.12946e+04    3.68104e+03   -9.60844e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80697e+04    3.76855e+05    9.46364e+05   -5.81917e+04   -7.30342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09937e+04   -5.86143e+06    1.18163e+06   -4.67981e+06   -3.87227e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12673e+02   -2.11328e+02   -1.69885e+01    5.31655e-06

           Step           Time
       46590000    93180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18360e+04    5.96681e+04    4.12729e+04    3.64090e+03   -9.71946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79713e+04    3.77268e+05    9.46624e+05   -5.81700e+04   -7.30159e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10834e+04   -5.86012e+06    1.18270e+06   -4.67742e+06   -3.87219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.11171e+02   -2.83544e+01    5.33711e-06

           Step           Time
       46595000    93190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17693e+04    6.02580e+04    4.12442e+04    3.75864e+03   -9.72547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81039e+04    3.77017e+05    9.49194e+05   -5.81077e+04   -7.30616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08520e+04   -5.86179e+06    1.18152e+06   -4.68028e+06   -3.87209e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12644e+02   -2.10719e+02   -1.53109e+01    5.44811e-06

           Step           Time
       46600000    93200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17569e+04    6.01698e+04    4.14724e+04    3.57604e+03   -9.93414e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82582e+04    3.78035e+05    9.46426e+05   -5.80951e+04   -7.30130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12220e+04   -5.85841e+06    1.18136e+06   -4.67705e+06   -3.87204e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12603e+02   -2.10628e+02   -3.95525e+01    5.35692e-06

           Step           Time
       46605000    93210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17621e+04    6.07320e+04    4.12989e+04    3.67922e+03   -9.86136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80788e+04    3.77066e+05    9.48559e+05   -5.82103e+04   -7.30526e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07361e+04   -5.86142e+06    1.18118e+06   -4.68024e+06   -3.87195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12556e+02   -2.11463e+02   -1.46688e+01    5.38350e-06

           Step           Time
       46610000    93220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14852e+04    5.95914e+04    4.13012e+04    3.77429e+03   -9.56595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81624e+04    3.77785e+05    9.46137e+05   -5.81938e+04   -7.30417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10805e+04   -5.86261e+06    1.18296e+06   -4.67965e+06   -3.87185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13026e+02   -2.11343e+02   -1.45714e+01    5.41493e-06

           Step           Time
       46615000    93230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16081e+04    6.02990e+04    4.11918e+04    3.63878e+03   -9.79895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83491e+04    3.78705e+05    9.45362e+05   -5.80777e+04   -7.29892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09222e+04   -5.85672e+06    1.18399e+06   -4.67273e+06   -3.87164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13300e+02   -2.10502e+02   -9.67445e+00    5.30309e-06

           Step           Time
       46620000    93240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14752e+04    5.98273e+04    4.08832e+04    3.60169e+03   -9.55713e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80717e+04    3.77991e+05    9.48201e+05   -5.82291e+04   -7.30452e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08495e+04   -5.86140e+06    1.18342e+06   -4.67798e+06   -3.87169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13149e+02   -2.11600e+02    1.23769e+01    5.32427e-06

           Step           Time
       46625000    93250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15952e+04    6.06096e+04    4.12259e+04    3.66046e+03   -9.63162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80781e+04    3.77705e+05    9.41326e+05   -5.81255e+04   -7.29542e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10429e+04   -5.85793e+06    1.18157e+06   -4.67636e+06   -3.87154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12659e+02   -2.10848e+02   -6.60232e+01    5.41087e-06

           Step           Time
       46630000    93260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15358e+04    6.02457e+04    4.13317e+04    3.57985e+03   -9.76041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82651e+04    3.77043e+05    9.49804e+05   -5.81778e+04   -7.30811e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07828e+04   -5.86346e+06    1.18376e+06   -4.67970e+06   -3.87144e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13237e+02   -2.11227e+02    1.18296e+01    5.42060e-06

           Step           Time
       46635000    93270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16830e+04    5.95960e+04    4.14182e+04    3.79581e+03   -9.62778e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81374e+04    3.77395e+05    9.48455e+05   -5.81572e+04   -7.30784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10901e+04   -5.86405e+06    1.18190e+06   -4.68215e+06   -3.87139e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12746e+02   -2.11078e+02   -4.48808e+01    5.34886e-06

           Step           Time
       46640000    93280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20527e+04    5.98971e+04    4.13093e+04    3.70759e+03   -9.69714e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80586e+04    3.78145e+05    9.47741e+05   -5.81437e+04   -7.30138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09322e+04   -5.85738e+06    1.18506e+06   -4.67232e+06   -3.87129e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13581e+02   -2.10980e+02    5.12170e+00    5.47561e-06

Writing checkpoint, step 46640900 at Thu Sep 12 22:35:33 2024


           Step           Time
       46645000    93290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13006e+04    6.01743e+04    4.11340e+04    3.77702e+03   -9.58720e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81858e+04    3.77486e+05    9.48298e+05   -5.81542e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11862e+04   -5.86199e+06    1.18807e+06   -4.67392e+06   -3.87116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14377e+02   -2.11056e+02   -5.13048e+00    5.44547e-06

           Step           Time
       46650000    93300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12348e+04    5.96590e+04    4.12799e+04    3.61030e+03   -9.61116e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85476e+04    3.77249e+05    9.48362e+05   -5.82236e+04   -7.30920e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06520e+04   -5.86644e+06    1.18106e+06   -4.68538e+06   -3.87105e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12524e+02   -2.11559e+02    2.83284e+01    5.40628e-06

           Step           Time
       46655000    93310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19059e+04    5.99998e+04    4.12531e+04    3.62188e+03   -9.56406e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83223e+04    3.77761e+05    9.42514e+05   -5.81800e+04   -7.29879e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12393e+04   -5.85992e+06    1.18469e+06   -4.67523e+06   -3.87102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13483e+02   -2.11243e+02   -3.96359e+01    5.43623e-06

           Step           Time
       46660000    93320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16391e+04    5.95817e+04    4.12067e+04    3.63791e+03   -9.47434e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82576e+04    3.77876e+05    9.45050e+05   -5.81178e+04   -7.30136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12431e+04   -5.86046e+06    1.17821e+06   -4.68225e+06   -3.87093e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11769e+02   -2.10792e+02   -6.28216e+01    5.31340e-06

           Step           Time
       46665000    93330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11942e+04    6.04342e+04    4.10863e+04    3.69161e+03   -9.50181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81268e+04    3.77419e+05    9.48592e+05   -5.81907e+04   -7.30616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11241e+04   -5.86219e+06    1.18485e+06   -4.67734e+06   -3.87085e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13526e+02   -2.11321e+02    2.00381e+01    5.38544e-06

           Step           Time
       46670000    93340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16438e+04    5.97518e+04    4.11769e+04    3.50391e+03   -9.73781e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80809e+04    3.77399e+05    9.47671e+05   -5.81551e+04   -7.30622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09058e+04   -5.86398e+06    1.18349e+06   -4.68048e+06   -3.87074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13167e+02   -2.11063e+02   -7.90661e+00    5.30221e-06

           Step           Time
       46675000    93350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17761e+04    5.98570e+04    4.11545e+04    3.74050e+03   -9.71686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85974e+04    3.77489e+05    9.46032e+05   -5.81399e+04   -7.29976e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10530e+04   -5.85791e+06    1.18623e+06   -4.67168e+06   -3.87065e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13892e+02   -2.10953e+02    3.73147e+01    5.48513e-06

           Step           Time
       46680000    93360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17687e+04    5.99803e+04    4.09070e+04    3.73944e+03   -9.64401e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81475e+04    3.77844e+05    9.48174e+05   -5.81664e+04   -7.30466e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12863e+04   -5.86062e+06    1.18385e+06   -4.67677e+06   -3.87054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13262e+02   -2.11144e+02    2.04216e+01    5.38570e-06

           Step           Time
       46685000    93370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14586e+04    5.99238e+04    4.13959e+04    3.68236e+03   -9.55154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81388e+04    3.77097e+05    9.45742e+05   -5.81290e+04   -7.30264e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12422e+04   -5.86164e+06    1.18234e+06   -4.67930e+06   -3.87046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12862e+02   -2.10873e+02   -2.96662e+01    5.35066e-06

           Step           Time
       46690000    93380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15310e+04    6.03073e+04    4.12776e+04    3.72051e+03   -9.62009e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82883e+04    3.77958e+05    9.49253e+05   -5.80635e+04   -7.30764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12594e+04   -5.86173e+06    1.18378e+06   -4.67795e+06   -3.87037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13242e+02   -2.10399e+02   -4.82881e+00    5.44002e-06

           Step           Time
       46695000    93390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16771e+04    6.01490e+04    4.13519e+04    3.69435e+03   -9.97074e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81971e+04    3.77476e+05    9.44355e+05   -5.80922e+04   -7.29996e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10333e+04   -5.86009e+06    1.18279e+06   -4.67730e+06   -3.87035e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12981e+02   -2.10607e+02   -6.73677e+01    5.40231e-06

           Step           Time
       46700000    93400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15158e+04    6.07963e+04    4.14552e+04    3.77971e+03   -9.61209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80720e+04    3.77388e+05    9.49539e+05   -5.81724e+04   -7.30706e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10202e+04   -5.86128e+06    1.18072e+06   -4.68056e+06   -3.87019e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12434e+02   -2.11188e+02    1.90766e+01    5.29119e-06

           Step           Time
       46705000    93410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20119e+04    5.98098e+04    4.09168e+04    3.65861e+03   -9.72678e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81948e+04    3.78233e+05    9.44225e+05   -5.81190e+04   -7.30076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07969e+04   -5.86076e+06    1.18307e+06   -4.67768e+06   -3.87011e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13055e+02   -2.10801e+02   -3.12653e+01    5.41040e-06

           Step           Time
       46710000    93420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14059e+04    6.01591e+04    4.11823e+04    3.59833e+03   -9.57047e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83712e+04    3.78699e+05    9.46146e+05   -5.81512e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09603e+04   -5.85981e+06    1.18420e+06   -4.67561e+06   -3.87004e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13354e+02   -2.11035e+02    8.54855e+00    5.43010e-06

           Step           Time
       46715000    93430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17018e+04    6.01724e+04    4.13737e+04    3.68013e+03   -9.73366e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79371e+04    3.77721e+05    9.47959e+05   -5.82041e+04   -7.30838e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09404e+04   -5.86483e+06    1.17822e+06   -4.68661e+06   -3.86991e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11771e+02   -2.11418e+02   -2.44292e+01    5.38250e-06

           Step           Time
       46720000    93440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18150e+04    6.01336e+04    4.13298e+04    3.47307e+03   -9.69660e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82001e+04    3.77564e+05    9.43984e+05   -5.81375e+04   -7.29887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07879e+04   -5.85941e+06    1.18480e+06   -4.67461e+06   -3.86986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13514e+02   -2.10935e+02   -1.56026e+01    5.36518e-06

           Step           Time
       46725000    93450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15018e+04    6.01184e+04    4.10118e+04    3.61494e+03   -9.75608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82453e+04    3.78204e+05    9.49059e+05   -5.81546e+04   -7.30768e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06712e+04   -5.86317e+06    1.18288e+06   -4.68028e+06   -3.86983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13005e+02   -2.11059e+02    8.47164e+00    5.49377e-06

           Step           Time
       46730000    93460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16166e+04    6.00719e+04    4.15151e+04    3.67253e+03   -9.58786e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81392e+04    3.78181e+05    9.48409e+05   -5.81664e+04   -7.30218e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11801e+04   -5.85715e+06    1.18149e+06   -4.67566e+06   -3.86967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12637e+02   -2.11145e+02    3.61999e+01    5.46369e-06

           Step           Time
       46735000    93470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22032e+04    6.02351e+04    4.09753e+04    3.72598e+03   -9.74667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79896e+04    3.77929e+05    9.46132e+05   -5.81768e+04   -7.30085e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06605e+04   -5.85892e+06    1.18365e+06   -4.67527e+06   -3.86964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13209e+02   -2.11220e+02   -5.18883e+01    5.41797e-06

           Step           Time
       46740000    93480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19920e+04    6.00860e+04    4.10446e+04    3.67188e+03   -9.46929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82757e+04    3.78187e+05    9.48811e+05   -5.81075e+04   -7.30136e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10643e+04   -5.85581e+06    1.18528e+06   -4.67053e+06   -3.86947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13640e+02   -2.10718e+02    1.90117e+01    5.40474e-06

           Step           Time
       46745000    93490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17138e+04    5.99570e+04    4.14242e+04    3.70095e+03   -9.82317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80352e+04    3.77947e+05    9.48570e+05   -5.81526e+04   -7.30163e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11018e+04   -5.85715e+06    1.18123e+06   -4.67592e+06   -3.86940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12568e+02   -2.11044e+02    9.54094e+00    5.33447e-06

           Step           Time
       46750000    93500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19065e+04    6.01522e+04    4.09747e+04    3.53764e+03   -9.64052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83648e+04    3.78015e+05    9.48122e+05   -5.81552e+04   -7.30520e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11331e+04   -5.86079e+06    1.18527e+06   -4.67552e+06   -3.86933e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13638e+02   -2.11064e+02    4.02672e+01    5.44449e-06

           Step           Time
       46755000    93510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19725e+04    5.97392e+04    4.10573e+04    3.60076e+03   -9.64369e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81832e+04    3.77107e+05    9.47984e+05   -5.81598e+04   -7.30246e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09616e+04   -5.85965e+06    1.18543e+06   -4.67422e+06   -3.86931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13680e+02   -2.11097e+02    1.17326e+01    5.37022e-06

           Step           Time
       46760000    93520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14620e+04    6.04360e+04    4.12515e+04    3.73435e+03   -9.67970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81614e+04    3.77425e+05    9.45373e+05   -5.81136e+04   -7.30023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11797e+04   -5.85900e+06    1.18086e+06   -4.67814e+06   -3.86915e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12471e+02   -2.10762e+02   -8.91016e+00    5.36617e-06

           Step           Time
       46765000    93530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16417e+04    6.04194e+04    4.13114e+04    3.81541e+03   -9.71522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82263e+04    3.77469e+05    9.46699e+05   -5.80997e+04   -7.29918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09374e+04   -5.85648e+06    1.18318e+06   -4.67330e+06   -3.86904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.10661e+02   -1.36458e+01    5.44304e-06

           Step           Time
       46770000    93540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16848e+04    6.03487e+04    4.11298e+04    3.74963e+03   -9.65595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81474e+04    3.76943e+05    9.47434e+05   -5.81664e+04   -7.30263e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09983e+04   -5.86002e+06    1.18355e+06   -4.67647e+06   -3.86904e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13183e+02   -2.11144e+02    3.77460e+01    5.31148e-06

           Step           Time
       46775000    93550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10611e+04    6.06296e+04    4.15104e+04    3.58949e+03   -9.81666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81549e+04    3.77765e+05    9.42418e+05   -5.80749e+04   -7.29301e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12929e+04   -5.85448e+06    1.18172e+06   -4.67276e+06   -3.86898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12698e+02   -2.10482e+02   -3.23995e+01    5.37984e-06

           Step           Time
       46780000    93560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18704e+04    6.03009e+04    4.13692e+04    3.66944e+03   -9.71538e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84003e+04    3.77227e+05    9.47006e+05   -5.81267e+04   -7.30570e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11926e+04   -5.86250e+06    1.18319e+06   -4.67932e+06   -3.86874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13086e+02   -2.10857e+02   -1.57222e+01    5.37864e-06

           Step           Time
       46785000    93570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13377e+04    5.98960e+04    4.09793e+04    3.68636e+03   -9.68981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83443e+04    3.78492e+05    9.51155e+05   -5.81225e+04   -7.31071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08838e+04   -5.86374e+06    1.18163e+06   -4.68211e+06   -3.86874e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12675e+02   -2.10827e+02    4.16337e+01    5.47172e-06

           Step           Time
       46790000    93580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14268e+04    5.97892e+04    4.09115e+04    3.50927e+03   -9.56296e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83716e+04    3.77139e+05    9.51075e+05   -5.82175e+04   -7.31495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10562e+04   -5.86946e+06    1.18246e+06   -4.68700e+06   -3.86864e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12893e+02   -2.11515e+02    1.50139e+01    5.42610e-06

           Step           Time
       46795000    93590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16771e+04    5.99907e+04    4.11423e+04    3.63078e+03   -9.61136e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81629e+04    3.77944e+05    9.42283e+05   -5.81130e+04   -7.29791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14061e+04   -5.85939e+06    1.18375e+06   -4.67564e+06   -3.86857e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13235e+02   -2.10757e+02   -6.37283e+01    5.32899e-06

           Step           Time
       46800000    93600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18596e+04    5.94337e+04    4.11948e+04    3.64526e+03   -9.55936e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82160e+04    3.77609e+05    9.47410e+05   -5.81827e+04   -7.30307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07640e+04   -5.86068e+06    1.18220e+06   -4.67847e+06   -3.86844e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12825e+02   -2.11262e+02    1.91228e+01    5.42655e-06

           Step           Time
       46805000    93610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20382e+04    6.03453e+04    4.12860e+04    3.54198e+03   -9.65512e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81722e+04    3.77113e+05    9.48402e+05   -5.81003e+04   -7.30389e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10774e+04   -5.85967e+06    1.18447e+06   -4.67520e+06   -3.86834e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13426e+02   -2.10666e+02   -1.43375e+01    5.39034e-06

Writing checkpoint, step 46809400 at Thu Sep 12 22:50:33 2024


           Step           Time
       46810000    93620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12620e+04    5.98449e+04    4.11623e+04    3.75662e+03   -9.84289e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84202e+04    3.78285e+05    9.47616e+05   -5.81966e+04   -7.30901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08091e+04   -5.86589e+06    1.18612e+06   -4.67977e+06   -3.86830e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13862e+02   -2.11364e+02    8.87783e+00    5.38945e-06

           Step           Time
       46815000    93630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16837e+04    6.01645e+04    4.10400e+04    3.68807e+03   -9.70939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80709e+04    3.77689e+05    9.42509e+05   -5.81472e+04   -7.29859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13059e+04   -5.86030e+06    1.18404e+06   -4.67626e+06   -3.86821e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.11006e+02   -9.58001e+01    5.51221e-06

           Step           Time
       46820000    93640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13191e+04    5.99193e+04    4.10717e+04    3.74102e+03   -9.66656e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83397e+04    3.77524e+05    9.49755e+05   -5.82103e+04   -7.31002e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10571e+04   -5.86517e+06    1.18060e+06   -4.68457e+06   -3.86805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12401e+02   -2.11463e+02    3.16429e+01    5.31790e-06

           Step           Time
       46825000    93650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17234e+04    5.97364e+04    4.12321e+04    3.78455e+03   -9.72718e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81115e+04    3.77864e+05    9.51685e+05   -5.81532e+04   -7.31049e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09507e+04   -5.86328e+06    1.18266e+06   -4.68062e+06   -3.86805e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12948e+02   -2.11049e+02    1.72327e+01    5.39146e-06

           Step           Time
       46830000    93660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18259e+04    6.01390e+04    4.12604e+04    3.52229e+03   -9.68312e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80842e+04    3.77195e+05    9.48193e+05   -5.81179e+04   -7.30358e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12154e+04   -5.85995e+06    1.18262e+06   -4.67733e+06   -3.86794e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12935e+02   -2.10793e+02   -1.44745e+01    5.44158e-06

           Step           Time
       46835000    93670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14217e+04    6.00340e+04    4.13654e+04    3.73300e+03   -9.77228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83645e+04    3.77115e+05    9.53565e+05   -5.81660e+04   -7.31557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12192e+04   -5.86669e+06    1.18010e+06   -4.68659e+06   -3.86784e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12269e+02   -2.11142e+02    5.53821e+01    5.44247e-06

           Step           Time
       46840000    93680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15411e+04    6.04178e+04    4.10150e+04    3.83142e+03   -9.62799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82738e+04    3.77226e+05    9.47625e+05   -5.82035e+04   -7.30599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09539e+04   -5.86294e+06    1.18086e+06   -4.68208e+06   -3.86778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12470e+02   -2.11414e+02   -2.34323e+01    5.34645e-06

           Step           Time
       46845000    93690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16921e+04    6.09123e+04    4.10022e+04    3.74178e+03   -9.81411e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82501e+04    3.77459e+05    9.46573e+05   -5.81982e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10319e+04   -5.86031e+06    1.18136e+06   -4.67895e+06   -3.86764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12603e+02   -2.11376e+02    1.69838e+01    5.31454e-06

           Step           Time
       46850000    93700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14651e+04    6.08493e+04    4.09916e+04    3.62020e+03   -9.65393e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80791e+04    3.76820e+05    9.48035e+05   -5.81437e+04   -7.30306e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11918e+04   -5.85981e+06    1.18253e+06   -4.67728e+06   -3.86759e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.10980e+02    4.38916e+00    5.50164e-06

           Step           Time
       46855000    93710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18705e+04    6.02959e+04    4.11401e+04    3.70141e+03   -9.67224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82705e+04    3.76950e+05    9.50657e+05   -5.81356e+04   -7.30651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09810e+04   -5.86046e+06    1.18550e+06   -4.67496e+06   -3.86747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13698e+02   -2.10921e+02    3.53816e+01    5.34076e-06

           Step           Time
       46860000    93720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17178e+04    6.04107e+04    4.11299e+04    3.75415e+03   -9.91000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81782e+04    3.76856e+05    9.50770e+05   -5.81683e+04   -7.30557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10396e+04   -5.85979e+06    1.18053e+06   -4.67926e+06   -3.86734e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12383e+02   -2.11159e+02    5.95895e+01    5.42028e-06

           Step           Time
       46865000    93730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13502e+04    6.01969e+04    4.14240e+04    3.86208e+03   -9.62925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81794e+04    3.77724e+05    9.49701e+05   -5.80992e+04   -7.30533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11198e+04   -5.85950e+06    1.18424e+06   -4.67526e+06   -3.86728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13365e+02   -2.10657e+02    1.58378e+01    5.45477e-06

           Step           Time
       46870000    93740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17087e+04    5.95212e+04    4.11642e+04    3.70855e+03   -9.62063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83131e+04    3.77783e+05    9.48571e+05   -5.82324e+04   -7.30688e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06044e+04   -5.86336e+06    1.18002e+06   -4.68334e+06   -3.86714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12248e+02   -2.11624e+02    3.13276e+01    5.32752e-06

           Step           Time
       46875000    93750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17385e+04    6.00438e+04    4.13293e+04    3.59030e+03   -9.63534e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79486e+04    3.76889e+05    9.54716e+05   -5.81922e+04   -7.31096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11822e+04   -5.86135e+06    1.18081e+06   -4.68054e+06   -3.86715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12458e+02   -2.11332e+02    5.37287e+01    5.38215e-06

           Step           Time
       46880000    93760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18309e+04    6.02847e+04    4.13560e+04    3.68674e+03   -9.61341e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81254e+04    3.76271e+05    9.49694e+05   -5.81916e+04   -7.30385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10387e+04   -5.85936e+06    1.18251e+06   -4.67685e+06   -3.86703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12908e+02   -2.11328e+02    2.62022e+01    5.33229e-06

           Step           Time
       46885000    93770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15185e+04    5.97537e+04    4.10145e+04    3.69270e+03   -9.60200e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83403e+04    3.77004e+05    9.49953e+05   -5.80650e+04   -7.30504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10998e+04   -5.86033e+06    1.18007e+06   -4.68027e+06   -3.86689e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12261e+02   -2.10410e+02   -3.98051e+00    5.40668e-06

           Step           Time
       46890000    93780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15439e+04    5.94164e+04    4.07990e+04    3.63179e+03   -9.39643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81591e+04    3.77624e+05    9.54199e+05   -5.82065e+04   -7.30971e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09976e+04   -5.86094e+06    1.18421e+06   -4.67672e+06   -3.86682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13358e+02   -2.11435e+02    8.22087e+01    5.48002e-06

           Step           Time
       46895000    93790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15563e+04    6.02738e+04    4.11992e+04    3.62661e+03   -9.47817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81474e+04    3.76678e+05    9.52080e+05   -5.82006e+04   -7.30930e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13123e+04   -5.86211e+06    1.18511e+06   -4.67700e+06   -3.86673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13594e+02   -2.11393e+02    6.68149e+01    5.29896e-06

           Step           Time
       46900000    93800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16821e+04    6.08975e+04    4.13272e+04    3.65694e+03   -9.68249e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81889e+04    3.76576e+05    9.45032e+05   -5.80828e+04   -7.29869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10340e+04   -5.85806e+06    1.18275e+06   -4.67532e+06   -3.86660e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12969e+02   -2.10539e+02   -3.32678e+01    5.39401e-06

           Step           Time
       46905000    93810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15523e+04    6.00606e+04    4.08280e+04    3.74252e+03   -9.59191e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82729e+04    3.76770e+05    9.49145e+05   -5.81805e+04   -7.30171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10629e+04   -5.85805e+06    1.18051e+06   -4.67754e+06   -3.86647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12379e+02   -2.11247e+02    6.38207e+01    5.34289e-06

           Step           Time
       46910000    93820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15269e+04    5.99792e+04    4.09577e+04    3.59735e+03   -9.74104e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84428e+04    3.77211e+05    9.47597e+05   -5.81575e+04   -7.30841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08350e+04   -5.86616e+06    1.18222e+06   -4.68394e+06   -3.86639e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12831e+02   -2.11080e+02    1.32901e+01    5.38482e-06

           Step           Time
       46915000    93830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17122e+04    6.00958e+04    4.10176e+04    3.65395e+03   -9.66154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82109e+04    3.75947e+05    9.43264e+05   -5.80872e+04   -7.30047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11072e+04   -5.86321e+06    1.17988e+06   -4.68333e+06   -3.86627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12210e+02   -2.10570e+02   -1.14486e+02    5.40400e-06

           Step           Time
       46920000    93840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22322e+04    6.11400e+04    4.08378e+04    3.70311e+03   -9.45291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82654e+04    3.77236e+05    9.45520e+05   -5.81309e+04   -7.29836e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08138e+04   -5.85619e+06    1.18386e+06   -4.67233e+06   -3.86621e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13264e+02   -2.10887e+02   -2.30648e+01    5.41889e-06

           Step           Time
       46925000    93850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17858e+04    5.95856e+04    4.13466e+04    3.77340e+03   -9.56415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83439e+04    3.77550e+05    9.52742e+05   -5.81592e+04   -7.30977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08261e+04   -5.86154e+06    1.18260e+06   -4.67894e+06   -3.86612e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12931e+02   -2.11092e+02    7.72353e+01    5.33641e-06

           Step           Time
       46930000    93860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17876e+04    5.96702e+04    4.14495e+04    3.66752e+03   -9.80283e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83032e+04    3.76191e+05    9.50765e+05   -5.81304e+04   -7.30575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11212e+04   -5.86073e+06    1.18313e+06   -4.67760e+06   -3.86610e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.10883e+02    2.39825e+01    5.35800e-06

           Step           Time
       46935000    93870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21864e+04    5.90207e+04    4.11798e+04    3.65475e+03   -9.61961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81916e+04    3.76537e+05    9.47357e+05   -5.81715e+04   -7.30437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12705e+04   -5.86277e+06    1.18148e+06   -4.68129e+06   -3.86608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12634e+02   -2.11182e+02   -5.35317e+01    5.34211e-06

           Step           Time
       46940000    93880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12707e+04    6.07113e+04    4.10362e+04    3.66790e+03   -9.56570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82676e+04    3.77314e+05    9.48377e+05   -5.81751e+04   -7.30401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06310e+04   -5.86047e+06    1.18100e+06   -4.67947e+06   -3.86589e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12507e+02   -2.11208e+02    3.30119e+01    5.33972e-06

           Step           Time
       46945000    93890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20017e+04    5.97438e+04    4.14896e+04    3.75831e+03   -9.83876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79630e+04    3.77498e+05    9.49403e+05   -5.81354e+04   -7.30553e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12807e+04   -5.86037e+06    1.18489e+06   -4.67548e+06   -3.86583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13538e+02   -2.10920e+02   -7.68335e+00    5.31035e-06

           Step           Time
       46950000    93900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16284e+04    6.02359e+04    4.11036e+04    3.65197e+03   -9.65247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80306e+04    3.76745e+05    9.46134e+05   -5.81314e+04   -7.29913e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13409e+04   -5.85804e+06    1.18397e+06   -4.67407e+06   -3.86584e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13293e+02   -2.10891e+02   -1.22935e+01    5.32887e-06

           Step           Time
       46955000    93910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18684e+04    6.02950e+04    4.15607e+04    3.77322e+03   -9.70297e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81331e+04    3.76824e+05    9.53616e+05   -5.81891e+04   -7.31032e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09814e+04   -5.86116e+06    1.18380e+06   -4.67736e+06   -3.86566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13247e+02   -2.11309e+02    8.02167e+01    5.34615e-06

           Step           Time
       46960000    93920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15255e+04    5.97659e+04    4.10687e+04    3.62578e+03   -9.71109e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81943e+04    3.77222e+05    9.46698e+05   -5.81375e+04   -7.30198e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10972e+04   -5.86063e+06    1.18022e+06   -4.68042e+06   -3.86556e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12300e+02   -2.10935e+02   -3.47415e+00    5.41252e-06

           Step           Time
       46965000    93930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13677e+04    5.96445e+04    4.09774e+04    3.73123e+03   -9.62960e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82750e+04    3.77030e+05    9.52410e+05   -5.81520e+04   -7.31150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12169e+04   -5.86463e+06    1.18156e+06   -4.68306e+06   -3.86550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12656e+02   -2.11040e+02    6.41936e+01    5.38985e-06

           Step           Time
       46970000    93940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16361e+04    6.02383e+04    4.14020e+04    3.55064e+03   -9.79987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83108e+04    3.76485e+05    9.45139e+05   -5.81752e+04   -7.30205e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09207e+04   -5.86234e+06    1.18339e+06   -4.67894e+06   -3.86542e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13141e+02   -2.11208e+02   -2.47346e+01    5.35444e-06

           Step           Time
       46975000    93950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12162e+04    6.03574e+04    4.13738e+04    3.73313e+03   -9.70543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82918e+04    3.76634e+05    9.50038e+05   -5.81086e+04   -7.30556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08731e+04   -5.86086e+06    1.18305e+06   -4.67781e+06   -3.86529e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.10726e+02    3.90077e+01    5.35535e-06

Writing checkpoint, step 46978000 at Thu Sep 12 23:05:34 2024


           Step           Time
       46980000    93960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17703e+04    6.01568e+04    4.10334e+04    3.79276e+03   -9.77524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82705e+04    3.77202e+05    9.46004e+05   -5.81616e+04   -7.30388e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09486e+04   -5.86264e+06    1.18128e+06   -4.68136e+06   -3.86521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12583e+02   -2.11110e+02   -5.79924e+01    5.30555e-06

           Step           Time
       46985000    93970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13259e+04    6.00973e+04    4.09825e+04    3.67795e+03   -9.77962e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82279e+04    3.77314e+05    9.45479e+05   -5.81113e+04   -7.29796e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10524e+04   -5.85769e+06    1.18582e+06   -4.67187e+06   -3.86518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13782e+02   -2.10746e+02   -1.45444e+01    5.44041e-06

           Step           Time
       46990000    93980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18251e+04    5.96464e+04    4.10819e+04    3.64517e+03   -9.84305e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81723e+04    3.77352e+05    9.44510e+05   -5.82217e+04   -7.29967e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11791e+04   -5.86032e+06    1.18029e+06   -4.68003e+06   -3.86506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12318e+02   -2.11546e+02    3.17887e+00    5.38003e-06

           Step           Time
       46995000    93990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18697e+04    6.02112e+04    4.10697e+04    3.49088e+03   -9.66827e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82015e+04    3.77430e+05    9.50746e+05   -5.81805e+04   -7.31164e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08860e+04   -5.86558e+06    1.18098e+06   -4.68460e+06   -3.86491e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12502e+02   -2.11247e+02    2.19034e+01    5.41761e-06

           Step           Time
       47000000    94000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15455e+04    6.03398e+04    4.12649e+04    3.77090e+03   -9.67050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84135e+04    3.77270e+05    9.46978e+05   -5.81192e+04   -7.30063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10322e+04   -5.85781e+06    1.18149e+06   -4.67632e+06   -3.86485e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12638e+02   -2.10803e+02    3.24440e+01    5.30669e-06

           Step           Time
       47005000    94010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19003e+04    6.08370e+04    4.11418e+04    3.65005e+03   -9.60944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81984e+04    3.76583e+05    9.43826e+05   -5.80398e+04   -7.29977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12540e+04   -5.86003e+06    1.18059e+06   -4.67944e+06   -3.86478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12398e+02   -2.10228e+02   -9.78629e+01    5.21476e-06

           Step           Time
       47010000    94020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14031e+04    6.02892e+04    4.09266e+04    3.52829e+03   -9.62134e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81264e+04    3.77296e+05    9.45350e+05   -5.81154e+04   -7.30539e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09575e+04   -5.86524e+06    1.18358e+06   -4.68167e+06   -3.86474e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13189e+02   -2.10775e+02   -4.23865e+01    5.37421e-06

           Step           Time
       47015000    94030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16089e+04    6.01858e+04    4.10473e+04    3.52194e+03   -9.61071e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81657e+04    3.76861e+05    9.47698e+05   -5.81622e+04   -7.30217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09803e+04   -5.85987e+06    1.18475e+06   -4.67512e+06   -3.86461e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13501e+02   -2.11114e+02    2.40019e+01    5.38215e-06

           Step           Time
       47020000    94040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14441e+04    6.07341e+04    4.09982e+04    3.60530e+03   -9.70963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81474e+04    3.76956e+05    9.48078e+05   -5.81750e+04   -7.30319e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12550e+04   -5.85986e+06    1.18133e+06   -4.67853e+06   -3.86445e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12595e+02   -2.11207e+02    2.21198e+01    5.43667e-06

           Step           Time
       47025000    94050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17239e+04    5.97936e+04    4.09639e+04    3.66844e+03   -9.59476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83424e+04    3.77199e+05    9.46969e+05   -5.81573e+04   -7.30074e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10349e+04   -5.85879e+06    1.18139e+06   -4.67741e+06   -3.86443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12610e+02   -2.11078e+02    4.50763e+00    5.42043e-06

           Step           Time
       47030000    94060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15767e+04    6.03458e+04    4.07046e+04    3.77311e+03   -9.62389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82133e+04    3.77537e+05    9.52374e+05   -5.81490e+04   -7.31233e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12238e+04   -5.86435e+06    1.18801e+06   -4.67634e+06   -3.86433e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14363e+02   -2.11018e+02    5.50208e+01    5.43983e-06

           Step           Time
       47035000    94070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15899e+04    6.06523e+04    4.11691e+04    3.72113e+03   -9.59367e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80600e+04    3.76614e+05    9.48382e+05   -5.81664e+04   -7.30034e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10554e+04   -5.85686e+06    1.18659e+06   -4.67027e+06   -3.86427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13985e+02   -2.11144e+02    3.53806e+01    5.37028e-06

           Step           Time
       47040000    94080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18054e+04    5.96861e+04    4.07694e+04    3.64120e+03   -9.69346e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83139e+04    3.77264e+05    9.51601e+05   -5.81554e+04   -7.30832e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11641e+04   -5.86193e+06    1.18239e+06   -4.67954e+06   -3.86418e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12875e+02   -2.11065e+02    5.22778e+01    5.39737e-06

           Step           Time
       47045000    94090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15733e+04    5.98342e+04    4.12317e+04    3.63404e+03   -9.84547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84408e+04    3.77845e+05    9.48491e+05   -5.81522e+04   -7.30532e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11373e+04   -5.86113e+06    1.18371e+06   -4.67743e+06   -3.86403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13224e+02   -2.11042e+02    2.58144e+01    5.38868e-06

           Step           Time
       47050000    94100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17991e+04    5.94795e+04    4.10896e+04    3.71495e+03   -9.56934e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83586e+04    3.77577e+05    9.47753e+05   -5.81206e+04   -7.30095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10050e+04   -5.85786e+06    1.18062e+06   -4.67724e+06   -3.86398e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12406e+02   -2.10813e+02    3.14985e+01    5.28482e-06

           Step           Time
       47055000    94110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16280e+04    6.00095e+04    4.08441e+04    3.69253e+03   -9.56788e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82235e+04    3.76970e+05    9.44848e+05   -5.81654e+04   -7.30230e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11266e+04   -5.86269e+06    1.18618e+06   -4.67651e+06   -3.86392e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13879e+02   -2.11137e+02   -2.27239e+01    5.43161e-06

           Step           Time
       47060000    94120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16461e+04    5.98697e+04    4.11849e+04    3.71403e+03   -9.52917e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81562e+04    3.77141e+05    9.50102e+05   -5.81697e+04   -7.30616e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11046e+04   -5.86094e+06    1.18461e+06   -4.67634e+06   -3.86385e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13462e+02   -2.11168e+02    3.18655e+01    5.38654e-06

           Step           Time
       47065000    94130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18966e+04    6.03946e+04    4.12642e+04    3.56926e+03   -9.76815e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79545e+04    3.76336e+05    9.46489e+05   -5.80793e+04   -7.30270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12125e+04   -5.86143e+06    1.18152e+06   -4.67991e+06   -3.86375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12646e+02   -2.10513e+02   -5.31868e+01    5.37485e-06

           Step           Time
       47070000    94140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15924e+04    6.03502e+04    4.12222e+04    3.58021e+03   -9.69921e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84011e+04    3.77911e+05    9.51479e+05   -5.81774e+04   -7.31172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08929e+04   -5.86417e+06    1.18404e+06   -4.68013e+06   -3.86358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13313e+02   -2.11224e+02    6.17204e+01    5.34690e-06

           Step           Time
       47075000    94150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18593e+04    6.03212e+04    4.09136e+04    3.56792e+03   -9.68973e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79305e+04    3.76504e+05    9.49886e+05   -5.81343e+04   -7.30546e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10047e+04   -5.86130e+06    1.18488e+06   -4.67642e+06   -3.86356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13534e+02   -2.10912e+02    1.44656e+01    5.35506e-06

           Step           Time
       47080000    94160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14180e+04    6.04285e+04    4.11639e+04    3.61729e+03   -9.70632e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82076e+04    3.78008e+05    9.45925e+05   -5.81579e+04   -7.30357e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08712e+04   -5.86180e+06    1.18515e+06   -4.67664e+06   -3.86340e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13607e+02   -2.11083e+02   -2.80921e+01    5.33960e-06

           Step           Time
       47085000    94170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16588e+04    6.05710e+04    4.08284e+04    3.70183e+03   -9.69174e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80206e+04    3.77697e+05    9.47309e+05   -5.82332e+04   -7.30374e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13055e+04   -5.86057e+06    1.18146e+06   -4.67911e+06   -3.86332e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12629e+02   -2.11629e+02    1.34799e+01    5.28531e-06

           Step           Time
       47090000    94180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16203e+04    5.93104e+04    4.13113e+04    3.81206e+03   -9.72273e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84142e+04    3.77394e+05    9.43513e+05   -5.80960e+04   -7.30574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09117e+04   -5.86727e+06    1.18333e+06   -4.68394e+06   -3.86326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13124e+02   -2.10635e+02   -6.83689e+01    5.46039e-06

           Step           Time
       47095000    94190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17719e+04    6.02439e+04    4.13144e+04    3.70420e+03   -9.70588e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81035e+04    3.78155e+05    9.46359e+05   -5.82202e+04   -7.30152e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06699e+04   -5.85912e+06    1.18198e+06   -4.67714e+06   -3.86310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12768e+02   -2.11535e+02    1.66141e+01    5.39802e-06

           Step           Time
       47100000    94200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20740e+04    5.95191e+04    4.11930e+04    3.73867e+03   -9.50621e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80072e+04    3.77998e+05    9.49151e+05   -5.81128e+04   -7.30591e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11057e+04   -5.86074e+06    1.18511e+06   -4.67563e+06   -3.86310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13595e+02   -2.10756e+02    1.84852e+01    5.41893e-06

           Step           Time
       47105000    94210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19780e+04    5.97422e+04    4.08794e+04    3.61354e+03   -9.68948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81187e+04    3.77252e+05    9.43507e+05   -5.80538e+04   -7.29692e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12256e+04   -5.85834e+06    1.18179e+06   -4.67655e+06   -3.86297e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.10329e+02   -4.72039e+01    5.30843e-06

           Step           Time
       47110000    94220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13388e+04    6.04755e+04    4.10603e+04    3.62628e+03   -9.54572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83881e+04    3.78335e+05    9.47082e+05   -5.81194e+04   -7.29983e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12885e+04   -5.85590e+06    1.18761e+06   -4.66829e+06   -3.86283e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14255e+02   -2.10804e+02    1.51549e+01    5.35355e-06

           Step           Time
       47115000    94230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10994e+04    6.03295e+04    4.08922e+04    3.61121e+03   -9.52211e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84867e+04    3.77702e+05    9.44352e+05   -5.81041e+04   -7.30137e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12475e+04   -5.86128e+06    1.18152e+06   -4.67976e+06   -3.86269e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12644e+02   -2.10693e+02   -4.35717e+01    5.33845e-06

           Step           Time
       47120000    94240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17329e+04    6.04286e+04    4.12040e+04    3.62525e+03   -9.64252e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82754e+04    3.77620e+05    9.46053e+05   -5.81385e+04   -7.30234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09155e+04   -5.86026e+06    1.18294e+06   -4.67732e+06   -3.86270e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.10942e+02   -1.08027e+01    5.28458e-06

           Step           Time
       47125000    94250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13056e+04    6.00216e+04    4.10962e+04    3.79202e+03   -9.70955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80735e+04    3.77998e+05    9.45082e+05   -5.81331e+04   -7.30123e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11260e+04   -5.86057e+06    1.18079e+06   -4.67978e+06   -3.86260e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12452e+02   -2.10903e+02   -4.13579e+01    5.41029e-06

           Step           Time
       47130000    94260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12904e+04    6.05019e+04    4.09489e+04    3.61248e+03   -9.61682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81476e+04    3.77655e+05    9.44230e+05   -5.81037e+04   -7.30441e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12892e+04   -5.86445e+06    1.18224e+06   -4.68221e+06   -3.86251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12836e+02   -2.10691e+02   -7.50512e+01    5.31468e-06

           Step           Time
       47135000    94270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17481e+04    5.99649e+04    4.11945e+04    3.67625e+03   -9.75651e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81075e+04    3.77619e+05    9.47306e+05   -5.81685e+04   -7.30635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08741e+04   -5.86378e+06    1.18547e+06   -4.67831e+06   -3.86246e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13690e+02   -2.11160e+02    6.47114e+00    5.41313e-06

           Step           Time
       47140000    94280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17738e+04    5.99890e+04    4.06894e+04    3.75400e+03   -9.56682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82595e+04    3.75752e+05    9.47939e+05   -5.82629e+04   -7.30855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10541e+04   -5.86717e+06    1.18101e+06   -4.68616e+06   -3.86235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12510e+02   -2.11845e+02    9.29172e+00    5.39951e-06

           Step           Time
       47145000    94290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17435e+04    6.02377e+04    4.12543e+04    3.70985e+03   -9.61433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81286e+04    3.77742e+05    9.52585e+05   -5.81884e+04   -7.31191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06439e+04   -5.86367e+06    1.18111e+06   -4.68256e+06   -3.86217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12536e+02   -2.11304e+02    3.88565e+01    5.41446e-06

Writing checkpoint, step 47146600 at Thu Sep 12 23:20:34 2024


           Step           Time
       47150000    94300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15262e+04    5.96065e+04    4.10361e+04    3.55524e+03   -9.46321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84797e+04    3.77728e+05    9.44476e+05   -5.80934e+04   -7.30229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13083e+04   -5.86213e+06    1.18270e+06   -4.67944e+06   -3.86219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12956e+02   -2.10616e+02   -4.88100e+01    5.34193e-06

           Step           Time
       47155000    94310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21519e+04    5.99375e+04    4.11569e+04    3.62604e+03   -9.60957e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81887e+04    3.77315e+05    9.48293e+05   -5.81583e+04   -7.30375e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10088e+04   -5.85984e+06    1.18292e+06   -4.67692e+06   -3.86198e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.11086e+02    1.29536e+00    5.29277e-06

           Step           Time
       47160000    94320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17341e+04    6.02185e+04    4.10124e+04    3.77472e+03   -9.88497e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82768e+04    3.77216e+05    9.45870e+05   -5.81118e+04   -7.30339e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10090e+04   -5.86227e+06    1.18656e+06   -4.67571e+06   -3.86201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13980e+02   -2.10749e+02   -2.92831e+01    5.38979e-06

           Step           Time
       47165000    94330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16897e+04    6.04214e+04    4.13437e+04    3.67536e+03   -9.52154e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81611e+04    3.77739e+05    9.46147e+05   -5.81457e+04   -7.30130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10332e+04   -5.85876e+06    1.18508e+06   -4.67368e+06   -3.86187e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13588e+02   -2.10994e+02    2.78179e+00    5.45061e-06

           Step           Time
       47170000    94340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18634e+04    6.05206e+04    4.11614e+04    3.72332e+03   -9.63469e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83752e+04    3.77331e+05    9.51416e+05   -5.82271e+04   -7.30713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11215e+04   -5.85948e+06    1.18206e+06   -4.67742e+06   -3.86170e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.11585e+02    9.19872e+01    5.41651e-06

           Step           Time
       47175000    94350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11528e+04    5.92156e+04    4.10444e+04    3.59064e+03   -9.55732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85616e+04    3.78250e+05    9.48129e+05   -5.81811e+04   -7.30901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11148e+04   -5.86569e+06    1.18253e+06   -4.68315e+06   -3.86169e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.11251e+02   -3.89365e+00    5.27359e-06

           Step           Time
       47180000    94360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15318e+04    5.97614e+04    4.12136e+04    3.60232e+03   -9.62343e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81864e+04    3.77279e+05    9.51588e+05   -5.81129e+04   -7.31114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12142e+04   -5.86450e+06    1.18294e+06   -4.68156e+06   -3.86159e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.10757e+02   -2.37265e+00    5.36969e-06

           Step           Time
       47185000    94370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22178e+04    6.08091e+04    4.11701e+04    3.74162e+03   -9.58337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80442e+04    3.76589e+05    9.51210e+05   -5.82251e+04   -7.31220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08105e+04   -5.86541e+06    1.18176e+06   -4.68366e+06   -3.86140e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12707e+02   -2.11571e+02    2.72277e+01    5.22220e-06

           Step           Time
       47190000    94380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14779e+04    6.06503e+04    4.08959e+04    3.71326e+03   -9.64677e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82466e+04    3.77150e+05    9.46068e+05   -5.81227e+04   -7.30142e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11233e+04   -5.85986e+06    1.18394e+06   -4.67592e+06   -3.86136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13285e+02   -2.10828e+02   -1.44253e+01    5.39055e-06

           Step           Time
       47195000    94390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17715e+04    6.04048e+04    4.09478e+04    3.64913e+03   -9.59613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82427e+04    3.76905e+05    9.44025e+05   -5.82552e+04   -7.30185e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10601e+04   -5.86269e+06    1.18399e+06   -4.67870e+06   -3.86128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13298e+02   -2.11789e+02   -1.31787e+01    5.37635e-06

           Step           Time
       47200000    94400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18396e+04    5.98937e+04    4.11247e+04    3.66651e+03   -9.54421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82749e+04    3.77294e+05    9.49852e+05   -5.82193e+04   -7.30667e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11424e+04   -5.86135e+06    1.18182e+06   -4.67953e+06   -3.86116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12724e+02   -2.11528e+02    4.95254e+01    5.41943e-06

           Step           Time
       47205000    94410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14173e+04    6.07004e+04    4.10205e+04    3.47872e+03   -9.72860e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82759e+04    3.77554e+05    9.48969e+05   -5.81720e+04   -7.30657e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09254e+04   -5.86213e+06    1.18052e+06   -4.68161e+06   -3.86101e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12379e+02   -2.11185e+02    2.31765e+01    5.34913e-06

           Step           Time
       47210000    94420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14269e+04    6.00765e+04    4.08260e+04    3.58047e+03   -9.48000e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82032e+04    3.77469e+05    9.47258e+05   -5.81923e+04   -7.30595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10432e+04   -5.86374e+06    1.17967e+06   -4.68407e+06   -3.86095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12155e+02   -2.11332e+02    1.98398e+01    5.40095e-06

           Step           Time
       47215000    94430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12550e+04    6.01825e+04    4.12332e+04    3.70884e+03   -9.78686e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83582e+04    3.76556e+05    9.46196e+05   -5.81406e+04   -7.30502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07446e+04   -5.86471e+06    1.18546e+06   -4.67925e+06   -3.86096e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13688e+02   -2.10958e+02   -4.36522e+01    5.32700e-06

           Step           Time
       47220000    94440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13722e+04    6.08956e+04    4.09967e+04    3.65086e+03   -9.77423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81261e+04    3.76517e+05    9.49976e+05   -5.81076e+04   -7.30479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11622e+04   -5.85998e+06    1.18616e+06   -4.67381e+06   -3.86086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13874e+02   -2.10718e+02    2.64377e+01    5.45841e-06

           Step           Time
       47225000    94450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16490e+04    5.95734e+04    4.09256e+04    3.71287e+03   -9.71179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83147e+04    3.78046e+05    9.49164e+05   -5.81321e+04   -7.30529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09867e+04   -5.86076e+06    1.18050e+06   -4.68026e+06   -3.86075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12375e+02   -2.10896e+02    3.39949e+01    5.30629e-06

           Step           Time
       47230000    94460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21972e+04    5.94960e+04    4.09159e+04    3.69769e+03   -9.55348e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83499e+04    3.76721e+05    9.45848e+05   -5.81519e+04   -7.30271e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07275e+04   -5.86246e+06    1.18393e+06   -4.67853e+06   -3.86066e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13283e+02   -2.11040e+02   -2.42388e+01    5.31005e-06

           Step           Time
       47235000    94470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21303e+04    6.04249e+04    4.11199e+04    3.73269e+03   -9.54901e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82765e+04    3.76380e+05    9.49710e+05   -5.81213e+04   -7.30590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10311e+04   -5.86076e+06    1.18241e+06   -4.67836e+06   -3.86047e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12879e+02   -2.10818e+02    1.38707e+01    5.36645e-06

           Step           Time
       47240000    94480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17652e+04    6.00654e+04    4.14596e+04    3.79478e+03   -9.70764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81412e+04    3.77565e+05    9.46279e+05   -5.81658e+04   -7.30507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10110e+04   -5.86286e+06    1.18034e+06   -4.68252e+06   -3.86038e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12332e+02   -2.11141e+02   -1.26543e+01    5.28529e-06

           Step           Time
       47245000    94490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17568e+04    6.01395e+04    4.09634e+04    3.66734e+03   -9.57798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82529e+04    3.77297e+05    9.49651e+05   -5.81877e+04   -7.30320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12610e+04   -5.85797e+06    1.18321e+06   -4.67476e+06   -3.86037e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.11299e+02    4.12914e+01    5.39442e-06

           Step           Time
       47250000    94500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16233e+04    6.00062e+04    4.09230e+04    3.75057e+03   -9.66032e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81498e+04    3.77122e+05    9.47002e+05   -5.81973e+04   -7.30191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10472e+04   -5.86015e+06    1.17906e+06   -4.68109e+06   -3.86025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11994e+02   -2.11369e+02   -1.52036e+01    5.38231e-06

           Step           Time
       47255000    94510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18200e+04    6.07109e+04    4.14255e+04    3.62029e+03   -9.52212e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80708e+04    3.76677e+05    9.46925e+05   -5.80951e+04   -7.29937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11177e+04   -5.85662e+06    1.18828e+06   -4.66834e+06   -3.86023e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14434e+02   -2.10628e+02   -1.22140e+01    5.38192e-06

           Step           Time
       47260000    94520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20534e+04    5.99319e+04    4.12375e+04    3.64757e+03   -9.52510e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82543e+04    3.77476e+05    9.44486e+05   -5.81382e+04   -7.29759e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12866e+04   -5.85688e+06    1.18563e+06   -4.67125e+06   -3.86014e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13732e+02   -2.10940e+02   -5.43958e+01    5.43179e-06

           Step           Time
       47265000    94530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15837e+04    5.99993e+04    4.09109e+04    3.83692e+03   -9.37322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81503e+04    3.77514e+05    9.46297e+05   -5.81772e+04   -7.30009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09090e+04   -5.85844e+06    1.18374e+06   -4.67470e+06   -3.86001e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13234e+02   -2.11223e+02   -1.98888e+01    5.38652e-06

           Step           Time
       47270000    94540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15182e+04    5.98314e+04    4.11808e+04    3.78377e+03   -9.64034e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84700e+04    3.77247e+05    9.45329e+05   -5.80795e+04   -7.29937e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09129e+04   -5.85881e+06    1.18373e+06   -4.67508e+06   -3.85997e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.10515e+02   -3.10856e+01    5.27017e-06

           Step           Time
       47275000    94550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17419e+04    6.07709e+04    4.10185e+04    3.58597e+03   -9.72255e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82619e+04    3.76644e+05    9.45872e+05   -5.81565e+04   -7.29918e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12262e+04   -5.85793e+06    1.18352e+06   -4.67442e+06   -3.85982e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.11073e+02   -7.39462e+00    5.45255e-06

           Step           Time
       47280000    94560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14319e+04    6.02837e+04    4.12149e+04    3.69367e+03   -9.59217e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83670e+04    3.77653e+05    9.48752e+05   -5.81517e+04   -7.30506e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09372e+04   -5.86047e+06    1.18315e+06   -4.67732e+06   -3.85985e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.11038e+02   -1.42664e+01    5.47006e-06

           Step           Time
       47285000    94570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14489e+04    5.95857e+04    4.11894e+04    3.61408e+03   -9.78019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83211e+04    3.77480e+05    9.46499e+05   -5.81288e+04   -7.30923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10355e+04   -5.86796e+06    1.18295e+06   -4.68501e+06   -3.85973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13024e+02   -2.10872e+02   -6.99082e+01    5.33436e-06

           Step           Time
       47290000    94580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16371e+04    6.04082e+04    4.13030e+04    3.63048e+03   -9.67675e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81990e+04    3.77089e+05    9.50401e+05   -5.81563e+04   -7.30784e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11194e+04   -5.86189e+06    1.18646e+06   -4.67543e+06   -3.85958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13953e+02   -2.11071e+02    5.28340e+01    5.32329e-06

           Step           Time
       47295000    94590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18104e+04    6.01376e+04    4.13028e+04    3.57723e+03   -9.64035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83877e+04    3.76847e+05    9.51434e+05   -5.82559e+04   -7.31079e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11263e+04   -5.86406e+06    1.18435e+06   -4.67972e+06   -3.85944e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13393e+02   -2.11794e+02    7.47066e+01    5.30242e-06

           Step           Time
       47300000    94600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16181e+04    6.02901e+04    4.10183e+04    3.50857e+03   -9.73317e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83689e+04    3.77464e+05    9.49862e+05   -5.81436e+04   -7.30445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09526e+04   -5.85925e+06    1.18330e+06   -4.67595e+06   -3.85937e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13116e+02   -2.10979e+02    4.54482e+01    5.44267e-06

           Step           Time
       47305000    94610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21507e+04    5.99184e+04    4.12441e+04    3.67438e+03   -9.66141e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84444e+04    3.76437e+05    9.43938e+05   -5.81250e+04   -7.29889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09248e+04   -5.85995e+06    1.18585e+06   -4.67410e+06   -3.85935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13790e+02   -2.10844e+02   -2.32545e+01    5.34656e-06

           Step           Time
       47310000    94620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16019e+04    6.01821e+04    4.10244e+04    3.78619e+03   -9.70780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82182e+04    3.77180e+05    9.46511e+05   -5.81146e+04   -7.29977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11730e+04   -5.85792e+06    1.18563e+06   -4.67228e+06   -3.85931e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13733e+02   -2.10769e+02   -6.23083e+00    5.35397e-06

           Step           Time
       47315000    94630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13512e+04    6.03613e+04    4.09207e+04    3.59668e+03   -9.54903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83953e+04    3.76765e+05    9.48139e+05   -5.81296e+04   -7.30767e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10046e+04   -5.86482e+06    1.18050e+06   -4.68432e+06   -3.85920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12375e+02   -2.10878e+02   -1.13967e+01    5.30395e-06

Writing checkpoint, step 47315100 at Thu Sep 12 23:35:33 2024


           Step           Time
       47320000    94640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18598e+04    5.99165e+04    4.13347e+04    3.82653e+03   -9.72861e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82714e+04    3.77019e+05    9.50932e+05   -5.81745e+04   -7.30889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11737e+04   -5.86246e+06    1.18271e+06   -4.67975e+06   -3.85911e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.11203e+02    5.26280e+00    5.40517e-06

           Step           Time
       47325000    94650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15881e+04    6.05900e+04    4.10915e+04    3.70968e+03   -9.72131e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82090e+04    3.77241e+05    9.47685e+05   -5.81561e+04   -7.30235e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13033e+04   -5.85881e+06    1.18207e+06   -4.67674e+06   -3.85896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12791e+02   -2.11070e+02    3.89794e+01    5.46512e-06

           Step           Time
       47330000    94660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14086e+04    6.04247e+04    4.14482e+04    3.70521e+03   -9.66380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81500e+04    3.76810e+05    9.50465e+05   -5.82178e+04   -7.31043e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11945e+04   -5.86471e+06    1.18305e+06   -4.68166e+06   -3.85887e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.11518e+02    3.23526e+01    5.39007e-06

           Step           Time
       47335000    94670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14965e+04    6.00809e+04    4.12181e+04    3.68695e+03   -9.55292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83256e+04    3.77050e+05    9.54355e+05   -5.81712e+04   -7.31018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13203e+04   -5.86037e+06    1.18491e+06   -4.67546e+06   -3.85886e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13542e+02   -2.11179e+02    6.82283e+01    5.40504e-06

           Step           Time
       47340000    94680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14891e+04    5.92605e+04    4.13565e+04    3.70417e+03   -9.49543e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86015e+04    3.77189e+05    9.49557e+05   -5.81286e+04   -7.30927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11929e+04   -5.86455e+06    1.18276e+06   -4.68179e+06   -3.85876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12973e+02   -2.10871e+02    2.73146e+01    5.43466e-06

           Step           Time
       47345000    94690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14852e+04    6.00742e+04    4.10722e+04    3.66683e+03   -9.58664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80926e+04    3.77579e+05    9.46840e+05   -5.81476e+04   -7.30453e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12844e+04   -5.86217e+06    1.18439e+06   -4.67778e+06   -3.85863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13404e+02   -2.11009e+02   -2.41231e+01    5.34620e-06

           Step           Time
       47350000    94700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16707e+04    5.98016e+04    4.08809e+04    3.68131e+03   -9.45081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82045e+04    3.76862e+05    9.45487e+05   -5.82220e+04   -7.30312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10314e+04   -5.86317e+06    1.18260e+06   -4.68058e+06   -3.85863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12930e+02   -2.11548e+02   -5.69028e+01    5.40643e-06

           Step           Time
       47355000    94710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16026e+04    6.01182e+04    4.11680e+04    3.61385e+03   -9.67429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82784e+04    3.77921e+05    9.49737e+05   -5.81513e+04   -7.30778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12608e+04   -5.86190e+06    1.18265e+06   -4.67925e+06   -3.85847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12944e+02   -2.11035e+02   -2.07508e+01    5.46502e-06

           Step           Time
       47360000    94720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14678e+04    5.94293e+04    4.14348e+04    3.67009e+03   -9.68591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83788e+04    3.77387e+05    9.46879e+05   -5.81676e+04   -7.30590e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10968e+04   -5.86401e+06    1.18353e+06   -4.68048e+06   -3.85841e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13178e+02   -2.11153e+02    2.10567e+00    5.40167e-06

           Step           Time
       47365000    94730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.26028e+04    5.97998e+04    4.07784e+04    3.63035e+03   -9.74859e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80975e+04    3.77634e+05    9.47824e+05   -5.80991e+04   -7.30574e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10435e+04   -5.86217e+06    1.18175e+06   -4.68042e+06   -3.85827e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12706e+02   -2.10657e+02   -1.73001e+01    5.36163e-06

           Step           Time
       47370000    94740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20154e+04    5.99031e+04    4.10004e+04    3.67015e+03   -9.83835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82465e+04    3.77595e+05    9.53964e+05   -5.81183e+04   -7.31022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12263e+04   -5.86055e+06    1.18160e+06   -4.67895e+06   -3.85812e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12667e+02   -2.10796e+02    4.18175e+01    5.41674e-06

           Step           Time
       47375000    94750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16354e+04    5.97940e+04    4.16098e+04    3.71672e+03   -9.83524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83797e+04    3.77498e+05    9.42629e+05   -5.81005e+04   -7.30130e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11917e+04   -5.86278e+06    1.18253e+06   -4.68025e+06   -3.85814e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12913e+02   -2.10667e+02   -6.57128e+01    5.41968e-06

           Step           Time
       47380000    94760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13579e+04    6.04740e+04    4.14266e+04    3.50638e+03   -9.76758e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83468e+04    3.76353e+05    9.45489e+05   -5.81717e+04   -7.29829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12409e+04   -5.85804e+06    1.18504e+06   -4.67300e+06   -3.85804e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13576e+02   -2.11183e+02    1.44106e+01    5.36480e-06

           Step           Time
       47385000    94770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11741e+04    5.99373e+04    4.10203e+04    3.66121e+03   -9.73858e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84486e+04    3.77298e+05    9.52322e+05   -5.81344e+04   -7.31422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08091e+04   -5.86742e+06    1.18161e+06   -4.68581e+06   -3.85796e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.10913e+02    4.20942e+01    5.38655e-06

           Step           Time
       47390000    94780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12308e+04    5.97716e+04    4.12944e+04    3.63659e+03   -9.70789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82551e+04    3.78010e+05    9.44619e+05   -5.81217e+04   -7.30424e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09030e+04   -5.86435e+06    1.18090e+06   -4.68345e+06   -3.85783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12481e+02   -2.10820e+02   -7.58735e+01    5.37112e-06

           Step           Time
       47395000    94790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14339e+04    6.00316e+04    4.11969e+04    3.60427e+03   -1.00560e+04
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82020e+04    3.77326e+05    9.48769e+05   -5.81181e+04   -7.30656e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12020e+04   -5.86297e+06    1.18423e+06   -4.67874e+06   -3.85780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13361e+02   -2.10794e+02    2.03875e+00    5.38068e-06

           Step           Time
       47400000    94800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15983e+04    6.01201e+04    4.14656e+04    3.73085e+03   -9.60716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82657e+04    3.76842e+05    9.45327e+05   -5.81674e+04   -7.29994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13158e+04   -5.85905e+06    1.18356e+06   -4.67549e+06   -3.85763e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13185e+02   -2.11152e+02    2.67570e+01    5.35926e-06

           Step           Time
       47405000    94810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20042e+04    5.99720e+04    4.09871e+04    3.61261e+03   -9.76761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80754e+04    3.76828e+05    9.49969e+05   -5.82109e+04   -7.30981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08322e+04   -5.86551e+06    1.18306e+06   -4.68244e+06   -3.85760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13054e+02   -2.11468e+02    1.95196e+01    5.43539e-06

           Step           Time
       47410000    94820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19510e+04    6.00323e+04    4.10504e+04    3.66116e+03   -9.67499e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81076e+04    3.77040e+05    9.42078e+05   -5.81375e+04   -7.29831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10215e+04   -5.86118e+06    1.18546e+06   -4.67573e+06   -3.85753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13687e+02   -2.10935e+02   -1.12307e+02    5.30446e-06

           Step           Time
       47415000    94830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16139e+04    6.06723e+04    4.10677e+04    3.84035e+03   -9.55124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82753e+04    3.76861e+05    9.46577e+05   -5.81168e+04   -7.30329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10035e+04   -5.86105e+06    1.18614e+06   -4.67490e+06   -3.85746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13868e+02   -2.10785e+02    2.50103e+00    5.30422e-06

           Step           Time
       47420000    94840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15525e+04    6.06282e+04    4.11127e+04    3.67203e+03   -9.68355e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81093e+04    3.76197e+05    9.48677e+05   -5.81455e+04   -7.30793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09403e+04   -5.86487e+06    1.18392e+06   -4.68095e+06   -3.85736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13279e+02   -2.10993e+02   -6.45967e+00    5.40941e-06

           Step           Time
       47425000    94850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20380e+04    5.94589e+04    4.09245e+04    3.65127e+03   -9.70234e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81458e+04    3.77666e+05    9.47736e+05   -5.81661e+04   -7.30617e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06758e+04   -5.86374e+06    1.18235e+06   -4.68139e+06   -3.85728e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12865e+02   -2.11143e+02   -3.88515e+01    5.34840e-06

           Step           Time
       47430000    94860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19544e+04    5.99614e+04    4.09622e+04    3.54940e+03   -9.71570e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81697e+04    3.77449e+05    9.41933e+05   -5.81567e+04   -7.29618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13793e+04   -5.85869e+06    1.18600e+06   -4.67269e+06   -3.85721e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13831e+02   -2.11075e+02   -6.84415e+01    5.40019e-06

           Step           Time
       47435000    94870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14057e+04    6.07926e+04    4.12448e+04    3.67708e+03   -9.75403e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82471e+04    3.77466e+05    9.47852e+05   -5.82385e+04   -7.30322e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12488e+04   -5.85927e+06    1.18203e+06   -4.67724e+06   -3.85699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12781e+02   -2.11668e+02    2.14825e+01    5.36808e-06

           Step           Time
       47440000    94880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10857e+04    5.96284e+04    4.10322e+04    3.58484e+03   -9.65811e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.86848e+04    3.76587e+05    9.48316e+05   -5.81224e+04   -7.30618e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10685e+04   -5.86397e+06    1.18018e+06   -4.68379e+06   -3.85702e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12292e+02   -2.10825e+02    5.65866e+01    5.44242e-06

           Step           Time
       47445000    94890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17338e+04    5.95532e+04    4.08842e+04    3.60164e+03   -9.63506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83661e+04    3.77304e+05    9.43864e+05   -5.81679e+04   -7.29926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05320e+04   -5.86123e+06    1.18271e+06   -4.67851e+06   -3.85698e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12960e+02   -2.11156e+02   -4.61626e+01    5.29488e-06

           Step           Time
       47450000    94900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12976e+04    6.04343e+04    4.12694e+04    3.66920e+03   -9.66238e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82653e+04    3.76915e+05    9.48778e+05   -5.82253e+04   -7.30556e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11464e+04   -5.86168e+06    1.18247e+06   -4.67921e+06   -3.85685e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.11572e+02    4.07073e+01    5.28323e-06

           Step           Time
       47455000    94910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12391e+04    5.98110e+04    4.10949e+04    3.66247e+03   -9.81591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83121e+04    3.77379e+05    9.49513e+05   -5.82421e+04   -7.31150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11093e+04   -5.86743e+06    1.18604e+06   -4.68139e+06   -3.85673e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13842e+02   -2.11694e+02    3.96448e+01    5.37356e-06

           Step           Time
       47460000    94920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13111e+04    6.00397e+04    4.12850e+04    3.62774e+03   -9.76668e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83151e+04    3.76372e+05    9.50306e+05   -5.81550e+04   -7.30847e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13814e+04   -5.86376e+06    1.18124e+06   -4.68251e+06   -3.85655e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12572e+02   -2.11062e+02    2.71897e+01    5.33024e-06

           Step           Time
       47465000    94930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18927e+04    6.01817e+04    4.11452e+04    3.82909e+03   -9.63951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81391e+04    3.77393e+05    9.46751e+05   -5.81370e+04   -7.30120e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09815e+04   -5.85866e+06    1.18471e+06   -4.67395e+06   -3.85653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13490e+02   -2.10931e+02   -3.49677e+01    5.30870e-06

           Step           Time
       47470000    94940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16159e+04    6.03619e+04    4.10257e+04    3.68975e+03   -9.59727e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81655e+04    3.76600e+05    9.45966e+05   -5.80896e+04   -7.30071e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10906e+04   -5.85988e+06    1.18149e+06   -4.67840e+06   -3.85637e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12637e+02   -2.10588e+02   -6.08842e+01    5.32786e-06

           Step           Time
       47475000    94950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16256e+04    6.02962e+04    4.11316e+04    3.69338e+03   -9.63381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81242e+04    3.77245e+05    9.51320e+05   -5.80636e+04   -7.30778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12156e+04   -5.86082e+06    1.18380e+06   -4.67702e+06   -3.85625e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.10400e+02    7.32394e+00    5.39299e-06

           Step           Time
       47480000    94960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14492e+04    6.01355e+04    4.12199e+04    3.68746e+03   -9.63175e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82186e+04    3.76671e+05    9.46711e+05   -5.81467e+04   -7.30324e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11342e+04   -5.86179e+06    1.18426e+06   -4.67752e+06   -3.85622e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13371e+02   -2.11002e+02    1.76204e+00    5.32169e-06

Writing checkpoint, step 47483700 at Thu Sep 12 23:50:34 2024


           Step           Time
       47485000    94970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19135e+04    6.08952e+04    4.11321e+04    3.68898e+03   -9.73095e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80655e+04    3.77274e+05    9.49281e+05   -5.81838e+04   -7.30729e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11691e+04   -5.86179e+06    1.18282e+06   -4.67897e+06   -3.85603e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12988e+02   -2.11271e+02    3.33956e-01    5.40081e-06

           Step           Time
       47490000    94980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16514e+04    6.04452e+04    4.11006e+04    3.67024e+03   -9.71327e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81075e+04    3.76830e+05    9.39795e+05   -5.81671e+04   -7.28986e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12372e+04   -5.85490e+06    1.18198e+06   -4.67293e+06   -3.85600e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12766e+02   -2.11150e+02   -7.22401e+01    5.40280e-06

           Step           Time
       47495000    94990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17802e+04    6.07145e+04    4.07707e+04    3.68956e+03   -9.63600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82796e+04    3.76683e+05    9.45006e+05   -5.81688e+04   -7.29926e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10651e+04   -5.85907e+06    1.18306e+06   -4.67602e+06   -3.85582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13052e+02   -2.11162e+02   -1.60791e+01    5.31834e-06

           Step           Time
       47500000    95000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16704e+04    6.03897e+04    4.14486e+04    3.77908e+03   -9.63028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83791e+04    3.77545e+05    9.44604e+05   -5.81439e+04   -7.30167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12879e+04   -5.86034e+06    1.18340e+06   -4.67694e+06   -3.85569e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13143e+02   -2.10982e+02   -2.78696e+01    5.36559e-06

           Step           Time
       47505000    95010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15418e+04    6.05984e+04    4.07858e+04    3.62788e+03   -9.64568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81965e+04    3.77356e+05    9.47990e+05   -5.81410e+04   -7.30612e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11431e+04   -5.86267e+06    1.18070e+06   -4.68197e+06   -3.85565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12429e+02   -2.10960e+02   -5.05148e+01    5.37121e-06

           Step           Time
       47510000    95020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16217e+04    6.00829e+04    4.10561e+04    3.46038e+03   -9.65172e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82665e+04    3.77308e+05    9.51768e+05   -5.81495e+04   -7.30732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10695e+04   -5.86049e+06    1.18186e+06   -4.67863e+06   -3.85558e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12735e+02   -2.11022e+02    5.91000e+01    5.36834e-06

           Step           Time
       47515000    95030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19042e+04    5.95058e+04    4.12676e+04    3.73340e+03   -9.60782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81212e+04    3.77235e+05    9.50286e+05   -5.81351e+04   -7.30817e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11499e+04   -5.86271e+06    1.17904e+06   -4.68367e+06   -3.85550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11988e+02   -2.10918e+02   -1.08005e+01    5.33088e-06

           Step           Time
       47520000    95040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16520e+04    5.98254e+04    4.12446e+04    3.72665e+03   -9.58772e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81209e+04    3.76907e+05    9.49157e+05   -5.81408e+04   -7.30514e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05836e+04   -5.86165e+06    1.18400e+06   -4.67766e+06   -3.85547e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13300e+02   -2.10959e+02    9.08768e+00    5.31232e-06

           Step           Time
       47525000    95050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13579e+04    6.02154e+04    4.11764e+04    3.65593e+03   -9.54067e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81863e+04    3.77603e+05    9.47923e+05   -5.81412e+04   -7.30608e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11003e+04   -5.86255e+06    1.18241e+06   -4.68014e+06   -3.85535e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12881e+02   -2.10962e+02   -1.98040e+01    5.44478e-06

           Step           Time
       47530000    95060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12961e+04    6.02420e+04    4.09341e+04    3.63503e+03   -9.62259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82683e+04    3.77622e+05    9.47687e+05   -5.82607e+04   -7.30938e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10162e+04   -5.86656e+06    1.18181e+06   -4.68475e+06   -3.85517e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12722e+02   -2.11829e+02   -3.32573e+00    5.32000e-06

           Step           Time
       47535000    95070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18050e+04    6.02109e+04    4.07612e+04    3.61343e+03   -9.49524e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83114e+04    3.77278e+05    9.49507e+05   -5.80691e+04   -7.30791e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08671e+04   -5.86312e+06    1.18381e+06   -4.67932e+06   -3.85515e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13250e+02   -2.10440e+02   -1.09237e+01    5.35848e-06

           Step           Time
       47540000    95080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18823e+04    6.04989e+04    4.08905e+04    3.76908e+03   -9.45144e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79556e+04    3.77814e+05    9.44048e+05   -5.81419e+04   -7.29860e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11917e+04   -5.85814e+06    1.18321e+06   -4.67493e+06   -3.85496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13093e+02   -2.10967e+02   -3.78791e+01    5.37467e-06

           Step           Time
       47545000    95090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13744e+04    5.92920e+04    4.12282e+04    3.68285e+03   -9.75354e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80883e+04    3.78200e+05    9.45606e+05   -5.81371e+04   -7.30317e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08015e+04   -5.86279e+06    1.18041e+06   -4.68237e+06   -3.85500e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12352e+02   -2.10932e+02   -4.69648e+01    5.44176e-06

           Step           Time
       47550000    95100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15266e+04    5.99372e+04    4.11857e+04    3.63556e+03   -9.84041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81775e+04    3.77462e+05    9.48213e+05   -5.81659e+04   -7.30721e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06731e+04   -5.86440e+06    1.18170e+06   -4.68271e+06   -3.85492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12692e+02   -2.11141e+02    1.27068e+01    5.25826e-06

           Step           Time
       47555000    95110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20085e+04    6.06591e+04    4.11617e+04    3.66873e+03   -9.61925e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81649e+04    3.77147e+05    9.46178e+05   -5.81106e+04   -7.29946e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11076e+04   -5.85710e+06    1.18168e+06   -4.67541e+06   -3.85473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12689e+02   -2.10740e+02   -2.87867e+01    5.34947e-06

           Step           Time
       47560000    95120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15436e+04    6.00904e+04    4.07279e+04    3.69253e+03   -9.53521e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81651e+04    3.77556e+05    9.42970e+05   -5.80593e+04   -7.29595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11106e+04   -5.85769e+06    1.18440e+06   -4.67329e+06   -3.85480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13407e+02   -2.10369e+02   -4.62802e+01    5.40757e-06

           Step           Time
       47565000    95130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16890e+04    6.05988e+04    4.12290e+04    3.67992e+03   -9.73021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80901e+04    3.77728e+05    9.46391e+05   -5.81232e+04   -7.30350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11430e+04   -5.86081e+06    1.18400e+06   -4.67681e+06   -3.85473e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13302e+02   -2.10832e+02   -2.20722e+01    5.41205e-06

           Step           Time
       47570000    95140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18908e+04    6.03642e+04    4.09695e+04    3.88331e+03   -9.67617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81163e+04    3.77588e+05    9.50422e+05   -5.80703e+04   -7.30551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13034e+04   -5.85872e+06    1.18377e+06   -4.67495e+06   -3.85449e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13240e+02   -2.10448e+02    2.55644e+01    5.40366e-06

           Step           Time
       47575000    95150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16249e+04    5.98908e+04    4.10991e+04    3.49003e+03   -9.45280e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82873e+04    3.77697e+05    9.47704e+05   -5.81457e+04   -7.30436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07358e+04   -5.86143e+06    1.17940e+06   -4.68203e+06   -3.85443e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12084e+02   -2.10994e+02   -1.37202e+00    5.37949e-06

           Step           Time
       47580000    95160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17169e+04    6.00201e+04    4.08613e+04    3.47779e+03   -9.50267e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81405e+04    3.77716e+05    9.46332e+05   -5.81367e+04   -7.30818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08689e+04   -5.86669e+06    1.18443e+06   -4.68226e+06   -3.85439e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13415e+02   -2.10929e+02   -5.66137e+01    5.40554e-06

           Step           Time
       47585000    95170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10737e+04    6.04038e+04    4.08052e+04    3.88186e+03   -9.46069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85461e+04    3.77813e+05    9.45279e+05   -5.81565e+04   -7.30276e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09501e+04   -5.86163e+06    1.17958e+06   -4.68205e+06   -3.85431e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12132e+02   -2.11073e+02    2.18868e+01    5.37234e-06

           Step           Time
       47590000    95180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14980e+04    6.06146e+04    4.06738e+04    3.69220e+03   -9.60523e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81887e+04    3.77256e+05    9.47390e+05   -5.80926e+04   -7.30287e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11784e+04   -5.86008e+06    1.18415e+06   -4.67593e+06   -3.85424e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13340e+02   -2.10610e+02   -5.49515e+00    5.49465e-06

           Step           Time
       47595000    95190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16506e+04    6.02984e+04    4.12501e+04    3.68018e+03   -9.62506e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81604e+04    3.77319e+05    9.51037e+05   -5.81335e+04   -7.30446e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14407e+04   -5.85739e+06    1.17894e+06   -4.67844e+06   -3.85406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11964e+02   -2.10906e+02    2.84385e+01    5.39267e-06

           Step           Time
       47600000    95200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13570e+04    5.99961e+04    4.11997e+04    3.48797e+03   -9.43065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83982e+04    3.77691e+05    9.52715e+05   -5.81319e+04   -7.31031e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11875e+04   -5.86184e+06    1.18177e+06   -4.68006e+06   -3.85406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12712e+02   -2.10895e+02    6.43107e+01    5.35125e-06

           Step           Time
       47605000    95210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15634e+04    5.97268e+04    4.10800e+04    3.62975e+03   -9.56852e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82998e+04    3.77436e+05    9.44814e+05   -5.81645e+04   -7.30128e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12406e+04   -5.86122e+06    1.18037e+06   -4.68085e+06   -3.85403e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12340e+02   -2.11131e+02   -1.82103e-01    5.29414e-06

           Step           Time
       47610000    95220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16677e+04    6.05954e+04    4.10298e+04    3.71716e+03   -9.46099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80693e+04    3.77978e+05    9.47239e+05   -5.80544e+04   -7.30219e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12234e+04   -5.85819e+06    1.17961e+06   -4.67857e+06   -3.85390e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12141e+02   -2.10333e+02   -2.03898e+01    5.32771e-06

           Step           Time
       47615000    95230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14944e+04    5.97308e+04    4.10291e+04    3.73324e+03   -9.59468e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82908e+04    3.77238e+05    9.43302e+05   -5.81440e+04   -7.29806e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15137e+04   -5.85947e+06    1.18174e+06   -4.67773e+06   -3.85380e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12703e+02   -2.10982e+02   -5.36230e+01    5.36461e-06

           Step           Time
       47620000    95240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14957e+04    6.03172e+04    4.12339e+04    3.74621e+03   -9.69038e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82145e+04    3.76977e+05    9.46644e+05   -5.81078e+04   -7.29944e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14709e+04   -5.85714e+06    1.18142e+06   -4.67571e+06   -3.85375e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12619e+02   -2.10720e+02   -2.66733e+00    5.42017e-06

           Step           Time
       47625000    95250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19004e+04    6.04611e+04    4.10378e+04    3.87023e+03   -9.58019e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84609e+04    3.76667e+05    9.49318e+05   -5.81138e+04   -7.30855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07668e+04   -5.86376e+06    1.18587e+06   -4.67789e+06   -3.85356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13796e+02   -2.10763e+02    3.53268e+01    5.36806e-06

           Step           Time
       47630000    95260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20238e+04    6.03260e+04    4.10362e+04    3.47424e+03   -9.54897e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80620e+04    3.77633e+05    9.48623e+05   -5.81851e+04   -7.30286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10389e+04   -5.85838e+06    1.18093e+06   -4.67744e+06   -3.85349e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12490e+02   -2.11280e+02    3.22619e+01    5.38969e-06

           Step           Time
       47635000    95270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19558e+04    6.02218e+04    4.12928e+04    3.68174e+03   -9.63571e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82469e+04    3.77657e+05    9.46177e+05   -5.81745e+04   -7.30551e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10287e+04   -5.86306e+06    1.18513e+06   -4.67793e+06   -3.85339e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13600e+02   -2.11203e+02    1.91276e+00    5.34362e-06

           Step           Time
       47640000    95280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15807e+04    5.91407e+04    4.09026e+04    3.71702e+03   -9.66470e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82535e+04    3.77918e+05    9.46091e+05   -5.81982e+04   -7.30841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10569e+04   -5.86762e+06    1.18116e+06   -4.68646e+06   -3.85333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12549e+02   -2.11376e+02   -3.15672e+01    5.34381e-06

           Step           Time
       47645000    95290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14202e+04    6.04761e+04    4.08850e+04    3.76706e+03   -9.50640e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83273e+04    3.77685e+05    9.44521e+05   -5.81120e+04   -7.29695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15946e+04   -5.85589e+06    1.18210e+06   -4.67379e+06   -3.85319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.10750e+02   -2.62379e+01    5.29367e-06

           Step           Time
       47650000    95300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14352e+04    5.99215e+04    4.10624e+04    3.67767e+03   -9.71603e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82016e+04    3.77285e+05    9.49853e+05   -5.81890e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12709e+04   -5.86294e+06    1.18089e+06   -4.68206e+06   -3.85317e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12477e+02   -2.11309e+02    7.66518e+00    5.31576e-06

Writing checkpoint, step 47652300 at Fri Sep 13 00:05:34 2024


           Step           Time
       47655000    95310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18696e+04    6.02443e+04    4.10793e+04    3.71569e+03   -9.43554e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81052e+04    3.77407e+05    9.49712e+05   -5.81377e+04   -7.30519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11308e+04   -5.85950e+06    1.18588e+06   -4.67362e+06   -3.85310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13797e+02   -2.10936e+02    5.42100e+01    5.44054e-06

           Step           Time
       47660000    95320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18118e+04    6.03913e+04    4.10517e+04    3.67556e+03   -9.66364e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81507e+04    3.76539e+05    9.45449e+05   -5.81836e+04   -7.30066e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12953e+04   -5.86014e+06    1.17918e+06   -4.68096e+06   -3.85301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12027e+02   -2.11270e+02   -1.57031e+01    5.36209e-06

           Step           Time
       47665000    95330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17290e+04    5.97978e+04    4.09135e+04    3.60634e+03   -9.58167e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83898e+04    3.76842e+05    9.44956e+05   -5.80843e+04   -7.30063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10953e+04   -5.86096e+06    1.18088e+06   -4.68008e+06   -3.85288e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12476e+02   -2.10550e+02   -3.09902e+01    5.36844e-06

           Step           Time
       47670000    95340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17503e+04    5.93078e+04    4.08936e+04    3.69756e+03   -9.64013e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82634e+04    3.77529e+05    9.45935e+05   -5.81609e+04   -7.30571e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07231e+04   -5.86541e+06    1.18280e+06   -4.68261e+06   -3.85284e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.11105e+02   -5.60914e+01    5.36855e-06

           Step           Time
       47675000    95350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16425e+04    6.02702e+04    4.12365e+04    3.63055e+03   -9.75262e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85431e+04    3.77699e+05    9.51501e+05   -5.80842e+04   -7.30174e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12834e+04   -5.85377e+06    1.18383e+06   -4.66994e+06   -3.85279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13257e+02   -2.10549e+02    7.08690e+01    5.47750e-06

           Step           Time
       47680000    95360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16003e+04    6.02275e+04    4.12499e+04    3.84803e+03   -9.55586e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84964e+04    3.77601e+05    9.45490e+05   -5.81991e+04   -7.30290e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10860e+04   -5.86105e+06    1.18526e+06   -4.67579e+06   -3.85266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13636e+02   -2.11381e+02   -1.29765e+01    5.39220e-06

           Step           Time
       47685000    95370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19691e+04    6.04229e+04    4.12431e+04    3.73122e+03   -9.73307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83777e+04    3.77729e+05    9.45978e+05   -5.81325e+04   -7.29978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09616e+04   -5.85723e+06    1.18411e+06   -4.67312e+06   -3.85263e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13331e+02   -2.10899e+02   -5.49755e+00    5.39291e-06

           Step           Time
       47690000    95380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15925e+04    6.04845e+04    4.12237e+04    3.83214e+03   -9.58798e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81502e+04    3.76771e+05    9.48262e+05   -5.81011e+04   -7.30229e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11098e+04   -5.85855e+06    1.18227e+06   -4.67629e+06   -3.85248e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12843e+02   -2.10671e+02    1.67872e+00    5.33201e-06

           Step           Time
       47695000    95390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20534e+04    5.94741e+04    4.10399e+04    3.71765e+03   -9.48163e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81495e+04    3.77364e+05    9.44233e+05   -5.81569e+04   -7.30047e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10174e+04   -5.86106e+06    1.18016e+06   -4.68090e+06   -3.85244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12285e+02   -2.11076e+02   -7.00004e+01    5.35379e-06

           Step           Time
       47700000    95400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11232e+04    6.07219e+04    4.10868e+04    3.69128e+03   -9.69547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84314e+04    3.77980e+05    9.45334e+05   -5.82106e+04   -7.30342e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08385e+04   -5.86211e+06    1.18445e+06   -4.67767e+06   -3.85233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13420e+02   -2.11466e+02    2.06526e+01    5.34648e-06

           Step           Time
       47705000    95410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16638e+04    6.03796e+04    4.09788e+04    3.70244e+03   -9.54055e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83187e+04    3.76804e+05    9.42791e+05   -5.81678e+04   -7.29645e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09570e+04   -5.85856e+06    1.18473e+06   -4.67383e+06   -3.85224e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13494e+02   -2.11155e+02   -2.34642e+01    5.30910e-06

           Step           Time
       47710000    95420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12893e+04    6.08286e+04    4.09842e+04    3.51463e+03   -9.64650e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84494e+04    3.76711e+05    9.49890e+05   -5.82099e+04   -7.30687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09249e+04   -5.86213e+06    1.18482e+06   -4.67731e+06   -3.85219e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13518e+02   -2.11460e+02    8.21012e+01    5.38782e-06

           Step           Time
       47715000    95430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18175e+04    6.02778e+04    4.11765e+04    3.65967e+03   -9.74761e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84397e+04    3.77577e+05    9.42802e+05   -5.81042e+04   -7.29480e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10945e+04   -5.85581e+06    1.18346e+06   -4.67235e+06   -3.85210e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13159e+02   -2.10694e+02   -3.05285e+01    5.37143e-06

           Step           Time
       47720000    95440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18503e+04    5.92671e+04    4.10844e+04    3.72937e+03   -9.64180e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81587e+04    3.78035e+05    9.48534e+05   -5.81538e+04   -7.30738e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10932e+04   -5.86343e+06    1.18090e+06   -4.68252e+06   -3.85208e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12482e+02   -2.11054e+02   -9.35123e-01    5.42343e-06

           Step           Time
       47725000    95450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19595e+04    6.01493e+04    4.11688e+04    3.55067e+03   -9.68867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80460e+04    3.78406e+05    9.47924e+05   -5.81744e+04   -7.30158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10123e+04   -5.85722e+06    1.18506e+06   -4.67217e+06   -3.85194e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13581e+02   -2.11203e+02    1.49848e+00    5.29025e-06

           Step           Time
       47730000    95460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19201e+04    6.02348e+04    4.10241e+04    3.65855e+03   -9.73865e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79712e+04    3.78033e+05    9.51833e+05   -5.82002e+04   -7.31095e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11636e+04   -5.86306e+06    1.17689e+06   -4.68616e+06   -3.85181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11421e+02   -2.11390e+02    3.98923e+01    5.31414e-06

           Step           Time
       47735000    95470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14025e+04    6.07583e+04    4.13038e+04    3.74668e+03   -9.72424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80637e+04    3.78047e+05    9.47557e+05   -5.81801e+04   -7.30489e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09591e+04   -5.86096e+06    1.18495e+06   -4.67602e+06   -3.85174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13551e+02   -2.11244e+02    3.30622e+01    5.29102e-06

           Step           Time
       47740000    95480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16049e+04    6.12988e+04    4.10010e+04    3.68642e+03   -9.63670e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83229e+04    3.77729e+05    9.46305e+05   -5.80800e+04   -7.30349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09581e+04   -5.86030e+06    1.18594e+06   -4.67436e+06   -3.85160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13815e+02   -2.10518e+02    1.29614e+01    5.28472e-06

           Step           Time
       47745000    95490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16780e+04    5.98720e+04    4.10287e+04    3.79000e+03   -9.47927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83292e+04    3.78230e+05    9.45690e+05   -5.80560e+04   -7.29839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11246e+04   -5.85619e+06    1.18105e+06   -4.67513e+06   -3.85156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12521e+02   -2.10345e+02    5.84150e+00    5.23732e-06

           Step           Time
       47750000    95500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21393e+04    5.97323e+04    4.14013e+04    3.77442e+03   -9.72011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81499e+04    3.77204e+05    9.49475e+05   -5.81388e+04   -7.30679e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09128e+04   -5.86186e+06    1.18352e+06   -4.67834e+06   -3.85156e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13174e+02   -2.10944e+02   -4.87281e+00    5.36822e-06

           Step           Time
       47755000    95510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19809e+04    6.03792e+04    4.13006e+04    3.87571e+03   -9.69762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80731e+04    3.77585e+05    9.48244e+05   -5.81489e+04   -7.30321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10991e+04   -5.85852e+06    1.18357e+06   -4.67496e+06   -3.85137e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13187e+02   -2.11018e+02   -7.75225e+00    5.45871e-06

           Step           Time
       47760000    95520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16141e+04    5.95308e+04    4.09530e+04    3.60822e+03   -9.65461e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84020e+04    3.77106e+05    9.44436e+05   -5.81589e+04   -7.30522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11085e+04   -5.86628e+06    1.18014e+06   -4.68614e+06   -3.85136e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12279e+02   -2.11090e+02   -3.87093e+01    5.32187e-06

           Step           Time
       47765000    95530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19626e+04    5.97134e+04    4.07734e+04    3.82380e+03   -9.68033e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83700e+04    3.77293e+05    9.49736e+05   -5.81348e+04   -7.30445e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13774e+04   -5.85922e+06    1.18091e+06   -4.67831e+06   -3.85132e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12484e+02   -2.10915e+02    2.29246e+01    5.32772e-06

           Step           Time
       47770000    95540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17811e+04    5.98887e+04    4.11458e+04    3.61511e+03   -9.39142e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81364e+04    3.78367e+05    9.46704e+05   -5.81402e+04   -7.30148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11351e+04   -5.85824e+06    1.18264e+06   -4.67560e+06   -3.85124e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12941e+02   -2.10955e+02    5.75000e-01    5.33082e-06

           Step           Time
       47775000    95550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16276e+04    6.01410e+04    4.08825e+04    3.73433e+03   -9.48872e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82946e+04    3.77525e+05    9.47613e+05   -5.81524e+04   -7.30337e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08037e+04   -5.86039e+06    1.18073e+06   -4.67966e+06   -3.85110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12435e+02   -2.11043e+02   -1.32604e-01    5.20326e-06

           Step           Time
       47780000    95560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17114e+04    6.05431e+04    4.08018e+04    3.74100e+03   -9.67111e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83968e+04    3.76767e+05    9.46068e+05   -5.81529e+04   -7.29972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10711e+04   -5.85844e+06    1.17980e+06   -4.67864e+06   -3.85095e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12191e+02   -2.11047e+02   -9.30169e+00    5.34558e-06

           Step           Time
       47785000    95570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13909e+04    6.00132e+04    4.09641e+04    3.78044e+03   -9.54576e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84238e+04    3.77881e+05    9.49067e+05   -5.81191e+04   -7.30382e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11953e+04   -5.85877e+06    1.18185e+06   -4.67692e+06   -3.85089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12734e+02   -2.10802e+02    2.15831e+01    5.36051e-06

           Step           Time
       47790000    95580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15971e+04    6.00609e+04    4.05958e+04    3.59883e+03   -9.53757e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82672e+04    3.76877e+05    9.50215e+05   -5.81272e+04   -7.30744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11125e+04   -5.86278e+06    1.18254e+06   -4.68025e+06   -3.85078e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12914e+02   -2.10861e+02    2.27285e+01    5.34549e-06

           Step           Time
       47795000    95590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16081e+04    6.04323e+04    4.12356e+04    3.52254e+03   -9.45878e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82252e+04    3.77083e+05    9.44120e+05   -5.80882e+04   -7.29901e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08407e+04   -5.85949e+06    1.18271e+06   -4.67678e+06   -3.85075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12961e+02   -2.10578e+02   -4.08430e+01    5.24001e-06

           Step           Time
       47800000    95600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18501e+04    6.04538e+04    4.07028e+04    3.62381e+03   -9.54087e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81488e+04    3.77182e+05    9.47758e+05   -5.80581e+04   -7.30381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11798e+04   -5.86051e+06    1.18294e+06   -4.67757e+06   -3.85063e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13020e+02   -2.10360e+02   -3.47486e+01    5.39907e-06

           Step           Time
       47805000    95610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12908e+04    6.05080e+04    4.10844e+04    3.63230e+03   -9.71608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84045e+04    3.77378e+05    9.49309e+05   -5.81615e+04   -7.30752e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08779e+04   -5.86292e+06    1.18300e+06   -4.67992e+06   -3.85052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13037e+02   -2.11109e+02    6.60925e+01    5.31352e-06

           Step           Time
       47810000    95620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18283e+04    5.96942e+04    4.09382e+04    3.69480e+03   -9.60338e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80889e+04    3.77768e+05    9.45675e+05   -5.81524e+04   -7.30444e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10989e+04   -5.86341e+06    1.18388e+06   -4.67953e+06   -3.85050e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13270e+02   -2.11043e+02   -4.37528e+01    5.34583e-06

           Step           Time
       47815000    95630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15674e+04    6.06968e+04    4.08617e+04    3.68781e+03   -9.71380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82090e+04    3.77894e+05    9.48519e+05   -5.80750e+04   -7.30663e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13324e+04   -5.86165e+06    1.18424e+06   -4.67742e+06   -3.85040e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13363e+02   -2.10482e+02   -2.81024e+00    5.32915e-06

Writing checkpoint, step 47819400 at Fri Sep 13 00:20:33 2024


           Step           Time
       47820000    95640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15235e+04    6.03023e+04    4.06867e+04    3.79012e+03   -9.53424e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81237e+04    3.77585e+05    9.49576e+05   -5.82823e+04   -7.30859e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11032e+04   -5.86372e+06    1.18001e+06   -4.68371e+06   -3.85025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12245e+02   -2.11986e+02    4.55229e+01    5.34293e-06

           Step           Time
       47825000    95650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14132e+04    6.07006e+04    4.04465e+04    3.51440e+03   -9.31971e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83377e+04    3.77516e+05    9.48393e+05   -5.81422e+04   -7.30647e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10604e+04   -5.86255e+06    1.18424e+06   -4.67831e+06   -3.85025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13365e+02   -2.10969e+02    4.73158e+01    5.31154e-06

           Step           Time
       47830000    95660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12198e+04    5.95245e+04    4.06462e+04    3.79281e+03   -9.47390e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83068e+04    3.78115e+05    9.46580e+05   -5.81834e+04   -7.30523e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11865e+04   -5.86352e+06    1.18184e+06   -4.68168e+06   -3.85009e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12728e+02   -2.11268e+02   -1.43781e+01    5.29979e-06

           Step           Time
       47835000    95670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12697e+04    5.90798e+04    4.09279e+04    3.68171e+03   -9.55596e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83745e+04    3.78488e+05    9.47161e+05   -5.81251e+04   -7.30484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10101e+04   -5.86252e+06    1.18184e+06   -4.68069e+06   -3.85003e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12729e+02   -2.10845e+02    1.92643e+01    5.29394e-06

           Step           Time
       47840000    95680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13672e+04    5.95418e+04    4.13523e+04    3.46292e+03   -9.57386e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83422e+04    3.78689e+05    9.51978e+05   -5.81062e+04   -7.31568e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12041e+04   -5.86742e+06    1.18222e+06   -4.68520e+06   -3.84990e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12830e+02   -2.10709e+02    2.64658e+01    5.19004e-06

           Step           Time
       47845000    95690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17119e+04    6.01078e+04    4.12838e+04    3.66479e+03   -9.65065e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80957e+04    3.78069e+05    9.46263e+05   -5.81516e+04   -7.29909e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09740e+04   -5.85673e+06    1.18498e+06   -4.67175e+06   -3.84996e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13560e+02   -2.11037e+02   -2.80102e+01    5.35599e-06

           Step           Time
       47850000    95700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15125e+04    6.02755e+04    4.06761e+04    3.71518e+03   -9.60912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83049e+04    3.78054e+05    9.47561e+05   -5.81877e+04   -7.30707e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10711e+04   -5.86370e+06    1.18299e+06   -4.68071e+06   -3.84973e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13033e+02   -2.11299e+02    2.47010e+01    5.36545e-06

           Step           Time
       47855000    95710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20811e+04    6.04416e+04    4.09059e+04    3.71765e+03   -9.50416e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82780e+04    3.77581e+05    9.47593e+05   -5.81406e+04   -7.30417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09465e+04   -5.86027e+06    1.18884e+06   -4.67143e+06   -3.84967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14582e+02   -2.10957e+02   -2.26824e+01    5.35456e-06

           Step           Time
       47860000    95720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16267e+04    5.97662e+04    4.12110e+04    3.80297e+03   -9.55096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83804e+04    3.78057e+05    9.47434e+05   -5.81074e+04   -7.30458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10952e+04   -5.86087e+06    1.18008e+06   -4.68078e+06   -3.84954e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12265e+02   -2.10717e+02    3.08402e+01    5.37772e-06

           Step           Time
       47865000    95730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16854e+04    6.03453e+04    4.10920e+04    3.73442e+03   -9.58907e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82947e+04    3.78487e+05    9.47493e+05   -5.81881e+04   -7.30167e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11924e+04   -5.85712e+06    1.18153e+06   -4.67559e+06   -3.84942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12647e+02   -2.11302e+02    5.86227e+01    5.31820e-06

           Step           Time
       47870000    95740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16814e+04    5.99299e+04    4.11353e+04    3.59075e+03   -9.80318e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81077e+04    3.77728e+05    9.44555e+05   -5.81604e+04   -7.29780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08162e+04   -5.85822e+06    1.18218e+06   -4.67604e+06   -3.84942e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.11101e+02   -3.20465e+01    5.30858e-06

           Step           Time
       47875000    95750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12713e+04    5.99491e+04    4.09619e+04    3.62723e+03   -9.57562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83419e+04    3.77469e+05    9.47040e+05   -5.81170e+04   -7.30296e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09094e+04   -5.86108e+06    1.18096e+06   -4.68012e+06   -3.84939e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12498e+02   -2.10786e+02   -8.84789e+00    5.31183e-06

           Step           Time
       47880000    95760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16577e+04    5.96214e+04    4.14079e+04    3.69379e+03   -9.72491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84282e+04    3.78024e+05    9.52269e+05   -5.81508e+04   -7.31191e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13577e+04   -5.86332e+06    1.18442e+06   -4.67890e+06   -3.84925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13413e+02   -2.11031e+02    4.27753e+01    5.39567e-06

           Step           Time
       47885000    95770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17226e+04    6.01140e+04    4.09737e+04    3.78846e+03   -9.59881e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82779e+04    3.77576e+05    9.44710e+05   -5.80660e+04   -7.30253e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10461e+04   -5.86199e+06    1.18085e+06   -4.68114e+06   -3.84912e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.10418e+02   -7.77603e+01    5.34088e-06

           Step           Time
       47890000    95780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18615e+04    6.03588e+04    4.10495e+04    3.72037e+03   -9.60903e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82948e+04    3.77482e+05    9.48033e+05   -5.81230e+04   -7.30524e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09799e+04   -5.86119e+06    1.18620e+06   -4.67500e+06   -3.84903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13883e+02   -2.10830e+02   -3.10216e+00    5.36303e-06

           Step           Time
       47895000    95790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16116e+04    6.00624e+04    4.10677e+04    3.75067e+03   -9.50036e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81843e+04    3.77568e+05    9.48143e+05   -5.82737e+04   -7.30732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11505e+04   -5.86356e+06    1.18211e+06   -4.68145e+06   -3.84894e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12801e+02   -2.11923e+02    2.29559e+01    5.24112e-06

           Step           Time
       47900000    95800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16102e+04    6.07857e+04    4.08143e+04    3.69844e+03   -9.57287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83708e+04    3.77332e+05    9.48354e+05   -5.81736e+04   -7.30310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09679e+04   -5.85891e+06    1.18037e+06   -4.67854e+06   -3.84877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12341e+02   -2.11197e+02    5.86489e+01    5.18178e-06

           Step           Time
       47905000    95810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18342e+04    5.94562e+04    4.11713e+04    3.78902e+03   -9.72929e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81851e+04    3.76614e+05    9.50224e+05   -5.81380e+04   -7.30940e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08846e+04   -5.86511e+06    1.17914e+06   -4.68596e+06   -3.84876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12016e+02   -2.10939e+02   -9.60649e+00    5.25254e-06

           Step           Time
       47910000    95820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17331e+04    6.04803e+04    4.06179e+04    3.60236e+03   -9.54313e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83392e+04    3.77414e+05    9.49623e+05   -5.81723e+04   -7.31096e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11019e+04   -5.86576e+06    1.18309e+06   -4.68267e+06   -3.84870e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.11187e+02    1.87276e+01    5.32092e-06

           Step           Time
       47915000    95830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14592e+04    6.05603e+04    4.06416e+04    3.51118e+03   -9.77948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83789e+04    3.77345e+05    9.44385e+05   -5.81388e+04   -7.30214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09932e+04   -5.86278e+06    1.18447e+06   -4.67831e+06   -3.84868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13425e+02   -2.10944e+02   -2.68903e+01    5.39277e-06

           Step           Time
       47920000    95840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18471e+04    6.01462e+04    4.09826e+04    3.65360e+03   -9.48984e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81522e+04    3.77968e+05    9.50293e+05   -5.81750e+04   -7.31027e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10254e+04   -5.86387e+06    1.18517e+06   -4.67870e+06   -3.84856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13610e+02   -2.11207e+02    2.48934e+01    5.34138e-06

           Step           Time
       47925000    95850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19992e+04    5.98944e+04    4.09962e+04    3.74545e+03   -9.49999e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83634e+04    3.77610e+05    9.48203e+05   -5.81945e+04   -7.30148e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08217e+04   -5.85754e+06    1.18218e+06   -4.67536e+06   -3.84845e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12819e+02   -2.11348e+02    5.18065e+01    5.36288e-06

           Step           Time
       47930000    95860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11130e+04    5.99698e+04    4.11061e+04    3.75610e+03   -9.67043e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84154e+04    3.78102e+05    9.50607e+05   -5.81855e+04   -7.30846e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10000e+04   -5.86225e+06    1.18067e+06   -4.68158e+06   -3.84831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12420e+02   -2.11283e+02    7.60492e+01    5.21806e-06

           Step           Time
       47935000    95870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14852e+04    6.04909e+04    4.09668e+04    3.75285e+03   -9.65328e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84642e+04    3.78343e+05    9.48582e+05   -5.81616e+04   -7.30704e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08623e+04   -5.86191e+06    1.18305e+06   -4.67886e+06   -3.84828e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13050e+02   -2.11110e+02    3.29050e+01    5.26232e-06

           Step           Time
       47940000    95880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17968e+04    5.96540e+04    4.10419e+04    3.62505e+03   -9.57080e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81878e+04    3.78941e+05    9.48285e+05   -5.80747e+04   -7.30893e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13768e+04   -5.86367e+06    1.18237e+06   -4.68130e+06   -3.84813e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12870e+02   -2.10480e+02   -7.46882e+01    5.35009e-06

           Step           Time
       47945000    95890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13529e+04    6.08073e+04    4.09174e+04    3.61432e+03   -9.76026e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81532e+04    3.77484e+05    9.47775e+05   -5.80865e+04   -7.30343e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10587e+04   -5.86011e+06    1.18501e+06   -4.67510e+06   -3.84807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13570e+02   -2.10566e+02    1.45836e+01    5.30723e-06

           Step           Time
       47950000    95900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13445e+04    6.00888e+04    4.09644e+04    3.60815e+03   -9.64261e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84835e+04    3.78003e+05    9.49574e+05   -5.81645e+04   -7.31118e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11339e+04   -5.86579e+06    1.18389e+06   -4.68190e+06   -3.84799e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13272e+02   -2.11131e+02    2.38860e+01    5.34505e-06

           Step           Time
       47955000    95910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18050e+04    6.08697e+04    4.09929e+04    3.75596e+03   -9.55021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81816e+04    3.77197e+05    9.47823e+05   -5.82410e+04   -7.30360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09710e+04   -5.85980e+06    1.18217e+06   -4.67763e+06   -3.84782e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12816e+02   -2.11686e+02   -3.87261e+00    5.35823e-06

           Step           Time
       47960000    95920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14819e+04    6.03951e+04    4.11056e+04    3.67063e+03   -9.58129e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83771e+04    3.77309e+05    9.44733e+05   -5.81226e+04   -7.30236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08438e+04   -5.86215e+06    1.18099e+06   -4.68116e+06   -3.84771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12504e+02   -2.10827e+02   -1.82600e+01    5.34564e-06

           Step           Time
       47965000    95930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18594e+04    6.02888e+04    4.10737e+04    3.70778e+03   -9.56035e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81106e+04    3.77200e+05    9.46465e+05   -5.80891e+04   -7.30373e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11835e+04   -5.86149e+06    1.18566e+06   -4.67583e+06   -3.84770e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13741e+02   -2.10584e+02   -4.07027e+01    5.29929e-06

           Step           Time
       47970000    95940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12324e+04    5.99991e+04    4.13492e+04    3.67246e+03   -9.57922e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81921e+04    3.77621e+05    9.47934e+05   -5.80763e+04   -7.30502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11682e+04   -5.86151e+06    1.18281e+06   -4.67870e+06   -3.84764e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.10492e+02   -2.97834e+01    5.34012e-06

           Step           Time
       47975000    95950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20315e+04    5.97676e+04    4.10166e+04    3.62860e+03   -9.53389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82081e+04    3.76890e+05    9.46496e+05   -5.81156e+04   -7.30493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08223e+04   -5.86372e+06    1.18261e+06   -4.68111e+06   -3.84754e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12934e+02   -2.10777e+02   -4.32631e+01    5.21288e-06

           Step           Time
       47980000    95960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14506e+04    6.08692e+04    4.11485e+04    3.68405e+03   -9.66912e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83986e+04    3.76647e+05    9.45255e+05   -5.82060e+04   -7.30155e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11792e+04   -5.86080e+06    1.18643e+06   -4.67437e+06   -3.84740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13943e+02   -2.11432e+02    2.11174e+01    5.34930e-06

           Step           Time
       47985000    95970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11829e+04    6.02034e+04    4.07748e+04    3.62221e+03   -9.51224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83460e+04    3.77837e+05    9.43715e+05   -5.81159e+04   -7.30054e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10761e+04   -5.86141e+06    1.18018e+06   -4.68123e+06   -3.84731e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12292e+02   -2.10778e+02   -2.04068e+01    5.30559e-06

Writing checkpoint, step 47988100 at Fri Sep 13 00:35:34 2024


           Step           Time
       47990000    95980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15458e+04    6.04147e+04    4.12201e+04    3.55000e+03   -9.60143e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82964e+04    3.77684e+05    9.47547e+05   -5.81238e+04   -7.30610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11780e+04   -5.86238e+06    1.18268e+06   -4.67971e+06   -3.84723e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12951e+02   -2.10835e+02   -5.28811e+00    5.32334e-06

           Step           Time
       47995000    95990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18252e+04    5.99078e+04    4.11020e+04    3.68136e+03   -9.48541e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80850e+04    3.77804e+05    9.46918e+05   -5.81515e+04   -7.30418e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11072e+04   -5.86139e+06    1.18085e+06   -4.68054e+06   -3.84714e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12467e+02   -2.11036e+02   -8.88734e+00    5.25206e-06

           Step           Time
       48000000    96000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19770e+04    6.04212e+04    4.11051e+04    3.70886e+03   -9.52077e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81468e+04    3.76689e+05    9.46230e+05   -5.81487e+04   -7.30377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13528e+04   -5.86181e+06    1.18420e+06   -4.67762e+06   -3.84717e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13353e+02   -2.11016e+02   -6.55339e+01    5.41559e-06

           Step           Time
       48005000    96010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18071e+04    5.98059e+04    4.10245e+04    3.56017e+03   -9.61242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82610e+04    3.77365e+05    9.50882e+05   -5.81499e+04   -7.31086e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10955e+04   -5.86482e+06    1.18139e+06   -4.68343e+06   -3.84701e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12612e+02   -2.11025e+02    4.24885e+01    5.25974e-06

           Step           Time
       48010000    96020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14917e+04    6.00937e+04    4.10930e+04    3.80717e+03   -9.72967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85540e+04    3.77318e+05    9.49874e+05   -5.81538e+04   -7.30449e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11428e+04   -5.85900e+06    1.18278e+06   -4.67622e+06   -3.84691e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12980e+02   -2.11054e+02    2.74078e+01    5.41933e-06

           Step           Time
       48015000    96030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13312e+04    6.01639e+04    4.08914e+04    3.66026e+03   -9.70311e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84561e+04    3.77536e+05    9.52109e+05   -5.81945e+04   -7.31659e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09463e+04   -5.86940e+06    1.18200e+06   -4.68740e+06   -3.84677e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12772e+02   -2.11349e+02    4.32584e+01    5.31150e-06

           Step           Time
       48020000    96040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21976e+04    5.99222e+04    4.10567e+04    3.84817e+03   -9.64887e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82597e+04    3.77018e+05    9.48917e+05   -5.81352e+04   -7.30310e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11058e+04   -5.85856e+06    1.18532e+06   -4.67324e+06   -3.84671e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13649e+02   -2.10919e+02    7.18718e+00    5.37734e-06

           Step           Time
       48025000    96050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17406e+04    6.09922e+04    4.10264e+04    3.70570e+03   -9.73522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80768e+04    3.76770e+05    9.44189e+05   -5.81614e+04   -7.30278e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08737e+04   -5.86331e+06    1.18565e+06   -4.67766e+06   -3.84670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13737e+02   -2.11108e+02   -6.16476e+01    5.39789e-06

           Step           Time
       48030000    96060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14880e+04    5.96904e+04    4.11539e+04    3.59867e+03   -9.89006e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82838e+04    3.77183e+05    9.46160e+05   -5.81556e+04   -7.30427e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14207e+04   -5.86333e+06    1.18298e+06   -4.68035e+06   -3.84652e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13032e+02   -2.11066e+02   -3.24872e+01    5.31782e-06

           Step           Time
       48035000    96070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13485e+04    6.00792e+04    4.09393e+04    3.53471e+03   -9.68780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82544e+04    3.77538e+05    9.49880e+05   -5.81968e+04   -7.31284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10330e+04   -5.86812e+06    1.18160e+06   -4.68652e+06   -3.84649e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12667e+02   -2.11365e+02    1.56946e+01    5.33578e-06

           Step           Time
       48040000    96080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17237e+04    6.04344e+04    4.12001e+04    3.70844e+03   -9.69412e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84129e+04    3.77376e+05    9.47965e+05   -5.82403e+04   -7.30563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09685e+04   -5.86177e+06    1.17976e+06   -4.68202e+06   -3.84627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12179e+02   -2.11681e+02    3.24824e+01    5.24996e-06

           Step           Time
       48045000    96090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18821e+04    6.06971e+04    4.11611e+04    3.71150e+03   -9.64791e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82957e+04    3.77105e+05    9.43668e+05   -5.81716e+04   -7.29939e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10539e+04   -5.85963e+06    1.18082e+06   -4.67881e+06   -3.84613e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12460e+02   -2.11183e+02   -4.84830e+01    5.25878e-06

           Step           Time
       48050000    96100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20924e+04    6.01463e+04    4.10211e+04    3.83395e+03   -9.57601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80969e+04    3.76988e+05    9.45081e+05   -5.80875e+04   -7.30261e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14298e+04   -5.86159e+06    1.18195e+06   -4.67964e+06   -3.84609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12759e+02   -2.10573e+02   -7.76310e+01    5.32695e-06

           Step           Time
       48055000    96110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18984e+04    6.02817e+04    4.11033e+04    3.65388e+03   -9.75485e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82589e+04    3.76356e+05    9.45009e+05   -5.81462e+04   -7.30169e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10818e+04   -5.86195e+06    1.18466e+06   -4.67729e+06   -3.84611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13476e+02   -2.10998e+02   -4.34395e+01    5.25412e-06

           Step           Time
       48060000    96120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21584e+04    6.12977e+04    4.10365e+04    3.72830e+03   -9.55094e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81713e+04    3.77175e+05    9.47416e+05   -5.82088e+04   -7.30484e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07606e+04   -5.86086e+06    1.18452e+06   -4.67634e+06   -3.84588e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13439e+02   -2.11452e+02    1.40400e+01    5.32222e-06

           Step           Time
       48065000    96130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18261e+04    6.03022e+04    4.02732e+04    3.60947e+03   -9.54846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82441e+04    3.77070e+05    9.49391e+05   -5.81792e+04   -7.30949e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12116e+04   -5.86529e+06    1.18199e+06   -4.68330e+06   -3.84583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12770e+02   -2.11238e+02   -4.92402e+00    5.31905e-06

           Step           Time
       48070000    96140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16769e+04    6.01753e+04    4.08394e+04    3.79073e+03   -9.48615e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82667e+04    3.76884e+05    9.48678e+05   -5.81864e+04   -7.30283e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08734e+04   -5.85932e+06    1.18318e+06   -4.67613e+06   -3.84586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13085e+02   -2.11290e+02    3.35802e+01    5.45624e-06

           Step           Time
       48075000    96150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19169e+04    5.99483e+04    4.10886e+04    3.67909e+03   -9.58480e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81110e+04    3.77459e+05    9.43470e+05   -5.80715e+04   -7.30023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12175e+04   -5.86099e+06    1.17868e+06   -4.68231e+06   -3.84562e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11895e+02   -2.10457e+02   -8.50432e+01    5.34555e-06

           Step           Time
       48080000    96160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15264e+04    6.12479e+04    4.06767e+04    3.77602e+03   -9.63948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80693e+04    3.76259e+05    9.50844e+05   -5.82244e+04   -7.31017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06959e+04   -5.86494e+06    1.18160e+06   -4.68334e+06   -3.84550e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.11565e+02    4.49636e+01    5.34760e-06

           Step           Time
       48085000    96170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23812e+04    6.05439e+04    4.12227e+04    3.71481e+03   -9.49795e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80958e+04    3.77196e+05    9.49187e+05   -5.81918e+04   -7.30475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11925e+04   -5.85891e+06    1.18113e+06   -4.67778e+06   -3.84540e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12542e+02   -2.11329e+02   -4.51098e+00    5.25595e-06

           Step           Time
       48090000    96180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12605e+04    6.10130e+04    4.08594e+04    3.76414e+03   -9.80125e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82675e+04    3.77882e+05    9.46034e+05   -5.80920e+04   -7.29651e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11813e+04   -5.85414e+06    1.18359e+06   -4.67055e+06   -3.84534e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13192e+02   -2.10606e+02    3.14355e+01    5.36609e-06

           Step           Time
       48095000    96190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18165e+04    6.02629e+04    4.09442e+04    3.57937e+03   -9.31011e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82072e+04    3.76546e+05    9.46757e+05   -5.81463e+04   -7.29856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14257e+04   -5.85648e+06    1.18475e+06   -4.67173e+06   -3.84531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13500e+02   -2.10999e+02    1.51241e+01    5.37734e-06

           Step           Time
       48100000    96200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17703e+04    5.99874e+04    4.12010e+04    3.63869e+03   -9.56287e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82444e+04    3.76582e+05    9.48120e+05   -5.82049e+04   -7.30443e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07169e+04   -5.86193e+06    1.18394e+06   -4.67800e+06   -3.84523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.11424e+02    1.24368e+01    5.29819e-06

           Step           Time
       48105000    96210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14987e+04    6.00311e+04    4.07298e+04    3.72256e+03   -9.59904e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82761e+04    3.77539e+05    9.47449e+05   -5.81664e+04   -7.30668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05879e+04   -5.86461e+06    1.18286e+06   -4.68175e+06   -3.84510e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.11145e+02    1.01074e+01    5.28646e-06

           Step           Time
       48110000    96220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19832e+04    6.07419e+04    4.08598e+04    3.55199e+03   -9.52488e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84460e+04    3.77523e+05    9.49850e+05   -5.81494e+04   -7.30510e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12377e+04   -5.85858e+06    1.18453e+06   -4.67405e+06   -3.84496e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13440e+02   -2.11021e+02    3.80063e+01    5.28833e-06

           Step           Time
       48115000    96230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09283e+04    6.01030e+04    4.08978e+04    3.54609e+03   -9.68282e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84024e+04    3.77466e+05    9.48112e+05   -5.81590e+04   -7.30413e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11031e+04   -5.86141e+06    1.18414e+06   -4.67727e+06   -3.84502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13339e+02   -2.11091e+02    5.17636e+01    5.38290e-06

           Step           Time
       48120000    96240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20412e+04    6.06698e+04    4.09234e+04    3.95379e+03   -9.69716e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80991e+04    3.76525e+05    9.47552e+05   -5.81026e+04   -7.30493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12504e+04   -5.86172e+06    1.18123e+06   -4.68049e+06   -3.84492e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12567e+02   -2.10683e+02   -2.88977e+01    5.31085e-06

           Step           Time
       48125000    96250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15001e+04    5.99523e+04    4.10240e+04    3.56950e+03   -9.75549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83637e+04    3.77319e+05    9.45429e+05   -5.82241e+04   -7.30400e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09350e+04   -5.86388e+06    1.18166e+06   -4.68222e+06   -3.84487e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12683e+02   -2.11563e+02   -7.82064e+00    5.33196e-06

           Step           Time
       48130000    96260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17126e+04    5.97775e+04    4.11662e+04    3.60615e+03   -9.84581e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83346e+04    3.77104e+05    9.50699e+05   -5.82003e+04   -7.30841e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09493e+04   -5.86311e+06    1.18097e+06   -4.68214e+06   -3.84471e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12500e+02   -2.11391e+02    1.59742e+01    5.31701e-06

           Step           Time
       48135000    96270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17625e+04    6.04666e+04    4.09425e+04    3.76064e+03   -9.46041e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82047e+04    3.77151e+05    9.51445e+05   -5.81866e+04   -7.30795e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09155e+04   -5.86094e+06    1.18735e+06   -4.67360e+06   -3.84456e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14187e+02   -2.11291e+02    4.84721e+01    5.29145e-06

           Step           Time
       48140000    96280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18351e+04    5.96363e+04    4.12377e+04    3.66738e+03   -9.72413e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84441e+04    3.77103e+05    9.47504e+05   -5.81164e+04   -7.30412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10575e+04   -5.86148e+06    1.18190e+06   -4.67958e+06   -3.84452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12745e+02   -2.10782e+02    4.67094e+00    5.27488e-06

           Step           Time
       48145000    96290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20571e+04    5.94947e+04    4.10280e+04    3.47747e+03   -9.41593e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80373e+04    3.77670e+05    9.46469e+05   -5.81471e+04   -7.30479e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13142e+04   -5.86281e+06    1.18334e+06   -4.67946e+06   -3.84446e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13128e+02   -2.11005e+02   -5.79584e+01    5.30674e-06

           Step           Time
       48150000    96300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17699e+04    5.98192e+04    4.06843e+04    3.57349e+03   -9.58376e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82447e+04    3.77466e+05    9.50063e+05   -5.82758e+04   -7.31326e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09563e+04   -5.86855e+06    1.18273e+06   -4.68581e+06   -3.84435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12966e+02   -2.11939e+02    2.95172e+01    5.34951e-06

           Step           Time
       48155000    96310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13698e+04    5.97068e+04    4.10938e+04    3.77996e+03   -9.39208e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84205e+04    3.77648e+05    9.49254e+05   -5.81969e+04   -7.31069e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10509e+04   -5.86595e+06    1.18086e+06   -4.68509e+06   -3.84427e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12472e+02   -2.11366e+02   -1.09997e+01    5.28867e-06

Writing checkpoint, step 48156600 at Fri Sep 13 00:50:34 2024


           Step           Time
       48160000    96320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17747e+04    5.96728e+04    4.09292e+04    3.58940e+03   -9.61671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82542e+04    3.77719e+05    9.50271e+05   -5.82054e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10797e+04   -5.86032e+06    1.18106e+06   -4.67926e+06   -3.84412e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12523e+02   -2.11428e+02    4.19381e+01    5.29630e-06

           Step           Time
       48165000    96330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19152e+04    6.02093e+04    4.11310e+04    3.74410e+03   -9.46486e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80260e+04    3.76708e+05    9.47272e+05   -5.81311e+04   -7.30622e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13264e+04   -5.86348e+06    1.18265e+06   -4.68083e+06   -3.84409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12944e+02   -2.10889e+02   -6.57390e+01    5.26163e-06

           Step           Time
       48170000    96340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11142e+04    5.94408e+04    4.09419e+04    3.59463e+03   -9.46705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83908e+04    3.77519e+05    9.49725e+05   -5.81144e+04   -7.30557e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13049e+04   -5.86112e+06    1.18258e+06   -4.67855e+06   -3.84405e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12924e+02   -2.10768e+02    2.69065e+01    5.36256e-06

           Step           Time
       48175000    96350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15729e+04    6.03380e+04    4.10819e+04    3.51573e+03   -9.63383e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83175e+04    3.77143e+05    9.47724e+05   -5.81624e+04   -7.30417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09380e+04   -5.86133e+06    1.18293e+06   -4.67840e+06   -3.84389e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13017e+02   -2.11116e+02   -1.25379e+01    5.32513e-06

           Step           Time
       48180000    96360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20121e+04    5.98933e+04    4.10540e+04    3.54776e+03   -9.53590e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82622e+04    3.77496e+05    9.49041e+05   -5.81155e+04   -7.30412e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10272e+04   -5.85943e+06    1.18419e+06   -4.67525e+06   -3.84382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13351e+02   -2.10776e+02   -1.75662e+01    5.28693e-06

           Step           Time
       48185000    96370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15895e+04    6.02786e+04    4.08757e+04    3.70676e+03   -9.66653e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80921e+04    3.76705e+05    9.45897e+05   -5.81464e+04   -7.30112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13967e+04   -5.86039e+06    1.17906e+06   -4.68133e+06   -3.84373e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11994e+02   -2.11000e+02   -3.30714e+01    5.27580e-06

           Step           Time
       48190000    96380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17451e+04    6.00639e+04    4.09195e+04    3.68012e+03   -9.61048e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82189e+04    3.77730e+05    9.49013e+05   -5.81794e+04   -7.30941e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11260e+04   -5.86471e+06    1.17933e+06   -4.68538e+06   -3.84371e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12066e+02   -2.11239e+02    3.78202e+00    5.24253e-06

           Step           Time
       48195000    96390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14916e+04    5.97615e+04    4.11040e+04    3.64010e+03   -9.51997e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83639e+04    3.78088e+05    9.46326e+05   -5.82209e+04   -7.30171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12010e+04   -5.85947e+06    1.18424e+06   -4.67524e+06   -3.84356e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13363e+02   -2.11540e+02    2.50537e+01    5.33695e-06

           Step           Time
       48200000    96400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13761e+04    6.02342e+04    4.07594e+04    3.84015e+03   -9.52237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84490e+04    3.76958e+05    9.49504e+05   -5.81850e+04   -7.30639e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11481e+04   -5.86183e+06    1.18154e+06   -4.68029e+06   -3.84345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12651e+02   -2.11279e+02    6.11204e+01    5.20008e-06

           Step           Time
       48205000    96410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10941e+04    6.01382e+04    4.06970e+04    3.66397e+03   -9.44152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82536e+04    3.76727e+05    9.43136e+05   -5.81016e+04   -7.29633e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10423e+04   -5.85912e+06    1.17935e+06   -4.67977e+06   -3.84343e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12071e+02   -2.10675e+02   -4.48586e+01    5.25629e-06

           Step           Time
       48210000    96420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17898e+04    6.00382e+04    4.07907e+04    3.57549e+03   -9.47060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83815e+04    3.77164e+05    9.48180e+05   -5.82024e+04   -7.30509e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11897e+04   -5.86165e+06    1.18274e+06   -4.67891e+06   -3.84326e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12968e+02   -2.11405e+02    3.54887e+01    5.21349e-06

           Step           Time
       48215000    96430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18624e+04    6.02779e+04    4.12002e+04    3.76659e+03   -9.50992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84531e+04    3.76979e+05    9.43278e+05   -5.81258e+04   -7.29855e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14391e+04   -5.85893e+06    1.18312e+06   -4.67580e+06   -3.84323e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13070e+02   -2.10850e+02   -4.04898e+01    5.29684e-06

           Step           Time
       48220000    96440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16124e+04    5.98818e+04    4.10653e+04    3.88838e+03   -9.52549e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81448e+04    3.77234e+05    9.47030e+05   -5.82236e+04   -7.30116e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09391e+04   -5.85912e+06    1.17996e+06   -4.67916e+06   -3.84314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12232e+02   -2.11560e+02    4.60092e+01    5.25685e-06

           Step           Time
       48225000    96450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15558e+04    6.00170e+04    4.08961e+04    3.57230e+03   -9.42689e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82431e+04    3.76893e+05    9.44650e+05   -5.81400e+04   -7.30237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08594e+04   -5.86325e+06    1.18138e+06   -4.68187e+06   -3.84310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12608e+02   -2.10953e+02   -5.29692e+01    5.31272e-06

           Step           Time
       48230000    96460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12697e+04    6.04572e+04    4.09565e+04    3.59752e+03   -9.52018e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82780e+04    3.76673e+05    9.46939e+05   -5.81759e+04   -7.30105e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07985e+04   -5.85978e+06    1.18269e+06   -4.67709e+06   -3.84302e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.11214e+02    6.55573e+01    5.32504e-06

           Step           Time
       48235000    96470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15922e+04    6.05113e+04    4.13280e+04    3.78049e+03   -9.60792e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84617e+04    3.77128e+05    9.43165e+05   -5.80949e+04   -7.29595e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08668e+04   -5.85682e+06    1.18492e+06   -4.67190e+06   -3.84300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13543e+02   -2.10626e+02   -1.92018e+00    5.28966e-06

           Step           Time
       48240000    96480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15446e+04    6.01014e+04    4.11867e+04    3.68357e+03   -9.58635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81682e+04    3.78305e+05    9.44154e+05   -5.81369e+04   -7.30082e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10535e+04   -5.86035e+06    1.18297e+06   -4.67738e+06   -3.84279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13028e+02   -2.10931e+02   -1.85781e+01    5.22093e-06

           Step           Time
       48245000    96490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14469e+04    5.95721e+04    4.08739e+04    3.76829e+03   -9.52806e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82304e+04    3.77237e+05    9.47153e+05   -5.81073e+04   -7.31050e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11026e+04   -5.86875e+06    1.18240e+06   -4.68636e+06   -3.84282e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12877e+02   -2.10716e+02   -5.16715e+01    5.26539e-06

           Step           Time
       48250000    96500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13761e+04    5.96590e+04    4.10899e+04    3.74763e+03   -9.63919e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83261e+04    3.77203e+05    9.44111e+05   -5.81421e+04   -7.30279e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14880e+04   -5.86357e+06    1.18087e+06   -4.68270e+06   -3.84273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12474e+02   -2.10969e+02   -2.62351e+01    5.33369e-06

           Step           Time
       48255000    96510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13908e+04    6.02453e+04    4.07184e+04    3.71399e+03   -9.47119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81998e+04    3.77135e+05    9.47611e+05   -5.81516e+04   -7.30238e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09533e+04   -5.86003e+06    1.18378e+06   -4.67625e+06   -3.84261e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13243e+02   -2.11037e+02    2.56807e+00    5.24780e-06

           Step           Time
       48260000    96520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11952e+04    6.02334e+04    4.07617e+04    3.53107e+03   -9.59722e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81505e+04    3.77670e+05    9.51173e+05   -5.81812e+04   -7.30775e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11098e+04   -5.86171e+06    1.18081e+06   -4.68090e+06   -3.84251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12456e+02   -2.11252e+02    5.69469e+01    5.22911e-06

           Step           Time
       48265000    96530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15131e+04    6.01633e+04    4.09760e+04    3.65005e+03   -9.63770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83510e+04    3.78265e+05    9.48480e+05   -5.81151e+04   -7.30580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11882e+04   -5.86096e+06    1.18045e+06   -4.68051e+06   -3.84234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12361e+02   -2.10773e+02    3.15403e+01    5.32205e-06

           Step           Time
       48270000    96540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15897e+04    6.02569e+04    4.10501e+04    3.76376e+03   -9.52436e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80576e+04    3.77467e+05    9.52031e+05   -5.82344e+04   -7.30919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12239e+04   -5.86151e+06    1.18295e+06   -4.67856e+06   -3.84233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.11638e+02    2.70974e+01    5.39605e-06

           Step           Time
       48275000    96550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17656e+04    6.02779e+04    4.09087e+04    3.54925e+03   -9.65891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83180e+04    3.76862e+05    9.45514e+05   -5.80538e+04   -7.29908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09193e+04   -5.85868e+06    1.18206e+06   -4.67662e+06   -3.84231e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12787e+02   -2.10329e+02   -1.74628e+01    5.32947e-06

           Step           Time
       48280000    96560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14827e+04    5.97806e+04    4.11056e+04    3.55612e+03   -9.53909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84777e+04    3.77399e+05    9.48586e+05   -5.82158e+04   -7.30744e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10303e+04   -5.86378e+06    1.18046e+06   -4.68332e+06   -3.84214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12366e+02   -2.11503e+02    1.20490e+01    5.29431e-06

           Step           Time
       48285000    96570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19348e+04    5.96173e+04    4.06681e+04    3.64014e+03   -9.34561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81771e+04    3.76803e+05    9.52040e+05   -5.81491e+04   -7.31381e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11591e+04   -5.86727e+06    1.18065e+06   -4.68662e+06   -3.84205e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12414e+02   -2.11019e+02    3.42439e+01    5.31240e-06

           Step           Time
       48290000    96580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15188e+04    6.01846e+04    4.09577e+04    3.57922e+03   -9.46638e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84158e+04    3.77845e+05    9.46752e+05   -5.81723e+04   -7.30188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10646e+04   -5.85921e+06    1.18165e+06   -4.67756e+06   -3.84189e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12679e+02   -2.11188e+02    4.56708e+01    5.31411e-06

           Step           Time
       48295000    96590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12363e+04    5.96493e+04    4.08414e+04    3.70602e+03   -9.51114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83997e+04    3.77958e+05    9.48146e+05   -5.82274e+04   -7.31009e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09100e+04   -5.86698e+06    1.18279e+06   -4.68419e+06   -3.84181e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12981e+02   -2.11588e+02    3.03987e+01    5.30867e-06

           Step           Time
       48300000    96600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16894e+04    6.06036e+04    4.11728e+04    3.71336e+03   -9.63628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84049e+04    3.76977e+05    9.49660e+05   -5.81902e+04   -7.30980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09138e+04   -5.86449e+06    1.17916e+06   -4.68533e+06   -3.84165e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12021e+02   -2.11317e+02    4.71098e+01    5.28476e-06

           Step           Time
       48305000    96610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17522e+04    6.02847e+04    4.11307e+04    3.69418e+03   -9.61622e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82336e+04    3.78057e+05    9.47236e+05   -5.81477e+04   -7.30237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11632e+04   -5.85858e+06    1.18624e+06   -4.67234e+06   -3.84164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13895e+02   -2.11009e+02    4.05398e+00    5.25193e-06

           Step           Time
       48310000    96620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15345e+04    5.95026e+04    4.08960e+04    3.57528e+03   -9.63604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81962e+04    3.77834e+05    9.49131e+05   -5.81904e+04   -7.30769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07132e+04   -5.86413e+06    1.18241e+06   -4.68172e+06   -3.84160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12880e+02   -2.11319e+02   -1.75397e+01    5.33850e-06

           Step           Time
       48315000    96630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15693e+04    5.96415e+04    4.08775e+04    3.66566e+03   -9.61937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81983e+04    3.78002e+05    9.46732e+05   -5.81121e+04   -7.30610e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10319e+04   -5.86412e+06    1.18315e+06   -4.68096e+06   -3.84149e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.10751e+02   -5.15527e+01    5.37845e-06

           Step           Time
       48320000    96640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19836e+04    6.08089e+04    4.08742e+04    3.58934e+03   -9.65124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80117e+04    3.76363e+05    9.43176e+05   -5.81794e+04   -7.29820e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11494e+04   -5.86008e+06    1.18461e+06   -4.67546e+06   -3.84143e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13464e+02   -2.11239e+02   -6.43032e+01    5.30929e-06

           Step           Time
       48325000    96650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13142e+04    6.06002e+04    4.12738e+04    3.72718e+03   -9.56437e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85222e+04    3.77954e+05    9.47767e+05   -5.82484e+04   -7.30739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11754e+04   -5.86287e+06    1.18448e+06   -4.67839e+06   -3.84131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13428e+02   -2.11740e+02    4.20260e+01    5.28372e-06

Writing checkpoint, step 48325200 at Fri Sep 13 01:05:34 2024


           Step           Time
       48330000    96660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19252e+04    6.01460e+04    4.14282e+04    3.78105e+03   -9.58683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82993e+04    3.77136e+05    9.44574e+05   -5.81245e+04   -7.29844e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11718e+04   -5.85769e+06    1.18210e+06   -4.67558e+06   -3.84121e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12799e+02   -2.10841e+02   -4.83216e+01    5.26505e-06

           Step           Time
       48335000    96670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21953e+04    6.00084e+04    4.12249e+04    3.70538e+03   -9.53509e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84040e+04    3.77066e+05    9.42165e+05   -5.80968e+04   -7.29511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13757e+04   -5.85660e+06    1.18680e+06   -4.66980e+06   -3.84116e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14042e+02   -2.10640e+02   -8.52463e+01    5.27444e-06

           Step           Time
       48340000    96680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18813e+04    6.05023e+04    4.08509e+04    3.61174e+03   -9.57379e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82713e+04    3.76496e+05    9.48325e+05   -5.81075e+04   -7.30234e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13161e+04   -5.85876e+06    1.18249e+06   -4.67628e+06   -3.84110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12901e+02   -2.10717e+02    5.41747e+00    5.35340e-06

           Step           Time
       48345000    96690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14402e+04    5.99387e+04    4.13758e+04    3.59074e+03   -9.75536e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83296e+04    3.77118e+05    9.45355e+05   -5.81216e+04   -7.30390e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09879e+04   -5.86364e+06    1.18084e+06   -4.68280e+06   -3.84103e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12464e+02   -2.10820e+02   -2.80623e+01    5.29367e-06

           Step           Time
       48350000    96700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16823e+04    5.93741e+04    4.06104e+04    3.54211e+03   -9.66666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84929e+04    3.77019e+05    9.45676e+05   -5.81275e+04   -7.30365e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08948e+04   -5.86416e+06    1.18140e+06   -4.68275e+06   -3.84092e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12614e+02   -2.10863e+02   -3.50693e+01    5.27730e-06

           Step           Time
       48355000    96710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13361e+04    5.97801e+04    4.08255e+04    3.62522e+03   -9.62932e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83259e+04    3.77750e+05    9.47380e+05   -5.82433e+04   -7.30588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11873e+04   -5.86355e+06    1.18228e+06   -4.68126e+06   -3.84075e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12847e+02   -2.11703e+02   -1.64979e+01    5.27673e-06

           Step           Time
       48360000    96720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16457e+04    6.02974e+04    4.09964e+04    3.72614e+03   -9.73148e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82789e+04    3.76961e+05    9.48391e+05   -5.80893e+04   -7.30394e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09367e+04   -5.86053e+06    1.17985e+06   -4.68068e+06   -3.84064e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12202e+02   -2.10586e+02   -1.44232e+01    5.21287e-06

           Step           Time
       48365000    96730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15654e+04    5.97814e+04    4.11888e+04    3.63936e+03   -9.58610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80215e+04    3.76625e+05    9.50884e+05   -5.81623e+04   -7.30923e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13000e+04   -5.86397e+06    1.18238e+06   -4.68159e+06   -3.84060e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12873e+02   -2.11115e+02    3.44254e-01    5.25477e-06

           Step           Time
       48370000    96740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14901e+04    6.02418e+04    4.07526e+04    3.50969e+03   -9.73955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83976e+04    3.77805e+05    9.50094e+05   -5.80763e+04   -7.30951e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09940e+04   -5.86404e+06    1.18247e+06   -4.68157e+06   -3.84043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12897e+02   -2.10492e+02    3.75837e+01    5.27953e-06

           Step           Time
       48375000    96750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16138e+04    5.95463e+04    4.09330e+04    3.55353e+03   -9.47754e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80727e+04    3.77686e+05    9.51330e+05   -5.81200e+04   -7.30994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08098e+04   -5.86400e+06    1.18231e+06   -4.68168e+06   -3.84046e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12855e+02   -2.10808e+02   -4.00421e+00    5.31053e-06

           Step           Time
       48380000    96760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13791e+04    5.96438e+04    4.11102e+04    3.57521e+03   -9.66968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85398e+04    3.77486e+05    9.51085e+05   -5.81875e+04   -7.30942e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11547e+04   -5.86330e+06    1.18139e+06   -4.68191e+06   -3.84025e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12612e+02   -2.11298e+02    5.93829e+01    5.24588e-06

           Step           Time
       48385000    96770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13982e+04    6.07862e+04    4.10474e+04    3.77908e+03   -9.57292e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81007e+04    3.76934e+05    9.50583e+05   -5.82029e+04   -7.30908e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08229e+04   -5.86341e+06    1.18417e+06   -4.67924e+06   -3.84015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13346e+02   -2.11410e+02    2.12264e+01    5.22393e-06

           Step           Time
       48390000    96780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14178e+04    5.99428e+04    4.13779e+04    3.56690e+03   -9.75243e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85126e+04    3.78167e+05    9.46892e+05   -5.81857e+04   -7.30512e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12610e+04   -5.86192e+06    1.18372e+06   -4.67820e+06   -3.84015e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13228e+02   -2.11284e+02    1.48808e+01    5.33187e-06

           Step           Time
       48395000    96790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20550e+04    6.01755e+04    4.09476e+04    3.61069e+03   -9.42381e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81266e+04    3.77169e+05    9.44275e+05   -5.81472e+04   -7.30018e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08602e+04   -5.86053e+06    1.18629e+06   -4.67423e+06   -3.83999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13909e+02   -2.11005e+02   -6.27119e+01    5.22014e-06

           Step           Time
       48400000    96800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17887e+04    5.99130e+04    4.13305e+04    3.71422e+03   -9.78876e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82167e+04    3.78155e+05    9.45286e+05   -5.81109e+04   -7.30232e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14066e+04   -5.86040e+06    1.18199e+06   -4.67842e+06   -3.83986e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12769e+02   -2.10743e+02   -6.66155e+01    5.17800e-06

           Step           Time
       48405000    96810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21287e+04    6.06908e+04    4.11294e+04    3.69979e+03   -9.55050e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82620e+04    3.76609e+05    9.47820e+05   -5.81905e+04   -7.30839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12306e+04   -5.86456e+06    1.18404e+06   -4.68052e+06   -3.83974e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.11320e+02    7.69251e+00    5.36320e-06

           Step           Time
       48410000    96820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22330e+04    5.91206e+04    4.10474e+04    3.75505e+03   -9.56715e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81510e+04    3.77493e+05    9.51091e+05   -5.81524e+04   -7.31327e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10096e+04   -5.86708e+06    1.18191e+06   -4.68517e+06   -3.83967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12749e+02   -2.11043e+02   -2.55235e+01    5.23185e-06

           Step           Time
       48415000    96830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17278e+04    5.99630e+04    4.09791e+04    3.73561e+03   -9.48270e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81829e+04    3.76916e+05    9.47275e+05   -5.81720e+04   -7.30541e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09672e+04   -5.86331e+06    1.17886e+06   -4.68446e+06   -3.83957e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11940e+02   -2.11185e+02   -5.83223e+00    5.35390e-06

           Step           Time
       48420000    96840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17221e+04    6.03894e+04    4.10215e+04    3.56004e+03   -9.45326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80848e+04    3.77086e+05    9.48702e+05   -5.80682e+04   -7.30545e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11654e+04   -5.86124e+06    1.18678e+06   -4.67446e+06   -3.83952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14036e+02   -2.10433e+02   -8.00429e+00    5.37825e-06

           Step           Time
       48425000    96850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16072e+04    6.03120e+04    4.13017e+04    3.60683e+03   -9.60974e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83990e+04    3.76686e+05    9.51537e+05   -5.82002e+04   -7.31121e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09814e+04   -5.86459e+06    1.18131e+06   -4.68329e+06   -3.83934e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12588e+02   -2.11390e+02    5.33521e+01    5.08601e-06

           Step           Time
       48430000    96860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15051e+04    6.01022e+04    4.08987e+04    3.63989e+03   -9.49968e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83986e+04    3.77484e+05    9.51575e+05   -5.81685e+04   -7.30699e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16081e+04   -5.85944e+06    1.18428e+06   -4.67517e+06   -3.83930e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13374e+02   -2.11160e+02    5.41425e+01    5.32599e-06

           Step           Time
       48435000    96870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21408e+04    6.02266e+04    4.11414e+04    3.61037e+03   -9.64944e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81449e+04    3.76790e+05    9.46670e+05   -5.81262e+04   -7.30294e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11149e+04   -5.86087e+06    1.18296e+06   -4.67792e+06   -3.83925e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13025e+02   -2.10853e+02   -2.55914e+01    5.26071e-06

           Step           Time
       48440000    96880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12508e+04    5.99996e+04    4.13330e+04    3.57908e+03   -9.66178e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82105e+04    3.77971e+05    9.45148e+05   -5.81578e+04   -7.30566e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10032e+04   -5.86498e+06    1.18350e+06   -4.68148e+06   -3.83920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13168e+02   -2.11082e+02   -4.81512e+01    5.25162e-06

           Step           Time
       48445000    96890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14623e+04    6.02062e+04    4.11559e+04    3.67601e+03   -9.59069e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85265e+04    3.77975e+05    9.49845e+05   -5.81953e+04   -7.30713e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05728e+04   -5.86150e+06    1.18173e+06   -4.67977e+06   -3.83903e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12701e+02   -2.11354e+02    6.85932e+01    5.26745e-06

           Step           Time
       48450000    96900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17351e+04    6.01971e+04    4.11145e+04    3.63569e+03   -9.53625e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79799e+04    3.77974e+05    9.50720e+05   -5.81402e+04   -7.30978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08981e+04   -5.86320e+06    1.18210e+06   -4.68110e+06   -3.83898e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.10955e+02    4.38658e+01    5.32654e-06

           Step           Time
       48455000    96910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18100e+04    5.91298e+04    4.11237e+04    3.48063e+03   -9.48084e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81391e+04    3.78418e+05    9.46861e+05   -5.81172e+04   -7.30604e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12849e+04   -5.86340e+06    1.18189e+06   -4.68150e+06   -3.83896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12743e+02   -2.10788e+02   -5.66879e+01    5.20354e-06

           Step           Time
       48460000    96920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13481e+04    5.98754e+04    4.11280e+04    3.79393e+03   -9.65841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81129e+04    3.77879e+05    9.47537e+05   -5.81194e+04   -7.30284e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13420e+04   -5.85960e+06    1.18285e+06   -4.67676e+06   -3.83892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12996e+02   -2.10804e+02    2.15603e+01    5.38376e-06

           Step           Time
       48465000    96930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19595e+04    5.97085e+04    4.08911e+04    3.72407e+03   -9.73158e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81568e+04    3.78306e+05    9.53287e+05   -5.82034e+04   -7.31533e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09247e+04   -5.86631e+06    1.18373e+06   -4.68258e+06   -3.83877e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13229e+02   -2.11413e+02    3.17893e+01    5.37911e-06

           Step           Time
       48470000    96940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14048e+04    6.08542e+04    4.09753e+04    3.56868e+03   -9.54915e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79883e+04    3.78022e+05    9.47420e+05   -5.82035e+04   -7.30450e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10650e+04   -5.86096e+06    1.18173e+06   -4.67923e+06   -3.83863e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12700e+02   -2.11414e+02   -2.14272e+00    5.26576e-06

           Step           Time
       48475000    96950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13622e+04    6.00448e+04    4.11719e+04    3.65736e+03   -9.51170e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82693e+04    3.77537e+05    9.51356e+05   -5.82315e+04   -7.31227e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09113e+04   -5.86570e+06    1.18393e+06   -4.68177e+06   -3.83859e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13284e+02   -2.11617e+02    1.83643e+01    5.25566e-06

           Step           Time
       48480000    96960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16667e+04    6.02729e+04    4.14133e+04    3.65278e+03   -9.82908e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81366e+04    3.77174e+05    9.50845e+05   -5.81458e+04   -7.30476e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12339e+04   -5.85834e+06    1.18350e+06   -4.67484e+06   -3.83847e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13169e+02   -2.10995e+02    2.83165e+01    5.29191e-06

           Step           Time
       48485000    96970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15392e+04    6.09678e+04    4.13176e+04    3.66848e+03   -9.77476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82285e+04    3.77971e+05    9.45046e+05   -5.81598e+04   -7.29919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15115e+04   -5.85687e+06    1.18336e+06   -4.67352e+06   -3.83833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13131e+02   -2.11097e+02   -4.68590e+00    5.36965e-06

           Step           Time
       48490000    96980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16203e+04    5.90679e+04    4.09673e+04    3.75657e+03   -9.42594e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81825e+04    3.77896e+05    9.48415e+05   -5.81500e+04   -7.30668e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11369e+04   -5.86321e+06    1.18177e+06   -4.68144e+06   -3.83833e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12711e+02   -2.11026e+02   -1.78573e+01    5.30441e-06

Writing checkpoint, step 48493600 at Fri Sep 13 01:20:33 2024


           Step           Time
       48495000    96990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15301e+04    5.98502e+04    4.06488e+04    3.67965e+03   -9.57965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80794e+04    3.78011e+05    9.51272e+05   -5.81919e+04   -7.31244e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07974e+04   -5.86634e+06    1.17911e+06   -4.68723e+06   -3.83817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12008e+02   -2.11330e+02    8.61422e-03    5.24231e-06

           Step           Time
       48500000    97000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14213e+04    5.99187e+04    4.10754e+04    3.73773e+03   -9.60591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82963e+04    3.78965e+05    9.49263e+05   -5.80997e+04   -7.30549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12005e+04   -5.85932e+06    1.18058e+06   -4.67873e+06   -3.83806e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12396e+02   -2.10661e+02    3.32304e+01    5.31636e-06

           Step           Time
       48505000    97010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19330e+04    6.04175e+04    4.10270e+04    3.66458e+03   -9.66970e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80420e+04    3.78035e+05    9.43786e+05   -5.80949e+04   -7.30076e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11181e+04   -5.86050e+06    1.17837e+06   -4.68213e+06   -3.83802e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11811e+02   -2.10627e+02   -7.22695e+01    5.25232e-06

           Step           Time
       48510000    97020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18216e+04    5.99375e+04    4.09700e+04    3.84635e+03   -9.41197e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82404e+04    3.76804e+05    9.49977e+05   -5.81618e+04   -7.30990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09684e+04   -5.86491e+06    1.18387e+06   -4.68104e+06   -3.83793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13268e+02   -2.11111e+02   -1.61210e+01    5.30892e-06

           Step           Time
       48515000    97030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17641e+04    6.04112e+04    4.10111e+04    3.58985e+03   -9.60939e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81292e+04    3.77928e+05    9.46606e+05   -5.81524e+04   -7.30019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08591e+04   -5.85765e+06    1.17949e+06   -4.67815e+06   -3.83783e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12109e+02   -2.11043e+02   -3.60510e+01    5.14935e-06

           Step           Time
       48520000    97040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19175e+04    6.04193e+04    4.08698e+04    3.65369e+03   -9.67623e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82693e+04    3.77327e+05    9.45153e+05   -5.81185e+04   -7.30338e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08808e+04   -5.86269e+06    1.18290e+06   -4.67979e+06   -3.83780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13009e+02   -2.10798e+02   -3.62704e+01    5.25360e-06

           Step           Time
       48525000    97050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16727e+04    5.97419e+04    4.10239e+04    3.56630e+03   -9.70198e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83099e+04    3.78278e+05    9.46687e+05   -5.81285e+04   -7.30529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15202e+04   -5.86232e+06    1.18293e+06   -4.67939e+06   -3.83771e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13018e+02   -2.10870e+02   -1.68438e+01    5.32016e-06

           Step           Time
       48530000    97060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20462e+04    5.93948e+04    4.09327e+04    3.66407e+03   -9.53799e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83599e+04    3.78145e+05    9.48103e+05   -5.81057e+04   -7.30349e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15076e+04   -5.85898e+06    1.18372e+06   -4.67526e+06   -3.83765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13228e+02   -2.10704e+02   -1.12359e+01    5.35407e-06

           Step           Time
       48535000    97070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17640e+04    5.98020e+04    4.10846e+04    3.75387e+03   -9.66869e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83290e+04    3.78793e+05    9.48509e+05   -5.82193e+04   -7.30403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11611e+04   -5.85872e+06    1.18315e+06   -4.67558e+06   -3.83755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13076e+02   -2.11529e+02    3.21663e+01    5.27860e-06

           Step           Time
       48540000    97080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18840e+04    5.98636e+04    4.11566e+04    3.60368e+03   -9.64842e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81022e+04    3.78454e+05    9.43462e+05   -5.81825e+04   -7.30106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08292e+04   -5.86153e+06    1.18367e+06   -4.67786e+06   -3.83749e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13213e+02   -2.11262e+02   -7.19042e+01    5.29332e-06

           Step           Time
       48545000    97090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17925e+04    6.12379e+04    4.10737e+04    3.74615e+03   -9.72734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83350e+04    3.77985e+05    9.44782e+05   -5.82506e+04   -7.30404e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10747e+04   -5.86200e+06    1.18347e+06   -4.67852e+06   -3.83729e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13162e+02   -2.11756e+02    4.50207e+00    5.30283e-06

           Step           Time
       48550000    97100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11699e+04    5.92855e+04    4.10871e+04    3.66706e+03   -9.43681e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83361e+04    3.78572e+05    9.45071e+05   -5.80969e+04   -7.29760e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11438e+04   -5.85680e+06    1.18129e+06   -4.67551e+06   -3.83740e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12583e+02   -2.10641e+02   -1.82557e+00    5.34611e-06

           Step           Time
       48555000    97110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17235e+04    5.89232e+04    4.10356e+04    3.61570e+03   -9.60323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82373e+04    3.78950e+05    9.48699e+05   -5.81157e+04   -7.30150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07797e+04   -5.85725e+06    1.18187e+06   -4.67539e+06   -3.83733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12737e+02   -2.10777e+02    1.16963e+01    5.41181e-06

           Step           Time
       48560000    97120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13228e+04    5.99047e+04    4.12906e+04    3.78190e+03   -9.67438e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83031e+04    3.77487e+05    9.44672e+05   -5.81621e+04   -7.30323e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08714e+04   -5.86343e+06    1.18318e+06   -4.68025e+06   -3.83715e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13084e+02   -2.11114e+02   -3.26210e+01    5.25132e-06

           Step           Time
       48565000    97130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14353e+04    6.02589e+04    4.12603e+04    3.61793e+03   -9.64589e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80247e+04    3.78108e+05    9.49011e+05   -5.82410e+04   -7.30511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12516e+04   -5.86003e+06    1.18316e+06   -4.67686e+06   -3.83706e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13080e+02   -2.11686e+02    3.38518e+01    5.34614e-06

           Step           Time
       48570000    97140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14817e+04    6.04890e+04    4.10683e+04    3.65012e+03   -9.58228e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82406e+04    3.77557e+05    9.46581e+05   -5.81297e+04   -7.30329e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11295e+04   -5.86081e+06    1.18074e+06   -4.68006e+06   -3.83699e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12439e+02   -2.10879e+02   -3.65823e+01    5.28968e-06

           Step           Time
       48575000    97150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20083e+04    6.03528e+04    4.11328e+04    3.69360e+03   -9.61637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79609e+04    3.78107e+05    9.42738e+05   -5.80600e+04   -7.29978e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10186e+04   -5.86044e+06    1.18492e+06   -4.67552e+06   -3.83693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13545e+02   -2.10374e+02   -7.63080e+01    5.19883e-06

           Step           Time
       48580000    97160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16129e+04    6.01944e+04    4.11725e+04    3.70763e+03   -9.65889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84132e+04    3.76864e+05    9.46817e+05   -5.80743e+04   -7.29990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14623e+04   -5.85739e+06    1.18389e+06   -4.67350e+06   -3.83679e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13272e+02   -2.10478e+02    2.25108e+01    5.29365e-06

           Step           Time
       48585000    97170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20070e+04    6.06202e+04    4.11816e+04    3.72067e+03   -9.64705e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81870e+04    3.78609e+05    9.47136e+05   -5.80964e+04   -7.29892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13577e+04   -5.85385e+06    1.18766e+06   -4.66619e+06   -3.83670e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14269e+02   -2.10637e+02    2.10901e+01    5.35084e-06

           Step           Time
       48590000    97180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19341e+04    6.00164e+04    4.08935e+04    3.69279e+03   -9.63683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81676e+04    3.78433e+05    9.49928e+05   -5.81984e+04   -7.30998e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09589e+04   -5.86379e+06    1.18530e+06   -4.67850e+06   -3.83667e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13644e+02   -2.11377e+02    2.38954e+01    5.27535e-06

           Step           Time
       48595000    97190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20636e+04    6.06418e+04    4.11060e+04    3.71209e+03   -9.64179e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81639e+04    3.77640e+05    9.44636e+05   -5.81254e+04   -7.30171e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11514e+04   -5.86036e+06    1.18440e+06   -4.67596e+06   -3.83654e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13408e+02   -2.10847e+02   -3.34925e+01    5.28056e-06

           Step           Time
       48600000    97200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17417e+04    5.95931e+04    4.14301e+04    3.66652e+03   -9.77891e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83070e+04    3.77477e+05    9.48814e+05   -5.81980e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11991e+04   -5.86349e+06    1.18164e+06   -4.68185e+06   -3.83645e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12678e+02   -2.11374e+02    2.43216e+01    5.35179e-06

           Step           Time
       48605000    97210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17377e+04    6.07777e+04    4.09704e+04    3.77274e+03   -9.74471e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82696e+04    3.78525e+05    9.42895e+05   -5.81249e+04   -7.29621e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16131e+04   -5.85552e+06    1.18509e+06   -4.67043e+06   -3.83642e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13589e+02   -2.10844e+02   -3.49584e+01    5.35555e-06

           Step           Time
       48610000    97220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18443e+04    6.03890e+04    4.08184e+04    3.57026e+03   -9.70098e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82630e+04    3.79026e+05    9.50681e+05   -5.81252e+04   -7.30607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11211e+04   -5.85819e+06    1.18314e+06   -4.67504e+06   -3.83627e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13075e+02   -2.10846e+02    2.39086e+01    5.37052e-06

           Step           Time
       48615000    97230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15485e+04    6.09106e+04    4.10700e+04    3.54958e+03   -9.56007e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83714e+04    3.77390e+05    9.48928e+05   -5.81914e+04   -7.30540e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11145e+04   -5.86027e+06    1.18392e+06   -4.67635e+06   -3.83618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13280e+02   -2.11326e+02    5.98911e+01    5.28603e-06

           Step           Time
       48620000    97240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21345e+04    6.02297e+04    4.10805e+04    3.57195e+03   -9.74817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81834e+04    3.77863e+05    9.47234e+05   -5.80942e+04   -7.30214e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12588e+04   -5.85842e+06    1.18349e+06   -4.67494e+06   -3.83618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13166e+02   -2.10621e+02    8.67536e+00    5.27113e-06

           Step           Time
       48625000    97250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12442e+04    5.98095e+04    4.10329e+04    3.67438e+03   -9.61637e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83654e+04    3.78749e+05    9.44072e+05   -5.82047e+04   -7.30529e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12514e+04   -5.86492e+06    1.18673e+06   -4.67819e+06   -3.83609e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14023e+02   -2.11422e+02    1.00881e+01    5.34052e-06

           Step           Time
       48630000    97260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12209e+04    6.00290e+04    4.09393e+04    3.61360e+03   -9.67276e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84746e+04    3.78826e+05    9.54082e+05   -5.81854e+04   -7.31643e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09845e+04   -5.86612e+06    1.17988e+06   -4.68624e+06   -3.83598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12211e+02   -2.11283e+02    1.00853e+02    5.34650e-06

           Step           Time
       48635000    97270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14320e+04    6.00938e+04    4.09433e+04    3.76751e+03   -9.42659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82662e+04    3.77995e+05    9.45682e+05   -5.81876e+04   -7.30935e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09357e+04   -5.86785e+06    1.18294e+06   -4.68491e+06   -3.83586e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13021e+02   -2.11298e+02   -4.87013e+01    5.25243e-06

           Step           Time
       48640000    97280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15282e+04    6.05357e+04    4.14140e+04    3.60875e+03   -9.73171e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83260e+04    3.78622e+05    9.46962e+05   -5.81841e+04   -7.30627e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13826e+04   -5.86181e+06    1.18319e+06   -4.67862e+06   -3.83577e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.11273e+02    2.52797e+01    5.32645e-06

           Step           Time
       48645000    97290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15999e+04    5.96672e+04    4.10403e+04    3.70034e+03   -9.72572e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82624e+04    3.78863e+05    9.51450e+05   -5.81141e+04   -7.31180e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09235e+04   -5.86413e+06    1.18059e+06   -4.68354e+06   -3.83570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12399e+02   -2.10766e+02    2.19336e+01    5.26570e-06

           Step           Time
       48650000    97300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15545e+04    5.97947e+04    4.09631e+04    3.79347e+03   -9.72494e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81433e+04    3.78024e+05    9.51188e+05   -5.81617e+04   -7.31108e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11090e+04   -5.86440e+06    1.18082e+06   -4.68358e+06   -3.83563e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12459e+02   -2.11111e+02   -5.92652e+00    5.26072e-06

           Step           Time
       48655000    97310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18672e+04    6.00309e+04    4.09641e+04    3.75013e+03   -9.65737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83517e+04    3.78088e+05    9.50797e+05   -5.82228e+04   -7.31104e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08959e+04   -5.86418e+06    1.18320e+06   -4.68099e+06   -3.83559e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13088e+02   -2.11554e+02    6.15730e+01    5.24639e-06

           Step           Time
       48660000    97320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17713e+04    5.98784e+04    4.08697e+04    3.63481e+03   -9.42981e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81881e+04    3.78895e+05    9.49257e+05   -5.81071e+04   -7.30799e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08217e+04   -5.86221e+06    1.18264e+06   -4.67957e+06   -3.83557e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12942e+02   -2.10715e+02    1.46091e+00    5.33586e-06

Writing checkpoint, step 48662200 at Fri Sep 13 01:35:34 2024


           Step           Time
       48665000    97330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18763e+04    6.01084e+04    4.10702e+04    3.56532e+03   -9.62664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82393e+04    3.78924e+05    9.45956e+05   -5.80968e+04   -7.30129e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09830e+04   -5.85829e+06    1.18404e+06   -4.67425e+06   -3.83539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13312e+02   -2.10640e+02   -2.13396e+01    5.30634e-06

           Step           Time
       48670000    97340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23269e+04    6.02256e+04    4.07573e+04    3.66816e+03   -9.45099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78558e+04    3.77503e+05    9.51521e+05   -5.82177e+04   -7.30987e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11689e+04   -5.86251e+06    1.18329e+06   -4.67922e+06   -3.83531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13114e+02   -2.11517e+02   -5.75206e+00    5.29986e-06

           Step           Time
       48675000    97350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15718e+04    6.02057e+04    4.06929e+04    3.69932e+03   -9.80955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81970e+04    3.78260e+05    9.48098e+05   -5.81462e+04   -7.30384e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10172e+04   -5.86005e+06    1.18369e+06   -4.67636e+06   -3.83523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13220e+02   -2.10998e+02    2.05017e+01    5.44262e-06

           Step           Time
       48680000    97360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14008e+04    6.11346e+04    4.10057e+04    3.75997e+03   -9.57846e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82162e+04    3.78536e+05    9.45848e+05   -5.82167e+04   -7.30145e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08997e+04   -5.85845e+06    1.18193e+06   -4.67651e+06   -3.83509e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12754e+02   -2.11509e+02    1.28549e+01    5.23897e-06

           Step           Time
       48685000    97370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16849e+04    5.94666e+04    4.10813e+04    3.80011e+03   -9.54263e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81768e+04    3.78342e+05    9.47938e+05   -5.81645e+04   -7.30579e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09172e+04   -5.86209e+06    1.18095e+06   -4.68114e+06   -3.83512e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12494e+02   -2.11131e+02    1.66878e+01    5.32247e-06

           Step           Time
       48690000    97380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12612e+04    6.00193e+04    4.10561e+04    3.55430e+03   -9.60323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83355e+04    3.78275e+05    9.54280e+05   -5.81975e+04   -7.31330e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09918e+04   -5.86333e+06    1.18488e+06   -4.67844e+06   -3.83497e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13534e+02   -2.11370e+02    1.05948e+02    5.33687e-06

           Step           Time
       48695000    97390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16217e+04    6.00649e+04    4.09887e+04    3.68829e+03   -9.58133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83772e+04    3.77863e+05    9.45386e+05   -5.81296e+04   -7.29981e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09720e+04   -5.85856e+06    1.18335e+06   -4.67521e+06   -3.83495e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13130e+02   -2.10878e+02    1.85082e+00    5.32691e-06

           Step           Time
       48700000    97400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17452e+04    6.06199e+04    4.11931e+04    3.64574e+03   -9.73323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80919e+04    3.77931e+05    9.44350e+05   -5.81024e+04   -7.29889e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15273e+04   -5.85762e+06    1.18295e+06   -4.67467e+06   -3.83484e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13023e+02   -2.10681e+02   -3.20342e+01    5.35052e-06

           Step           Time
       48705000    97410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16774e+04    5.97443e+04    4.13552e+04    3.67243e+03   -9.41405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80887e+04    3.78366e+05    9.49483e+05   -5.82615e+04   -7.30904e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09189e+04   -5.86341e+06    1.18405e+06   -4.67936e+06   -3.83478e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.11835e+02    5.28143e+01    5.30622e-06

           Step           Time
       48710000    97420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17286e+04    6.00501e+04    4.10209e+04    3.67054e+03   -9.59990e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82749e+04    3.78224e+05    9.49058e+05   -5.81696e+04   -7.30782e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09661e+04   -5.86260e+06    1.18195e+06   -4.68065e+06   -3.83459e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12758e+02   -2.11168e+02    2.76167e+01    5.22020e-06

           Step           Time
       48715000    97430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16062e+04    5.99010e+04    4.07831e+04    3.67847e+03   -9.54242e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82117e+04    3.77826e+05    9.45249e+05   -5.80831e+04   -7.29515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12287e+04   -5.85429e+06    1.18354e+06   -4.67075e+06   -3.83460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13181e+02   -2.10541e+02   -2.91400e+01    5.28225e-06

           Step           Time
       48720000    97440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17616e+04    5.99332e+04    4.07538e+04    3.76031e+03   -9.67829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81634e+04    3.77807e+05    9.45730e+05   -5.81078e+04   -7.30217e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06841e+04   -5.86136e+06    1.18237e+06   -4.67900e+06   -3.83455e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12869e+02   -2.10720e+02   -5.87087e+01    5.36029e-06

           Step           Time
       48725000    97450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16142e+04    5.95164e+04    4.12284e+04    3.60993e+03   -9.66693e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79772e+04    3.77980e+05    9.50070e+05   -5.81719e+04   -7.30955e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08001e+04   -5.86459e+06    1.18237e+06   -4.68222e+06   -3.83438e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12871e+02   -2.11185e+02    2.48481e+00    5.23389e-06

           Step           Time
       48730000    97460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15872e+04    5.97990e+04    4.08154e+04    3.57223e+03   -9.52600e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79921e+04    3.78358e+05    9.45718e+05   -5.81944e+04   -7.30599e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06887e+04   -5.86518e+06    1.18407e+06   -4.68111e+06   -3.83435e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13319e+02   -2.11348e+02   -3.13888e+01    5.26597e-06

           Step           Time
       48735000    97470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13391e+04    5.99461e+04    4.09041e+04    3.59812e+03   -9.57992e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83190e+04    3.79061e+05    9.48238e+05   -5.80958e+04   -7.30492e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10222e+04   -5.86017e+06    1.18304e+06   -4.67713e+06   -3.83419e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13047e+02   -2.10633e+02    3.85780e+01    5.27923e-06

           Step           Time
       48740000    97480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20453e+04    5.97005e+04    4.08151e+04    3.70284e+03   -9.78028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83316e+04    3.77134e+05    9.51377e+05   -5.82120e+04   -7.31098e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09564e+04   -5.86491e+06    1.17998e+06   -4.68493e+06   -3.83409e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12238e+02   -2.11475e+02    4.79554e+01    5.20505e-06

           Step           Time
       48745000    97490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16976e+04    6.03226e+04    4.07905e+04    3.63729e+03   -9.74965e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79432e+04    3.77270e+05    9.43981e+05   -5.82001e+04   -7.30017e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12137e+04   -5.86126e+06    1.18401e+06   -4.67725e+06   -3.83408e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.11389e+02   -3.21013e+01    5.33384e-06

           Step           Time
       48750000    97500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15445e+04    6.02194e+04    4.10138e+04    3.67289e+03   -9.56682e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79898e+04    3.77256e+05    9.47971e+05   -5.81313e+04   -7.30892e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06488e+04   -5.86630e+06    1.18404e+06   -4.68225e+06   -3.83395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13313e+02   -2.10890e+02   -4.21361e+01    5.34588e-06

           Step           Time
       48755000    97510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14535e+04    5.95303e+04    4.10825e+04    3.73060e+03   -9.51902e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82254e+04    3.78772e+05    9.47575e+05   -5.80941e+04   -7.30717e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13209e+04   -5.86309e+06    1.18410e+06   -4.67899e+06   -3.83382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13329e+02   -2.10621e+02   -9.24136e-02    5.28551e-06

           Step           Time
       48760000    97520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11335e+04    6.01514e+04    4.09881e+04    3.65176e+03   -9.59339e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82394e+04    3.78132e+05    9.48986e+05   -5.81767e+04   -7.30977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11603e+04   -5.86509e+06    1.18178e+06   -4.68331e+06   -3.83365e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12715e+02   -2.11220e+02    2.07540e+01    5.25591e-06

           Step           Time
       48765000    97530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17467e+04    5.98181e+04    4.12459e+04    3.72219e+03   -9.73266e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80878e+04    3.78081e+05    9.43552e+05   -5.81208e+04   -7.30138e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11342e+04   -5.86185e+06    1.18363e+06   -4.67822e+06   -3.83358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13202e+02   -2.10814e+02   -5.93239e+01    5.24059e-06

           Step           Time
       48770000    97540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18705e+04    6.03408e+04    4.09735e+04    3.72929e+03   -9.53764e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80293e+04    3.78070e+05    9.43073e+05   -5.80735e+04   -7.29465e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10041e+04   -5.85517e+06    1.17870e+06   -4.67647e+06   -3.83355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11899e+02   -2.10472e+02   -9.60708e+01    5.26785e-06

           Step           Time
       48775000    97550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18483e+04    5.96442e+04    4.11489e+04    3.68178e+03   -9.59330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82047e+04    3.77949e+05    9.46260e+05   -5.81275e+04   -7.30793e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09536e+04   -5.86596e+06    1.18343e+06   -4.68253e+06   -3.83345e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13151e+02   -2.10863e+02   -6.08347e+01    5.29977e-06

           Step           Time
       48780000    97560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17254e+04    6.02311e+04    4.12346e+04    3.71432e+03   -9.52123e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84086e+04    3.78498e+05    9.43970e+05   -5.81036e+04   -7.29670e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09352e+04   -5.85560e+06    1.18409e+06   -4.67152e+06   -3.83333e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13325e+02   -2.10690e+02   -5.83011e+01    5.26640e-06

           Step           Time
       48785000    97570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15844e+04    5.99583e+04    4.11866e+04    3.86977e+03   -9.48955e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81042e+04    3.77476e+05    9.45363e+05   -5.81371e+04   -7.30048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07689e+04   -5.85980e+06    1.18305e+06   -4.67675e+06   -3.83327e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13049e+02   -2.10932e+02   -3.89283e+01    5.34429e-06

           Step           Time
       48790000    97580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17106e+04    6.00004e+04    4.10491e+04    3.61909e+03   -9.64394e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81621e+04    3.79002e+05    9.47750e+05   -5.81607e+04   -7.30691e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12432e+04   -5.86218e+06    1.18332e+06   -4.67886e+06   -3.83314e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13120e+02   -2.11103e+02    2.34751e+01    5.30235e-06

           Step           Time
       48795000    97590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17713e+04    6.06157e+04    4.09016e+04    3.61387e+03   -9.75552e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81457e+04    3.77733e+05    9.52078e+05   -5.80642e+04   -7.30734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12027e+04   -5.85910e+06    1.18529e+06   -4.67381e+06   -3.83300e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13643e+02   -2.10404e+02    3.18839e+01    5.38307e-06

           Step           Time
       48800000    97600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11717e+04    5.99349e+04    4.16398e+04    3.69514e+03   -9.62752e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83944e+04    3.77946e+05    9.46013e+05   -5.80437e+04   -7.30275e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11093e+04   -5.86052e+06    1.18238e+06   -4.67814e+06   -3.83292e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12874e+02   -2.10256e+02   -2.64956e+01    5.23156e-06

           Step           Time
       48805000    97610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14998e+04    6.04892e+04    4.11746e+04    3.63110e+03   -9.72770e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84381e+04    3.77220e+05    9.50440e+05   -5.81283e+04   -7.30572e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11019e+04   -5.85958e+06    1.18437e+06   -4.67521e+06   -3.83287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13400e+02   -2.10868e+02    2.03866e+01    5.25760e-06

           Step           Time
       48810000    97620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18305e+04    5.98103e+04    4.09551e+04    3.50983e+03   -9.55567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82860e+04    3.78267e+05    9.49664e+05   -5.82678e+04   -7.30422e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10748e+04   -5.85864e+06    1.18280e+06   -4.67585e+06   -3.83273e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12982e+02   -2.11880e+02    5.23834e+01    5.26376e-06

           Step           Time
       48815000    97630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17398e+04    6.02546e+04    4.08219e+04    3.73567e+03   -9.56839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80162e+04    3.77802e+05    9.46598e+05   -5.81757e+04   -7.30367e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08248e+04   -5.86162e+06    1.18212e+06   -4.67950e+06   -3.83262e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12804e+02   -2.11212e+02   -2.33978e+01    5.22802e-06

           Step           Time
       48820000    97640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17800e+04    6.03564e+04    4.10835e+04    3.62116e+03   -9.38628e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82615e+04    3.77630e+05    9.46478e+05   -5.80669e+04   -7.29850e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15312e+04   -5.85521e+06    1.18676e+06   -4.66845e+06   -3.83255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14033e+02   -2.10424e+02    3.97243e+00    5.30251e-06

           Step           Time
       48825000    97650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16915e+04    5.93751e+04    4.11487e+04    3.66259e+03   -9.68717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83167e+04    3.78465e+05    9.44974e+05   -5.82002e+04   -7.30206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09149e+04   -5.86140e+06    1.18530e+06   -4.67611e+06   -3.83249e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13644e+02   -2.11390e+02   -3.49391e+00    5.28740e-06

           Step           Time
       48830000    97660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15847e+04    5.98477e+04    4.11465e+04    3.74481e+03   -9.80090e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81814e+04    3.77002e+05    9.50310e+05   -5.81220e+04   -7.30927e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10759e+04   -5.86430e+06    1.18292e+06   -4.68138e+06   -3.83234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13015e+02   -2.10823e+02    2.85094e+01    5.34653e-06

Writing checkpoint, step 48830800 at Fri Sep 13 01:50:34 2024


           Step           Time
       48835000    97670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18084e+04    5.96226e+04    4.10150e+04    3.79480e+03   -9.60664e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81818e+04    3.77565e+05    9.50644e+05   -5.81785e+04   -7.30813e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09848e+04   -5.86230e+06    1.18408e+06   -4.67823e+06   -3.83234e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13321e+02   -2.11233e+02    5.34547e+01    5.31855e-06

           Step           Time
       48840000    97680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15875e+04    5.98278e+04    4.10367e+04    3.66408e+03   -9.52304e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82965e+04    3.78016e+05    9.47095e+05   -5.81882e+04   -7.30573e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07781e+04   -5.86314e+06    1.18314e+06   -4.68000e+06   -3.83220e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13075e+02   -2.11303e+02   -3.25903e+00    5.23045e-06

           Step           Time
       48845000    97690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15196e+04    5.96830e+04    4.10421e+04    3.59390e+03   -9.43303e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82316e+04    3.78418e+05    9.51623e+05   -5.81389e+04   -7.31109e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10298e+04   -5.86352e+06    1.18116e+06   -4.68236e+06   -3.83211e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12550e+02   -2.10945e+02    6.24022e+01    5.28277e-06

           Step           Time
       48850000    97700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20276e+04    6.01011e+04    4.08408e+04    3.71238e+03   -9.59928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82141e+04    3.79177e+05    9.45709e+05   -5.81258e+04   -7.29780e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13042e+04   -5.85444e+06    1.18757e+06   -4.66687e+06   -3.83201e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14247e+02   -2.10850e+02   -2.59811e+00    5.32618e-06

           Step           Time
       48855000    97710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13943e+04    6.02680e+04    4.10292e+04    3.71043e+03   -9.57457e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84089e+04    3.77777e+05    9.47329e+05   -5.81767e+04   -7.30493e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08805e+04   -5.86189e+06    1.18233e+06   -4.67955e+06   -3.83185e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12860e+02   -2.11220e+02   -1.77749e+01    5.23160e-06

           Step           Time
       48860000    97720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15445e+04    6.00636e+04    4.08357e+04    3.80549e+03   -9.57096e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82637e+04    3.77487e+05    9.45160e+05   -5.81298e+04   -7.30122e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09010e+04   -5.86086e+06    1.18543e+06   -4.67542e+06   -3.83193e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13680e+02   -2.10879e+02   -3.81866e+01    5.28140e-06

           Step           Time
       48865000    97730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17194e+04    6.05184e+04    4.11799e+04    3.80867e+03   -9.66873e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80442e+04    3.77999e+05    9.47958e+05   -5.80846e+04   -7.30173e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14443e+04   -5.85682e+06    1.18503e+06   -4.67179e+06   -3.83177e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13573e+02   -2.10552e+02   -5.48201e-01    5.33155e-06

           Step           Time
       48870000    97740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17217e+04    6.06505e+04    4.09933e+04    3.58805e+03   -9.53020e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81248e+04    3.77718e+05    9.48699e+05   -5.81027e+04   -7.30501e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10923e+04   -5.86006e+06    1.18158e+06   -4.67847e+06   -3.83164e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12662e+02   -2.10683e+02    1.37738e+01    5.30479e-06

           Step           Time
       48875000    97750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13490e+04    5.96381e+04    4.12430e+04    3.80620e+03   -9.59133e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80734e+04    3.78204e+05    9.46651e+05   -5.80766e+04   -7.30206e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12590e+04   -5.85951e+06    1.17949e+06   -4.68002e+06   -3.83160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12108e+02   -2.10494e+02   -2.47554e+01    5.28191e-06

           Step           Time
       48880000    97760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21602e+04    5.95464e+04    4.10814e+04    3.67398e+03   -9.50840e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80166e+04    3.77619e+05    9.46028e+05   -5.81243e+04   -7.30482e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08062e+04   -5.86352e+06    1.18242e+06   -4.68110e+06   -3.83147e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12883e+02   -2.10839e+02   -3.38251e+01    5.30881e-06

           Step           Time
       48885000    97770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15250e+04    6.05386e+04    4.12435e+04    3.74844e+03   -9.74121e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81761e+04    3.77115e+05    9.43326e+05   -5.80756e+04   -7.30023e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10629e+04   -5.86131e+06    1.18310e+06   -4.67821e+06   -3.83131e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13062e+02   -2.10486e+02   -5.40664e+01    5.32848e-06

           Step           Time
       48890000    97780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14682e+04    5.91647e+04    4.12116e+04    3.53079e+03   -9.57920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83737e+04    3.78042e+05    9.46766e+05   -5.81320e+04   -7.30776e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12922e+04   -5.86563e+06    1.18117e+06   -4.68446e+06   -3.83128e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12552e+02   -2.10895e+02   -3.08998e+01    5.30322e-06

           Step           Time
       48895000    97790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15345e+04    6.02789e+04    4.11343e+04    3.74038e+03   -9.65610e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82769e+04    3.77963e+05    9.48476e+05   -5.81187e+04   -7.30695e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09116e+04   -5.86241e+06    1.18278e+06   -4.67962e+06   -3.83114e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12979e+02   -2.10799e+02   -1.94564e+00    5.24731e-06

           Step           Time
       48900000    97800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19089e+04    6.05809e+04    4.11612e+04    3.72424e+03   -9.63453e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80223e+04    3.77577e+05    9.48422e+05   -5.81225e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10767e+04   -5.85870e+06    1.18390e+06   -4.67480e+06   -3.83109e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13274e+02   -2.10826e+02   -1.79587e+00    5.23882e-06

           Step           Time
       48905000    97810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16735e+04    5.96229e+04    4.14842e+04    3.65567e+03   -9.58553e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82612e+04    3.77990e+05    9.47481e+05   -5.82107e+04   -7.30537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10347e+04   -5.86196e+06    1.18376e+06   -4.67820e+06   -3.83110e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13238e+02   -2.11466e+02    2.46406e+01    5.21640e-06

           Step           Time
       48910000    97820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17966e+04    6.04613e+04    4.13878e+04    3.59304e+03   -9.63052e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81759e+04    3.77075e+05    9.45420e+05   -5.81211e+04   -7.29895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10236e+04   -5.85777e+06    1.18136e+06   -4.67641e+06   -3.83089e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12603e+02   -2.10816e+02   -1.99626e+01    5.26436e-06

           Step           Time
       48915000    97830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12530e+04    5.94878e+04    4.13480e+04    3.77366e+03   -9.70645e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83407e+04    3.77926e+05    9.48154e+05   -5.82422e+04   -7.31019e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12022e+04   -5.86665e+06    1.18289e+06   -4.68376e+06   -3.83091e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13007e+02   -2.11695e+02   -8.54572e+00    5.34903e-06

           Step           Time
       48920000    97840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16390e+04    6.00472e+04    4.10659e+04    3.70044e+03   -9.74782e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81308e+04    3.78686e+05    9.47255e+05   -5.81473e+04   -7.30816e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08432e+04   -5.86469e+06    1.18396e+06   -4.68073e+06   -3.83082e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13290e+02   -2.11006e+02   -4.18791e+01    5.27237e-06

           Step           Time
       48925000    97850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15613e+04    5.98332e+04    4.11121e+04    3.80822e+03   -9.59321e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81906e+04    3.78121e+05    9.48685e+05   -5.81910e+04   -7.30694e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09965e+04   -5.86242e+06    1.18112e+06   -4.68130e+06   -3.83069e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12538e+02   -2.11323e+02    3.02929e+01    5.32064e-06

           Step           Time
       48930000    97860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17808e+04    5.97670e+04    4.13633e+04    3.66152e+03   -9.66162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83541e+04    3.77776e+05    9.47939e+05   -5.81155e+04   -7.30623e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08986e+04   -5.86247e+06    1.18366e+06   -4.67881e+06   -3.83057e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13210e+02   -2.10776e+02   -8.61477e+00    5.24031e-06

           Step           Time
       48935000    97870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17708e+04    5.97340e+04    4.13353e+04    3.79654e+03   -9.61951e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82824e+04    3.78459e+05    9.45525e+05   -5.81861e+04   -7.30073e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11862e+04   -5.85845e+06    1.18698e+06   -4.67147e+06   -3.83052e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14089e+02   -2.11287e+02    3.47705e+01    5.26601e-06

           Step           Time
       48940000    97880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16758e+04    6.04994e+04    4.09809e+04    3.70784e+03   -9.72415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83193e+04    3.76852e+05    9.50624e+05   -5.82041e+04   -7.31048e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12707e+04   -5.86448e+06    1.18388e+06   -4.68060e+06   -3.83043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13270e+02   -2.11418e+02    2.00788e+01    5.18372e-06

           Step           Time
       48945000    97890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17106e+04    5.93915e+04    4.12207e+04    3.70789e+03   -9.72980e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83113e+04    3.77369e+05    9.48503e+05   -5.80456e+04   -7.30522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12852e+04   -5.86149e+06    1.18028e+06   -4.68122e+06   -3.83043e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12316e+02   -2.10270e+02   -2.09292e+01    5.26975e-06

           Step           Time
       48950000    97900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10782e+04    6.03322e+04    4.14113e+04    3.68786e+03   -9.66803e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82151e+04    3.77500e+05    9.48699e+05   -5.82483e+04   -7.30954e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11125e+04   -5.86542e+06    1.18006e+06   -4.68536e+06   -3.83027e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12258e+02   -2.11739e+02    4.97438e+01    5.30326e-06

           Step           Time
       48955000    97910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15536e+04    5.94248e+04    4.12093e+04    3.69096e+03   -9.65591e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82547e+04    3.77339e+05    9.48119e+05   -5.81634e+04   -7.30360e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10148e+04   -5.86081e+06    1.18220e+06   -4.67861e+06   -3.83020e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12826e+02   -2.11123e+02   -1.12447e+01    5.30059e-06

           Step           Time
       48960000    97920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16892e+04    6.02800e+04    4.09797e+04    3.69167e+03   -9.67732e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81034e+04    3.76956e+05    9.48622e+05   -5.82246e+04   -7.30712e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07689e+04   -5.86393e+06    1.18284e+06   -4.68108e+06   -3.83013e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12996e+02   -2.11567e+02    3.29240e+01    5.35708e-06

           Step           Time
       48965000    97930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19951e+04    6.00008e+04    4.11784e+04    3.69252e+03   -9.56459e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81088e+04    3.77139e+05    9.49012e+05   -5.81629e+04   -7.30739e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12216e+04   -5.86277e+06    1.18206e+06   -4.68070e+06   -3.83005e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12788e+02   -2.11119e+02   -1.98753e+01    5.23198e-06

           Step           Time
       48970000    97940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17099e+04    6.02226e+04    4.11851e+04    3.51924e+03   -9.50092e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81231e+04    3.77086e+05    9.47508e+05   -5.81168e+04   -7.30188e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10297e+04   -5.85912e+06    1.18492e+06   -4.67419e+06   -3.82999e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13546e+02   -2.10785e+02    2.29145e+00    5.28352e-06

           Step           Time
       48975000    97950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18840e+04    5.98517e+04    4.11664e+04    3.86674e+03   -9.47433e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83147e+04    3.77196e+05    9.49333e+05   -5.81327e+04   -7.30625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11117e+04   -5.86114e+06    1.18160e+06   -4.67954e+06   -3.82983e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12666e+02   -2.10901e+02    5.58643e+00    5.36248e-06

           Step           Time
       48980000    97960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15880e+04    6.05360e+04    4.11959e+04    3.68978e+03   -9.53631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80588e+04    3.77426e+05    9.52130e+05   -5.81875e+04   -7.30972e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12455e+04   -5.86157e+06    1.18330e+06   -4.67827e+06   -3.82970e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13117e+02   -2.11298e+02    6.05421e+01    5.34856e-06

           Step           Time
       48985000    97970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18532e+04    5.98241e+04    4.11512e+04    3.80214e+03   -9.52910e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82036e+04    3.77411e+05    9.49398e+05   -5.81301e+04   -7.30654e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13619e+04   -5.86119e+06    1.18140e+06   -4.67979e+06   -3.82964e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12613e+02   -2.10881e+02   -1.03697e+01    5.27518e-06

           Step           Time
       48990000    97980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20522e+04    5.90114e+04    4.11149e+04    3.56547e+03   -9.70203e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82162e+04    3.77595e+05    9.43628e+05   -5.81943e+04   -7.29864e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08461e+04   -5.86051e+06    1.17865e+06   -4.68186e+06   -3.82958e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11885e+02   -2.11347e+02   -1.04331e+01    5.32065e-06

           Step           Time
       48995000    97990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14803e+04    6.03772e+04    4.11688e+04    3.62538e+03   -9.67889e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83156e+04    3.77162e+05    9.50322e+05   -5.81640e+04   -7.30696e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11017e+04   -5.86125e+06    1.18202e+06   -4.67923e+06   -3.82952e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.11127e+02    4.93287e+01    5.28394e-06

Writing checkpoint, step 48999300 at Fri Sep 13 02:05:34 2024


           Step           Time
       49000000    98000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17927e+04    6.00235e+04    4.13548e+04    3.84158e+03   -9.71157e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81813e+04    3.78181e+05    9.51033e+05   -5.81904e+04   -7.30898e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11017e+04   -5.86138e+06    1.18560e+06   -4.67578e+06   -3.82948e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13725e+02   -2.11319e+02    4.14296e+01    5.29950e-06

           Step           Time
       49005000    98010.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13532e+04    5.99948e+04    4.08019e+04    3.73164e+03   -9.39426e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83278e+04    3.78247e+05    9.52622e+05   -5.81626e+04   -7.31436e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12219e+04   -5.86562e+06    1.18199e+06   -4.68363e+06   -3.82936e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12770e+02   -2.11117e+02    6.73448e+01    5.29138e-06

           Step           Time
       49010000    98020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13374e+04    5.94856e+04    4.12334e+04    3.66798e+03   -9.64360e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83639e+04    3.77512e+05    9.43088e+05   -5.81207e+04   -7.30320e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13007e+04   -5.86498e+06    1.18001e+06   -4.68496e+06   -3.82941e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12246e+02   -2.10813e+02   -5.09087e+01    5.35275e-06

           Step           Time
       49015000    98030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20272e+04    6.06193e+04    4.12274e+04    3.75981e+03   -9.60547e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80324e+04    3.77670e+05    9.45569e+05   -5.81411e+04   -7.29504e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12413e+04   -5.85264e+06    1.18394e+06   -4.66870e+06   -3.82926e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13286e+02   -2.10962e+02    1.13043e+01    5.32438e-06

           Step           Time
       49020000    98040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16838e+04    6.00009e+04    4.11789e+04    3.73124e+03   -9.83824e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81442e+04    3.78648e+05    9.48955e+05   -5.81642e+04   -7.30907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10888e+04   -5.86364e+06    1.18126e+06   -4.68238e+06   -3.82917e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12576e+02   -2.11129e+02   -1.50803e+01    5.30291e-06

           Step           Time
       49025000    98050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16504e+04    5.91645e+04    4.11067e+04    3.61773e+03   -9.49797e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80827e+04    3.77570e+05    9.50140e+05   -5.81745e+04   -7.30994e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07303e+04   -5.86555e+06    1.17912e+06   -4.68643e+06   -3.82913e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12011e+02   -2.11203e+02    3.61249e-01    5.26783e-06

           Step           Time
       49030000    98060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14381e+04    6.01815e+04    4.13025e+04    3.81074e+03   -9.71812e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81729e+04    3.77985e+05    9.50301e+05   -5.82582e+04   -7.31231e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07468e+04   -5.86634e+06    1.18469e+06   -4.68166e+06   -3.82899e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13483e+02   -2.11811e+02    4.42954e+01    5.37391e-06

           Step           Time
       49035000    98070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16995e+04    5.96794e+04    4.11169e+04    3.59200e+03   -9.70946e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82028e+04    3.78638e+05    9.46348e+05   -5.80941e+04   -7.30379e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09835e+04   -5.86133e+06    1.18150e+06   -4.67983e+06   -3.82892e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12639e+02   -2.10621e+02   -2.79400e+01    5.37033e-06

           Step           Time
       49040000    98080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20353e+04    6.00548e+04    4.11555e+04    3.54338e+03   -9.66565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81094e+04    3.78050e+05    9.49524e+05   -5.81408e+04   -7.31041e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10581e+04   -5.86469e+06    1.18368e+06   -4.68102e+06   -3.82878e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13215e+02   -2.10959e+02   -5.45357e+00    5.25086e-06

           Step           Time
       49045000    98090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18590e+04    6.04675e+04    4.10977e+04    3.59464e+03   -9.66279e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82216e+04    3.77575e+05    9.50662e+05   -5.81192e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11552e+04   -5.86089e+06    1.18272e+06   -4.67816e+06   -3.82876e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.10803e+02    3.24166e+01    5.28817e-06

           Step           Time
       49050000    98100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13553e+04    6.03580e+04    4.10112e+04    3.66216e+03   -9.66476e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84091e+04    3.77573e+05    9.47837e+05   -5.81895e+04   -7.31014e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11668e+04   -5.86663e+06    1.18183e+06   -4.68480e+06   -3.82862e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12726e+02   -2.11312e+02   -6.80482e+00    5.26446e-06

           Step           Time
       49055000    98110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16783e+04    5.97654e+04    4.14164e+04    3.52762e+03   -9.74247e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82747e+04    3.76922e+05    9.44339e+05   -5.81652e+04   -7.30468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09695e+04   -5.86569e+06    1.18365e+06   -4.68204e+06   -3.82865e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13209e+02   -2.11136e+02   -2.33946e+01    5.35026e-06

           Step           Time
       49060000    98120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14316e+04    5.99233e+04    4.13108e+04    3.71738e+03   -9.81358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81911e+04    3.76909e+05    9.46028e+05   -5.80894e+04   -7.30437e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11764e+04   -5.86358e+06    1.18348e+06   -4.68010e+06   -3.82850e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13164e+02   -2.10587e+02   -7.48674e+01    5.29154e-06

           Step           Time
       49065000    98130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18761e+04    5.95710e+04    4.09822e+04    3.64270e+03   -9.79635e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82822e+04    3.77717e+05    9.52707e+05   -5.81842e+04   -7.30980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07548e+04   -5.86225e+06    1.17944e+06   -4.68281e+06   -3.82836e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12095e+02   -2.11273e+02    6.82520e+01    5.28613e-06

           Step           Time
       49070000    98140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11525e+04    6.02741e+04    4.10316e+04    3.75564e+03   -9.64654e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82703e+04    3.77154e+05    9.48015e+05   -5.81535e+04   -7.30722e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11956e+04   -5.86417e+06    1.18121e+06   -4.68296e+06   -3.82832e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12563e+02   -2.11051e+02   -1.01950e+01    5.29339e-06

           Step           Time
       49075000    98150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16805e+04    6.00933e+04    4.09966e+04    3.70992e+03   -9.55489e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83471e+04    3.77698e+05    9.48971e+05   -5.81779e+04   -7.30442e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13565e+04   -5.85930e+06    1.18530e+06   -4.67400e+06   -3.82823e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13645e+02   -2.11228e+02    4.04865e+01    5.32271e-06

           Step           Time
       49080000    98160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15910e+04    5.99700e+04    4.07113e+04    3.59077e+03   -9.71194e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82901e+04    3.77499e+05    9.50467e+05   -5.82070e+04   -7.30907e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12385e+04   -5.86363e+06    1.18226e+06   -4.68137e+06   -3.82817e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12840e+02   -2.11439e+02    5.23538e+01    5.27509e-06

           Step           Time
       49085000    98170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12476e+04    5.96499e+04    4.10845e+04    3.72481e+03   -9.54691e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83601e+04    3.76944e+05    9.49742e+05   -5.81405e+04   -7.30894e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06916e+04   -5.86519e+06    1.18213e+06   -4.68305e+06   -3.82809e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12808e+02   -2.10957e+02    4.55329e+00    5.28920e-06

           Step           Time
       49090000    98180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19098e+04    5.96150e+04    4.10543e+04    3.60967e+03   -9.77765e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82646e+04    3.76764e+05    9.48115e+05   -5.80902e+04   -7.30417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15730e+04   -5.86113e+06    1.18212e+06   -4.67900e+06   -3.82793e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12805e+02   -2.10593e+02   -7.95709e+00    5.31219e-06

           Step           Time
       49095000    98190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17785e+04    5.99128e+04    4.10736e+04    3.54300e+03   -9.53322e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82452e+04    3.77330e+05    9.47874e+05   -5.81391e+04   -7.30824e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12049e+04   -5.86495e+06    1.18121e+06   -4.68375e+06   -3.82780e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12562e+02   -2.10947e+02   -2.93280e+01    5.33631e-06

           Step           Time
       49100000    98200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12227e+04    5.98124e+04    4.09386e+04    3.72038e+03   -9.45694e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81965e+04    3.78102e+05    9.48876e+05   -5.81378e+04   -7.30708e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11817e+04   -5.86262e+06    1.18247e+06   -4.68015e+06   -3.82774e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12896e+02   -2.10937e+02   -2.49002e+01    5.27436e-06

           Step           Time
       49105000    98210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17296e+04    5.97619e+04    4.08550e+04    3.65281e+03   -9.53948e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82891e+04    3.77074e+05    9.43347e+05   -5.81604e+04   -7.29829e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11776e+04   -5.86011e+06    1.18269e+06   -4.67742e+06   -3.82766e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12954e+02   -2.11101e+02   -6.24531e+01    5.32955e-06

           Step           Time
       49110000    98220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17820e+04    5.99611e+04    4.07922e+04    3.62320e+03   -9.69762e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83614e+04    3.77894e+05    9.39748e+05   -5.80827e+04   -7.29593e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12235e+04   -5.86033e+06    1.18409e+06   -4.67624e+06   -3.82753e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13326e+02   -2.10538e+02   -8.19215e+01    5.28922e-06

           Step           Time
       49115000    98230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20659e+04    6.00058e+04    4.11151e+04    3.75802e+03   -9.66963e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83194e+04    3.77496e+05    9.45877e+05   -5.81893e+04   -7.29852e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12744e+04   -5.85647e+06    1.18020e+06   -4.67627e+06   -3.82746e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12295e+02   -2.11311e+02    1.74627e+01    5.31390e-06

           Step           Time
       49120000    98240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16938e+04    6.04132e+04    4.09262e+04    3.64305e+03   -9.43909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80693e+04    3.78190e+05    9.44002e+05   -5.80436e+04   -7.29873e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11235e+04   -5.85816e+06    1.18487e+06   -4.67328e+06   -3.82733e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13532e+02   -2.10255e+02   -7.84799e+01    5.30427e-06

           Step           Time
       49125000    98250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14508e+04    5.93127e+04    4.08957e+04    3.54773e+03   -9.63696e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84219e+04    3.78210e+05    9.45100e+05   -5.81811e+04   -7.30262e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11757e+04   -5.86232e+06    1.18197e+06   -4.68035e+06   -3.82727e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12764e+02   -2.11251e+02    1.48158e+00    5.20764e-06

           Step           Time
       49130000    98260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16715e+04    6.01434e+04    4.14767e+04    3.66035e+03   -9.73301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85562e+04    3.77542e+05    9.46935e+05   -5.81801e+04   -7.30015e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08664e+04   -5.85721e+06    1.18362e+06   -4.67359e+06   -3.82711e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13200e+02   -2.11244e+02    4.59099e+01    5.22467e-06

           Step           Time
       49135000    98270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13944e+04    6.06470e+04    4.15376e+04    3.65808e+03   -9.62937e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81657e+04    3.77580e+05    9.47377e+05   -5.81585e+04   -7.30401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12021e+04   -5.86024e+06    1.18430e+06   -4.67593e+06   -3.82703e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13382e+02   -2.11087e+02    1.29661e+01    5.32727e-06

           Step           Time
       49140000    98280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17343e+04    6.03752e+04    4.11271e+04    3.71510e+03   -9.56565e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84221e+04    3.77715e+05    9.47718e+05   -5.81216e+04   -7.30425e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10134e+04   -5.86012e+06    1.18252e+06   -4.67759e+06   -3.82688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12910e+02   -2.10820e+02    2.74792e+01    5.35013e-06

           Step           Time
       49145000    98290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15056e+04    6.00365e+04    4.12891e+04    3.79799e+03   -9.46853e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83913e+04    3.77548e+05    9.44790e+05   -5.81646e+04   -7.30124e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09067e+04   -5.86061e+06    1.18280e+06   -4.67781e+06   -3.82688e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12983e+02   -2.11132e+02   -1.92551e+01    5.21405e-06

           Step           Time
       49150000    98300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19008e+04    5.92744e+04    4.10548e+04    3.79237e+03   -9.77237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82092e+04    3.77778e+05    9.49609e+05   -5.81279e+04   -7.31037e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07797e+04   -5.86588e+06    1.17914e+06   -4.68673e+06   -3.82674e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12016e+02   -2.10865e+02   -3.40713e+01    5.26964e-06

           Step           Time
       49155000    98310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17108e+04    5.99022e+04    4.11926e+04    3.76343e+03   -9.66244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83840e+04    3.77820e+05    9.49790e+05   -5.81648e+04   -7.30769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14853e+04   -5.86147e+06    1.18437e+06   -4.67710e+06   -3.82664e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13398e+02   -2.11133e+02    3.69888e+01    5.30510e-06

           Step           Time
       49160000    98320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16375e+04    5.96088e+04    4.10234e+04    3.84325e+03   -9.64202e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82327e+04    3.77505e+05    9.49238e+05   -5.81785e+04   -7.30728e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16445e+04   -5.86236e+06    1.17943e+06   -4.68293e+06   -3.82663e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12092e+02   -2.11232e+02   -6.24500e+00    5.30546e-06

           Step           Time
       49165000    98330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17099e+04    5.95657e+04    4.11914e+04    3.79798e+03   -9.60550e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81642e+04    3.78517e+05    9.46933e+05   -5.81444e+04   -7.30537e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09667e+04   -5.86227e+06    1.18384e+06   -4.67843e+06   -3.82653e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13259e+02   -2.10985e+02   -1.26641e+01    5.42070e-06

Writing checkpoint, step 49167900 at Fri Sep 13 02:20:34 2024


           Step           Time
       49170000    98340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14003e+04    6.06504e+04    4.11429e+04    3.71431e+03   -9.91723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83025e+04    3.78599e+05    9.46638e+05   -5.81562e+04   -7.30087e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10808e+04   -5.85742e+06    1.18630e+06   -4.67112e+06   -3.82648e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13911e+02   -2.11071e+02    6.97176e+00    5.33777e-06

           Step           Time
       49175000    98350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14127e+04    6.01428e+04    4.11136e+04    3.76144e+03   -9.79421e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80575e+04    3.78152e+05    9.47654e+05   -5.81836e+04   -7.30515e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10053e+04   -5.86183e+06    1.18194e+06   -4.67988e+06   -3.82638e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12757e+02   -2.11269e+02    1.65296e+01    5.21224e-06

           Step           Time
       49180000    98360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18349e+04    6.02202e+04    4.11273e+04    3.68665e+03   -9.69631e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80768e+04    3.77566e+05    9.47256e+05   -5.82045e+04   -7.30295e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09928e+04   -5.86009e+06    1.18281e+06   -4.67728e+06   -3.82623e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12986e+02   -2.11421e+02    4.61612e+00    5.20539e-06

           Step           Time
       49185000    98370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19159e+04    5.93381e+04    4.14716e+04    3.69636e+03   -9.59301e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80931e+04    3.77046e+05    9.52690e+05   -5.81287e+04   -7.30895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12849e+04   -5.86113e+06    1.18015e+06   -4.68098e+06   -3.82611e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12284e+02   -2.10872e+02    3.49644e+01    5.37848e-06

           Step           Time
       49190000    98380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15935e+04    5.93720e+04    4.09014e+04    3.75098e+03   -9.77309e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83441e+04    3.78136e+05    9.50332e+05   -5.82222e+04   -7.31160e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09299e+04   -5.86623e+06    1.17990e+06   -4.68633e+06   -3.82606e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12216e+02   -2.11550e+02    4.12336e+01    5.31336e-06

           Step           Time
       49195000    98390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17924e+04    6.05248e+04    4.10937e+04    3.58999e+03   -9.72529e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82419e+04    3.78618e+05    9.44370e+05   -5.81503e+04   -7.30312e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10662e+04   -5.86170e+06    1.18582e+06   -4.67588e+06   -3.82598e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13782e+02   -2.11028e+02   -5.22700e+01    5.31796e-06

           Step           Time
       49200000    98400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16351e+04    5.95292e+04    4.09135e+04    3.70289e+03   -9.66405e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80416e+04    3.78322e+05    9.49654e+05   -5.81279e+04   -7.30922e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12378e+04   -5.86398e+06    1.18457e+06   -4.67940e+06   -3.82595e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13453e+02   -2.10865e+02   -1.85320e+01    5.29871e-06

           Step           Time
       49205000    98410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16710e+04    5.99513e+04    4.08400e+04    3.64893e+03   -9.76443e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81292e+04    3.77864e+05    9.48620e+05   -5.81925e+04   -7.30964e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09758e+04   -5.86590e+06    1.18263e+06   -4.68327e+06   -3.82582e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12938e+02   -2.11334e+02    1.17657e+01    5.28836e-06

           Step           Time
       49210000    98420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17496e+04    6.00539e+04    4.09260e+04    3.69554e+03   -9.56954e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80679e+04    3.77269e+05    9.48087e+05   -5.81554e+04   -7.30584e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06379e+04   -5.86308e+06    1.18270e+06   -4.68038e+06   -3.82572e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12958e+02   -2.11065e+02   -1.69620e+01    5.36590e-06

           Step           Time
       49215000    98430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20134e+04    5.94846e+04    4.10063e+04    3.77901e+03   -9.64452e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81886e+04    3.78089e+05    9.44756e+05   -5.81579e+04   -7.30332e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11835e+04   -5.86262e+06    1.18489e+06   -4.67773e+06   -3.82565e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13537e+02   -2.11083e+02   -6.43219e+01    5.27385e-06

           Step           Time
       49220000    98440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15652e+04    6.03545e+04    4.09334e+04    3.59889e+03   -9.54323e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81972e+04    3.77605e+05    9.46601e+05   -5.81845e+04   -7.30417e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11184e+04   -5.86193e+06    1.18104e+06   -4.68089e+06   -3.82543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12517e+02   -2.11276e+02   -6.19683e+00    5.29696e-06

           Step           Time
       49225000    98450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12064e+04    6.11127e+04    4.09802e+04    3.63396e+03   -9.62777e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81081e+04    3.77636e+05    9.46552e+05   -5.81176e+04   -7.30563e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13147e+04   -5.86283e+06    1.18519e+06   -4.67764e+06   -3.82545e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13615e+02   -2.10791e+02   -9.45529e+00    5.26990e-06

           Step           Time
       49230000    98460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10551e+04    6.00231e+04    4.11192e+04    3.63833e+03   -9.64568e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81257e+04    3.77592e+05    9.52309e+05   -5.81615e+04   -7.31307e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08905e+04   -5.86613e+06    1.18213e+06   -4.68400e+06   -3.82543e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12806e+02   -2.11109e+02    5.18167e+01    5.26825e-06

           Step           Time
       49235000    98470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15452e+04    6.04828e+04    4.07600e+04    3.63372e+03   -9.51717e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82237e+04    3.78337e+05    9.49463e+05   -5.80829e+04   -7.30502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10103e+04   -5.85916e+06    1.18300e+06   -4.67616e+06   -3.82523e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13036e+02   -2.10540e+02    7.44003e+00    5.25636e-06

           Step           Time
       49240000    98480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17662e+04    6.01159e+04    4.12706e+04    3.68346e+03   -9.63841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84452e+04    3.77287e+05    9.46305e+05   -5.81124e+04   -7.30088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10801e+04   -5.85868e+06    1.18427e+06   -4.67441e+06   -3.82521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13371e+02   -2.10754e+02    4.43413e+00    5.31229e-06

           Step           Time
       49245000    98490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15059e+04    6.02186e+04    4.10885e+04    3.79097e+03   -9.76817e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82821e+04    3.77767e+05    9.49465e+05   -5.81459e+04   -7.30794e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10421e+04   -5.86269e+06    1.18275e+06   -4.67994e+06   -3.82518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12970e+02   -2.10996e+02    3.15027e+01    5.26613e-06

           Step           Time
       49250000    98500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14045e+04    5.95314e+04    4.07643e+04    3.44909e+03   -9.48608e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80351e+04    3.78716e+05    9.54093e+05   -5.81984e+04   -7.31200e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09355e+04   -5.86275e+06    1.18121e+06   -4.68154e+06   -3.82502e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12564e+02   -2.11376e+02    8.50371e+01    5.28138e-06

           Step           Time
       49255000    98510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13838e+04    6.01013e+04    4.13227e+04    3.77366e+03   -9.54513e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83919e+04    3.78354e+05    9.47346e+05   -5.81592e+04   -7.30490e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14304e+04   -5.86050e+06    1.18143e+06   -4.67907e+06   -3.82493e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12622e+02   -2.11092e+02    4.65464e+01    5.26401e-06

           Step           Time
       49260000    98520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17470e+04    6.02986e+04    4.11018e+04    3.71067e+03   -9.61662e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80077e+04    3.77275e+05    9.47879e+05   -5.81440e+04   -7.30487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08865e+04   -5.86172e+06    1.18268e+06   -4.67904e+06   -3.82486e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12952e+02   -2.10982e+02   -4.24098e+00    5.30047e-06

           Step           Time
       49265000    98530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14848e+04    6.02941e+04    4.09229e+04    3.77788e+03   -9.80432e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82388e+04    3.77415e+05    9.48690e+05   -5.81965e+04   -7.30652e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08493e+04   -5.86285e+06    1.18589e+06   -4.67696e+06   -3.82482e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13801e+02   -2.11363e+02    3.90161e+01    5.37877e-06

           Step           Time
       49270000    98540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18280e+04    6.00214e+04    4.09165e+04    3.58033e+03   -9.64193e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80774e+04    3.77259e+05    9.42775e+05   -5.80900e+04   -7.29912e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08595e+04   -5.86153e+06    1.18286e+06   -4.67867e+06   -3.82477e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13000e+02   -2.10591e+02   -8.76202e+01    5.35229e-06

           Step           Time
       49275000    98550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20081e+04    6.00804e+04    4.10025e+04    3.87879e+03   -9.47063e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81008e+04    3.77286e+05    9.42007e+05   -5.81261e+04   -7.29555e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10425e+04   -5.85774e+06    1.18553e+06   -4.67221e+06   -3.82462e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13706e+02   -2.10852e+02   -8.38765e+01    5.27508e-06

           Step           Time
       49280000    98560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13873e+04    6.01140e+04    4.06849e+04    3.76304e+03   -9.56659e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82578e+04    3.78599e+05    9.46897e+05   -5.82036e+04   -7.30535e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10652e+04   -5.86236e+06    1.18319e+06   -4.67917e+06   -3.82450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13086e+02   -2.11414e+02   -1.14486e+01    5.33219e-06

           Step           Time
       49285000    98570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15168e+04    5.93230e+04    4.10859e+04    3.74120e+03   -9.59983e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83849e+04    3.77906e+05    9.41902e+05   -5.81419e+04   -7.30220e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09410e+04   -5.86514e+06    1.18380e+06   -4.68134e+06   -3.82452e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13249e+02   -2.10967e+02   -6.92020e+01    5.33108e-06

           Step           Time
       49290000    98580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14411e+04    5.95623e+04    4.10306e+04    3.54796e+03   -9.49120e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84740e+04    3.77027e+05    9.49617e+05   -5.81841e+04   -7.30575e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12178e+04   -5.86150e+06    1.18500e+06   -4.67651e+06   -3.82430e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13565e+02   -2.11273e+02    4.75864e+01    5.37367e-06

           Step           Time
       49295000    98590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20071e+04    6.00114e+04    4.13008e+04    3.64496e+03   -9.70522e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80445e+04    3.77289e+05    9.49232e+05   -5.81793e+04   -7.30519e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11847e+04   -5.86036e+06    1.18262e+06   -4.67774e+06   -3.82423e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12935e+02   -2.11238e+02    1.09959e+01    5.26524e-06

           Step           Time
       49300000    98600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16441e+04    5.97680e+04    4.08992e+04    3.73506e+03   -9.56010e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84343e+04    3.77847e+05    9.45926e+05   -5.81284e+04   -7.30403e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07476e+04   -5.86272e+06    1.18389e+06   -4.67884e+06   -3.82422e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13271e+02   -2.10870e+02    4.51030e+00    5.23764e-06

           Step           Time
       49305000    98610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11676e+04    6.00810e+04    4.09636e+04    3.74095e+03   -9.62805e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81597e+04    3.77448e+05    9.50915e+05   -5.82042e+04   -7.30843e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08002e+04   -5.86299e+06    1.18424e+06   -4.67875e+06   -3.82406e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13365e+02   -2.11419e+02    5.70095e+01    5.19517e-06

           Step           Time
       49310000    98620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18492e+04    6.01353e+04    4.09591e+04    3.56794e+03   -9.47173e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81757e+04    3.77453e+05    9.46244e+05   -5.81321e+04   -7.30112e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09560e+04   -5.85938e+06    1.18210e+06   -4.67728e+06   -3.82399e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12798e+02   -2.10896e+02    2.33365e+01    5.18933e-06

           Step           Time
       49315000    98630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18999e+04    6.05260e+04    4.10181e+04    3.74102e+03   -9.58259e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81919e+04    3.77480e+05    9.49210e+05   -5.81245e+04   -7.30549e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10058e+04   -5.86013e+06    1.18201e+06   -4.67812e+06   -3.82382e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12774e+02   -2.10841e+02    1.92679e+01    5.24438e-06

           Step           Time
       49320000    98640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13699e+04    5.98704e+04    4.10363e+04    3.55946e+03   -9.71809e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84196e+04    3.78672e+05    9.50836e+05   -5.81718e+04   -7.31092e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11938e+04   -5.86385e+06    1.18516e+06   -4.67869e+06   -3.82384e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13609e+02   -2.11184e+02    6.15446e+01    5.28040e-06

           Step           Time
       49325000    98650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19174e+04    5.99808e+04    4.10190e+04    3.61383e+03   -9.59162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81846e+04    3.78061e+05    9.53141e+05   -5.81269e+04   -7.30603e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12160e+04   -5.85661e+06    1.18193e+06   -4.67469e+06   -3.82376e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12752e+02   -2.10858e+02    7.60780e+01    5.23682e-06

           Step           Time
       49330000    98660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19420e+04    5.98929e+04    4.14406e+04    3.83616e+03   -9.74291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82354e+04    3.77104e+05    9.44438e+05   -5.82085e+04   -7.30102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08976e+04   -5.86118e+06    1.18292e+06   -4.67826e+06   -3.82358e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13016e+02   -2.11450e+02   -3.44535e+00    5.21464e-06

           Step           Time
       49335000    98670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16786e+04    5.93556e+04    4.10926e+04    3.54114e+03   -9.83206e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82555e+04    3.78119e+05    9.46507e+05   -5.81268e+04   -7.30318e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08735e+04   -5.86171e+06    1.18388e+06   -4.67784e+06   -3.82362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13269e+02   -2.10858e+02   -2.45868e+01    5.41958e-06

Writing checkpoint, step 49336400 at Fri Sep 13 02:35:34 2024


           Step           Time
       49340000    98680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14464e+04    5.98870e+04    4.08701e+04    3.60495e+03   -9.54395e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81673e+04    3.78004e+05    9.51074e+05   -5.81236e+04   -7.30774e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12857e+04   -5.86107e+06    1.18399e+06   -4.67708e+06   -3.82344e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13299e+02   -2.10834e+02    2.99005e+01    5.26947e-06

           Step           Time
       49345000    98690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17437e+04    6.04504e+04    4.10036e+04    3.60355e+03   -9.70734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81010e+04    3.77905e+05    9.50752e+05   -5.81747e+04   -7.31132e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09654e+04   -5.86468e+06    1.18443e+06   -4.68024e+06   -3.82331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.11205e+02    2.46726e+00    5.31124e-06

           Step           Time
       49350000    98700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14581e+04    6.07649e+04    4.09055e+04    3.67296e+03   -9.59671e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82529e+04    3.78296e+05    9.46157e+05   -5.81194e+04   -7.30321e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09989e+04   -5.86042e+06    1.18310e+06   -4.67731e+06   -3.82316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13064e+02   -2.10804e+02   -1.83344e+01    5.39525e-06

           Step           Time
       49355000    98710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13889e+04    5.95948e+04    4.10264e+04    3.68517e+03   -9.70639e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83249e+04    3.77256e+05    9.50430e+05   -5.81930e+04   -7.30916e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09794e+04   -5.86437e+06    1.17977e+06   -4.68460e+06   -3.82319e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12183e+02   -2.11337e+02   -1.80123e+00    5.32882e-06

           Step           Time
       49360000    98720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14599e+04    6.07767e+04    4.09577e+04    3.74712e+03   -9.68491e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80793e+04    3.77139e+05    9.44130e+05   -5.81375e+04   -7.30059e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11494e+04   -5.86097e+06    1.18365e+06   -4.67732e+06   -3.82310e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13208e+02   -2.10935e+02   -3.28977e+01    5.38310e-06

           Step           Time
       49365000    98730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18740e+04    6.01254e+04    4.10353e+04    3.65980e+03   -9.73189e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81975e+04    3.77189e+05    9.49234e+05   -5.81093e+04   -7.30598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08894e+04   -5.86161e+06    1.18117e+06   -4.68044e+06   -3.82303e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12552e+02   -2.10731e+02   -2.93527e+01    5.33712e-06

           Step           Time
       49370000    98740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15117e+04    5.94691e+04    4.12226e+04    3.59581e+03   -9.61392e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82793e+04    3.77544e+05    9.48054e+05   -5.81344e+04   -7.30856e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09182e+04   -5.86571e+06    1.18113e+06   -4.68459e+06   -3.82295e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12541e+02   -2.10912e+02   -9.87970e+00    5.28218e-06

           Step           Time
       49375000    98750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18709e+04    6.00412e+04    4.08988e+04    3.79091e+03   -9.68987e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80604e+04    3.78318e+05    9.45970e+05   -5.82132e+04   -7.30565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11155e+04   -5.86349e+06    1.18590e+06   -4.67759e+06   -3.82287e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13803e+02   -2.11484e+02   -1.29589e+01    5.27415e-06

           Step           Time
       49380000    98760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13777e+04    6.02992e+04    4.07958e+04    3.61381e+03   -9.52380e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83933e+04    3.76938e+05    9.47892e+05   -5.81409e+04   -7.30192e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12206e+04   -5.85906e+06    1.18474e+06   -4.67431e+06   -3.82277e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13497e+02   -2.10960e+02    3.94075e+01    5.33620e-06

           Step           Time
       49385000    98770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13711e+04    5.97854e+04    4.14489e+04    3.69002e+03   -9.64888e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82963e+04    3.77425e+05    9.45493e+05   -5.81791e+04   -7.30401e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10362e+04   -5.86330e+06    1.18707e+06   -4.67622e+06   -3.82266e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14114e+02   -2.11237e+02   -1.41984e+01    5.34677e-06

           Step           Time
       49390000    98780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18229e+04    6.05014e+04    4.11386e+04    3.68974e+03   -9.57237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81724e+04    3.77261e+05    9.46779e+05   -5.81627e+04   -7.30588e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07938e+04   -5.86345e+06    1.18487e+06   -4.67859e+06   -3.82251e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13530e+02   -2.11118e+02   -5.43801e+01    5.41220e-06

           Step           Time
       49395000    98790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17310e+04    5.96901e+04    4.10091e+04    3.70798e+03   -9.60561e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80931e+04    3.76986e+05    9.47804e+05   -5.81511e+04   -7.30589e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15731e+04   -5.86305e+06    1.18058e+06   -4.68247e+06   -3.82244e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12397e+02   -2.11034e+02   -2.29127e+01    5.38845e-06

           Step           Time
       49400000    98800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16882e+04    6.04235e+04    4.13133e+04    3.73398e+03   -9.54387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82110e+04    3.78168e+05    9.41858e+05   -5.82019e+04   -7.29399e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11355e+04   -5.85520e+06    1.18402e+06   -4.67119e+06   -3.82235e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.11402e+02    2.91251e+00    5.33831e-06

           Step           Time
       49405000    98810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14231e+04    6.03984e+04    4.10584e+04    3.66548e+03   -9.56449e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81323e+04    3.77343e+05    9.46689e+05   -5.80987e+04   -7.30135e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10724e+04   -5.85923e+06    1.18392e+06   -4.67531e+06   -3.82233e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13279e+02   -2.10654e+02   -1.61554e+01    5.31169e-06

           Step           Time
       49410000    98820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19060e+04    5.98928e+04    4.13517e+04    3.67552e+03   -9.65244e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81682e+04    3.77112e+05    9.40881e+05   -5.81535e+04   -7.29818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13184e+04   -5.86168e+06    1.18118e+06   -4.68050e+06   -3.82217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12556e+02   -2.11051e+02   -7.83524e+01    5.30419e-06

           Step           Time
       49415000    98830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16581e+04    6.00431e+04    4.14573e+04    3.66079e+03   -9.77909e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79998e+04    3.77699e+05    9.52204e+05   -5.81960e+04   -7.30945e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10933e+04   -5.86161e+06    1.18197e+06   -4.67964e+06   -3.82206e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12763e+02   -2.11359e+02    5.25040e+01    5.33748e-06

           Step           Time
       49420000    98840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13273e+04    5.98675e+04    4.15403e+04    3.75793e+03   -9.75140e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82222e+04    3.77759e+05    9.48603e+05   -5.80573e+04   -7.30690e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10374e+04   -5.86259e+06    1.17842e+06   -4.68417e+06   -3.82197e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11825e+02   -2.10354e+02   -5.23884e+01    5.34406e-06

           Step           Time
       49425000    98850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21198e+04    5.99424e+04    4.14996e+04    3.70985e+03   -9.68422e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80814e+04    3.77085e+05    9.48399e+05   -5.81308e+04   -7.30550e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12613e+04   -5.86122e+06    1.17995e+06   -4.68127e+06   -3.82186e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12229e+02   -2.10887e+02   -9.58720e+00    5.32820e-06

           Step           Time
       49430000    98860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16034e+04    5.93682e+04    4.12716e+04    3.73306e+03   -9.86605e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82725e+04    3.78188e+05    9.49734e+05   -5.80722e+04   -7.30764e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14949e+04   -5.86191e+06    1.18380e+06   -4.67811e+06   -3.82184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13248e+02   -2.10462e+02    2.12074e+01    5.39188e-06

           Step           Time
       49435000    98870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17604e+04    5.94038e+04    4.14849e+04    3.69792e+03   -9.87138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85309e+04    3.77983e+05    9.51528e+05   -5.82232e+04   -7.31025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09922e+04   -5.86296e+06    1.18074e+06   -4.68222e+06   -3.82174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12439e+02   -2.11557e+02    6.35140e+01    5.30107e-06

           Step           Time
       49440000    98880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15945e+04    6.03104e+04    4.13314e+04    3.56445e+03   -9.94979e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80199e+04    3.78178e+05    9.47266e+05   -5.81653e+04   -7.30475e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10767e+04   -5.86153e+06    1.17893e+06   -4.68259e+06   -3.82160e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11960e+02   -2.11137e+02    2.04773e+01    5.33142e-06

           Step           Time
       49445000    98890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16980e+04    5.99735e+04    4.10789e+04    3.64963e+03   -9.76066e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82237e+04    3.78451e+05    9.44040e+05   -5.81355e+04   -7.29997e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11156e+04   -5.85963e+06    1.18427e+06   -4.67537e+06   -3.82154e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13372e+02   -2.10921e+02   -3.22590e+01    5.32950e-06

           Step           Time
       49450000    98900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20437e+04    6.00134e+04    4.08954e+04    3.57195e+03   -9.62231e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79877e+04    3.77405e+05    9.45035e+05   -5.81449e+04   -7.29878e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10262e+04   -5.85857e+06    1.18376e+06   -4.67481e+06   -3.82146e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13238e+02   -2.10989e+02   -4.56184e+01    5.39461e-06

           Step           Time
       49455000    98910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15682e+04    6.04209e+04    4.13381e+04    3.75162e+03   -9.57580e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84114e+04    3.77009e+05    9.44387e+05   -5.81455e+04   -7.29965e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12708e+04   -5.85922e+06    1.18401e+06   -4.67521e+06   -3.82138e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13303e+02   -2.10993e+02   -1.41758e+01    5.40216e-06

           Step           Time
       49460000    98920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13528e+04    6.05007e+04    4.10580e+04    3.60799e+03   -9.58644e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82676e+04    3.76388e+05    9.47784e+05   -5.81729e+04   -7.30613e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11322e+04   -5.86380e+06    1.18084e+06   -4.68296e+06   -3.82126e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12466e+02   -2.11192e+02   -7.79737e-01    5.34157e-06

           Step           Time
       49465000    98930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13391e+04    6.05803e+04    4.12208e+04    3.79081e+03   -9.68789e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82418e+04    3.77046e+05    9.47103e+05   -5.81672e+04   -7.30311e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11098e+04   -5.86053e+06    1.18390e+06   -4.67663e+06   -3.82119e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13275e+02   -2.11150e+02    9.50572e+00    5.29777e-06

           Step           Time
       49470000    98940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20482e+04    5.99321e+04    4.07620e+04    3.63589e+03   -9.58181e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80382e+04    3.78037e+05    9.43870e+05   -5.80810e+04   -7.29977e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11380e+04   -5.85997e+06    1.17929e+06   -4.68068e+06   -3.82102e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12056e+02   -2.10526e+02   -7.97790e+01    5.32187e-06

           Step           Time
       49475000    98950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19718e+04    5.95798e+04    4.12630e+04    3.72151e+03   -9.66709e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80809e+04    3.77011e+05    9.46259e+05   -5.81353e+04   -7.30495e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08678e+04   -5.86400e+06    1.18432e+06   -4.67968e+06   -3.82108e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13386e+02   -2.10919e+02   -5.68308e+01    5.33412e-06

           Step           Time
       49480000    98960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16765e+04    6.01693e+04    4.11364e+04    3.76192e+03   -9.60177e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79957e+04    3.77308e+05    9.48311e+05   -5.81352e+04   -7.30687e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08475e+04   -5.86340e+06    1.18290e+06   -4.68050e+06   -3.82086e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13010e+02   -2.10918e+02    2.49593e+00    5.35160e-06

           Step           Time
       49485000    98970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13773e+04    5.97733e+04    4.11358e+04    3.66264e+03   -9.51176e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81794e+04    3.77961e+05    9.46003e+05   -5.82258e+04   -7.31236e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08818e+04   -5.87112e+06    1.18277e+06   -4.68835e+06   -3.82083e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12975e+02   -2.11576e+02   -2.51438e+01    5.36232e-06

           Step           Time
       49490000    98980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17257e+04    5.97368e+04    4.11127e+04    3.78926e+03   -9.70464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79678e+04    3.77341e+05    9.46313e+05   -5.81204e+04   -7.30286e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10826e+04   -5.86162e+06    1.18320e+06   -4.67842e+06   -3.82074e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13091e+02   -2.10811e+02   -3.41975e+01    5.25756e-06

           Step           Time
       49495000    98990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11772e+04    6.02280e+04    4.13077e+04    3.75306e+03   -9.81237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82562e+04    3.78048e+05    9.44840e+05   -5.81859e+04   -7.30053e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10143e+04   -5.85990e+06    1.18257e+06   -4.67734e+06   -3.82068e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12922e+02   -2.11286e+02    2.42570e+01    5.39842e-06

           Step           Time
       49500000    99000.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21229e+04    5.95052e+04    4.07262e+04    3.74360e+03   -9.54604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83613e+04    3.77978e+05    9.49658e+05   -5.81727e+04   -7.30962e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12811e+04   -5.86396e+06    1.18466e+06   -4.67929e+06   -3.82049e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13477e+02   -2.11190e+02    3.41301e+01    5.30069e-06

           Step           Time
       49505000    99010.00000

Writing checkpoint, step 49505000 at Fri Sep 13 02:50:34 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15717e+04    5.97407e+04    4.11580e+04    3.62091e+03   -9.64145e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82472e+04    3.77351e+05    9.44811e+05   -5.82245e+04   -7.29980e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10097e+04   -5.86015e+06    1.18554e+06   -4.67461e+06   -3.82054e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13709e+02   -2.11566e+02    1.44825e+01    5.24741e-06

           Step           Time
       49510000    99020.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14071e+04    5.97977e+04    4.11080e+04    3.65426e+03   -9.56627e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82044e+04    3.77934e+05    9.51530e+05   -5.81666e+04   -7.30870e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10243e+04   -5.86177e+06    1.18072e+06   -4.68105e+06   -3.82034e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12434e+02   -2.11146e+02    5.57497e+01    5.33324e-06

           Step           Time
       49515000    99030.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18134e+04    5.95258e+04    4.14900e+04    3.75670e+03   -9.72021e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82083e+04    3.77606e+05    9.45391e+05   -5.81473e+04   -7.30598e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07539e+04   -5.86530e+06    1.18050e+06   -4.68480e+06   -3.82031e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12376e+02   -2.11006e+02   -3.59635e+01    5.32438e-06

           Step           Time
       49520000    99040.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15328e+04    5.98511e+04    4.15619e+04    3.83658e+03   -9.84606e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83588e+04    3.78225e+05    9.44831e+05   -5.81812e+04   -7.30063e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07492e+04   -5.85971e+06    1.18155e+06   -4.67816e+06   -3.82012e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12653e+02   -2.11252e+02   -8.08898e+00    5.38375e-06

           Step           Time
       49525000    99050.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17655e+04    6.02927e+04    4.11019e+04    3.63416e+03   -9.63298e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83162e+04    3.76885e+05    9.46085e+05   -5.82038e+04   -7.30438e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09176e+04   -5.86322e+06    1.18496e+06   -4.67826e+06   -3.82007e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13555e+02   -2.11416e+02   -1.55948e+01    5.30546e-06

           Step           Time
       49530000    99060.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13033e+04    6.00586e+04    4.11031e+04    3.79800e+03   -9.61642e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81247e+04    3.76771e+05    9.46549e+05   -5.82052e+04   -7.30487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08916e+04   -5.86410e+06    1.18098e+06   -4.68311e+06   -3.81992e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12503e+02   -2.11426e+02   -1.27640e+01    5.26123e-06

           Step           Time
       49535000    99070.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16584e+04    5.95912e+04    4.12886e+04    3.80046e+03   -9.57557e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83266e+04    3.77730e+05    9.48842e+05   -5.81443e+04   -7.30672e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11923e+04   -5.86201e+06    1.18357e+06   -4.67843e+06   -3.81993e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13188e+02   -2.10984e+02   -8.31770e+00    5.43155e-06

           Step           Time
       49540000    99080.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14915e+04    6.01624e+04    4.13634e+04    3.57285e+03   -9.69916e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81262e+04    3.77823e+05    9.48835e+05   -5.82093e+04   -7.30685e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09816e+04   -5.86240e+06    1.18405e+06   -4.67835e+06   -3.81980e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13315e+02   -2.11456e+02    4.03511e+01    5.27161e-06

           Step           Time
       49545000    99090.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15413e+04    6.00245e+04    4.11543e+04    3.59797e+03   -9.73119e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82010e+04    3.77610e+05    9.53021e+05   -5.80992e+04   -7.31350e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12055e+04   -5.86498e+06    1.18373e+06   -4.68125e+06   -3.81971e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13230e+02   -2.10658e+02    5.56221e+01    5.30202e-06

           Step           Time
       49550000    99100.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15295e+04    5.99965e+04    4.10832e+04    3.79131e+03   -9.64293e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81848e+04    3.77168e+05    9.48654e+05   -5.81416e+04   -7.30635e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11541e+04   -5.86257e+06    1.18548e+06   -4.67710e+06   -3.81967e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13692e+02   -2.10965e+02    4.21335e+01    5.33276e-06

           Step           Time
       49555000    99110.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17095e+04    6.05045e+04    4.11519e+04    3.53056e+03   -9.59667e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80702e+04    3.77287e+05    9.54612e+05   -5.82072e+04   -7.31139e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10067e+04   -5.86133e+06    1.18219e+06   -4.67914e+06   -3.81947e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12821e+02   -2.11440e+02    1.08482e+02    5.34823e-06

           Step           Time
       49560000    99120.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15108e+04    5.98484e+04    4.09168e+04    3.61642e+03   -9.59604e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81258e+04    3.77711e+05    9.47194e+05   -5.81442e+04   -7.30201e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07571e+04   -5.86007e+06    1.18180e+06   -4.67828e+06   -3.81940e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12718e+02   -2.10984e+02    3.28115e+01    5.41176e-06

           Step           Time
       49565000    99130.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14543e+04    6.02995e+04    4.12163e+04    3.69347e+03   -9.51967e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81121e+04    3.76525e+05    9.46809e+05   -5.80826e+04   -7.30237e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11057e+04   -5.86076e+06    1.18049e+06   -4.68026e+06   -3.81935e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12374e+02   -2.10538e+02   -2.18821e+01    5.39075e-06

           Step           Time
       49570000    99140.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18875e+04    6.03599e+04    4.13307e+04    3.67348e+03   -9.84617e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81569e+04    3.77254e+05    9.46903e+05   -5.80802e+04   -7.29995e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11973e+04   -5.85712e+06    1.18283e+06   -4.67428e+06   -3.81920e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12992e+02   -2.10520e+02    3.84572e+00    5.30367e-06

           Step           Time
       49575000    99150.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16277e+04    6.00870e+04    4.13049e+04    3.80419e+03   -9.69464e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83944e+04    3.77258e+05    9.42147e+05   -5.81328e+04   -7.29761e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11156e+04   -5.85969e+06    1.18452e+06   -4.67517e+06   -3.81922e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13439e+02   -2.10901e+02   -6.93736e+01    5.28929e-06

           Step           Time
       49580000    99160.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14740e+04    5.98832e+04    4.08693e+04    3.67909e+03   -9.63836e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81398e+04    3.77794e+05    9.49768e+05   -5.82121e+04   -7.31168e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09813e+04   -5.86694e+06    1.18466e+06   -4.68229e+06   -3.81910e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13475e+02   -2.11476e+02   -3.51012e+00    5.36617e-06

           Step           Time
       49585000    99170.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14807e+04    6.02438e+04    4.08798e+04    3.61662e+03   -9.54769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81759e+04    3.77970e+05    9.49199e+05   -5.81643e+04   -7.30487e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10340e+04   -5.85998e+06    1.17990e+06   -4.68008e+06   -3.81896e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12215e+02   -2.11130e+02    2.26915e+01    5.36585e-06

           Step           Time
       49590000    99180.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14821e+04    6.04863e+04    4.09195e+04    3.78320e+03   -9.60415e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81051e+04    3.77602e+05    9.51584e+05   -5.81946e+04   -7.31181e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11231e+04   -5.86452e+06    1.18263e+06   -4.68189e+06   -3.81884e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12939e+02   -2.11349e+02    3.27483e+01    5.40765e-06

           Step           Time
       49595000    99190.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17394e+04    6.01684e+04    4.10831e+04    3.71779e+03   -9.50563e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84031e+04    3.77880e+05    9.46728e+05   -5.82014e+04   -7.30502e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09226e+04   -5.86209e+06    1.18510e+06   -4.67699e+06   -3.81881e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13591e+02   -2.11398e+02   -2.13131e+01    5.45706e-06

           Step           Time
       49600000    99200.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19549e+04    5.99851e+04    4.10683e+04    3.72623e+03   -9.61423e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81385e+04    3.77517e+05    9.47712e+05   -5.81420e+04   -7.30734e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10438e+04   -5.86395e+06    1.18130e+06   -4.68265e+06   -3.81867e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12586e+02   -2.10967e+02   -1.18347e+01    5.35684e-06

           Step           Time
       49605000    99210.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13613e+04    6.04324e+04    4.08041e+04    3.47605e+03   -9.62829e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80489e+04    3.76912e+05    9.43037e+05   -5.81143e+04   -7.29801e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11547e+04   -5.86053e+06    1.18085e+06   -4.67968e+06   -3.81868e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12468e+02   -2.10767e+02   -8.23296e+01    5.38056e-06

           Step           Time
       49610000    99220.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16027e+04    6.03522e+04    4.09172e+04    3.55143e+03   -9.63885e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83489e+04    3.77375e+05    9.44356e+05   -5.80698e+04   -7.29897e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09295e+04   -5.85924e+06    1.18255e+06   -4.67669e+06   -3.81856e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12917e+02   -2.10444e+02   -3.65974e+01    5.45445e-06

           Step           Time
       49615000    99230.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14610e+04    6.08941e+04    4.12511e+04    3.78501e+03   -9.63475e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81285e+04    3.76862e+05    9.50718e+05   -5.80886e+04   -7.30522e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12685e+04   -5.85858e+06    1.18189e+06   -4.67668e+06   -3.81838e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12743e+02   -2.10581e+02    4.19144e+01    5.31149e-06

           Step           Time
       49620000    99240.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15830e+04    6.06198e+04    4.13895e+04    3.71898e+03   -9.73078e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83605e+04    3.77336e+05    9.44699e+05   -5.81540e+04   -7.30114e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11568e+04   -5.86016e+06    1.18387e+06   -4.67629e+06   -3.81831e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13267e+02   -2.11055e+02   -1.80977e+01    5.34948e-06

           Step           Time
       49625000    99250.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21366e+04    6.01206e+04    4.09653e+04    3.56364e+03   -9.52774e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82184e+04    3.77174e+05    9.45818e+05   -5.82331e+04   -7.30055e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11646e+04   -5.85915e+06    1.18019e+06   -4.67896e+06   -3.81820e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12292e+02   -2.11629e+02   -1.29147e+01    5.35094e-06

           Step           Time
       49630000    99260.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12229e+04    6.06808e+04    4.14268e+04    3.71936e+03   -9.70356e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85269e+04    3.77466e+05    9.50341e+05   -5.82413e+04   -7.30297e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08476e+04   -5.85668e+06    1.18352e+06   -4.67316e+06   -3.81815e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13173e+02   -2.11688e+02    1.15758e+02    5.28748e-06

           Step           Time
       49635000    99270.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19047e+04    6.03160e+04    4.13382e+04    3.69507e+03   -9.80042e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82318e+04    3.77290e+05    9.44490e+05   -5.81551e+04   -7.30267e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11167e+04   -5.86224e+06    1.18403e+06   -4.67821e+06   -3.81807e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13309e+02   -2.11062e+02   -3.58110e+01    5.39535e-06

           Step           Time
       49640000    99280.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14043e+04    5.98049e+04    4.12230e+04    3.60589e+03   -9.69920e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81800e+04    3.78259e+05    9.46507e+05   -5.81094e+04   -7.30580e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08225e+04   -5.86380e+06    1.17809e+06   -4.68571e+06   -3.81798e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.11738e+02   -2.10732e+02   -2.45424e+01    5.38127e-06

           Step           Time
       49645000    99290.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19506e+04    5.97342e+04    4.10830e+04    3.70905e+03   -9.63427e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79512e+04    3.78366e+05    9.48286e+05   -5.81701e+04   -7.30753e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09612e+04   -5.86330e+06    1.18367e+06   -4.67962e+06   -3.81786e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13214e+02   -2.11171e+02   -4.12361e+01    5.35042e-06

           Step           Time
       49650000    99300.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18293e+04    6.02665e+04    4.11814e+04    3.73649e+03   -9.61769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82307e+04    3.77218e+05    9.44634e+05   -5.81725e+04   -7.29578e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10738e+04   -5.85540e+06    1.18502e+06   -4.67038e+06   -3.81778e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13570e+02   -2.11189e+02   -4.51447e+00    5.39577e-06

           Step           Time
       49655000    99310.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16790e+04    6.11137e+04    4.09694e+04    3.74920e+03   -9.63624e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81948e+04    3.77342e+05    9.43694e+05   -5.81767e+04   -7.29748e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09609e+04   -5.85759e+06    1.18506e+06   -4.67252e+06   -3.81765e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13583e+02   -2.11220e+02   -2.16297e+01    5.45941e-06

           Step           Time
       49660000    99320.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15094e+04    6.03566e+04    4.09160e+04    3.66073e+03   -9.64496e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83667e+04    3.78075e+05    9.48665e+05   -5.80943e+04   -7.30341e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11247e+04   -5.85848e+06    1.18223e+06   -4.67624e+06   -3.81760e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12833e+02   -2.10622e+02    3.60472e+01    5.37258e-06

           Step           Time
       49665000    99330.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17954e+04    6.01632e+04    4.10920e+04    3.55802e+03   -9.64551e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79996e+04    3.77600e+05    9.43322e+05   -5.81246e+04   -7.30158e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07934e+04   -5.86302e+06    1.18202e+06   -4.68100e+06   -3.81755e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12778e+02   -2.10842e+02   -6.30068e+01    5.28649e-06

           Step           Time
       49670000    99340.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15452e+04    6.00006e+04    4.13046e+04    3.66112e+03   -9.59835e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83187e+04    3.77712e+05    9.41577e+05   -5.81650e+04   -7.30088e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11597e+04   -5.86336e+06    1.18379e+06   -4.67957e+06   -3.81747e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13247e+02   -2.11135e+02   -9.09488e+01    5.25250e-06

Writing checkpoint, step 49672100 at Fri Sep 13 03:05:33 2024


           Step           Time
       49675000    99350.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17744e+04    6.03077e+04    4.09068e+04    3.56867e+03   -9.72428e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81957e+04    3.77370e+05    9.43545e+05   -5.80955e+04   -7.30028e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10173e+04   -5.86141e+06    1.18448e+06   -4.67694e+06   -3.81736e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13427e+02   -2.10631e+02   -4.36829e+01    5.33420e-06

           Step           Time
       49680000    99360.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12348e+04    5.97966e+04    4.13749e+04    3.63605e+03   -9.72060e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84033e+04    3.77616e+05    9.43594e+05   -5.81405e+04   -7.30172e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14240e+04   -5.86251e+06    1.18272e+06   -4.67978e+06   -3.81722e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12963e+02   -2.10957e+02   -2.19742e+01    5.37694e-06

           Step           Time
       49685000    99370.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12333e+04    6.04039e+04    4.12506e+04    3.60709e+03   -9.59839e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83182e+04    3.78339e+05    9.51001e+05   -5.81540e+04   -7.30830e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10161e+04   -5.86089e+06    1.18434e+06   -4.67655e+06   -3.81716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13390e+02   -2.11055e+02    6.35152e+01    5.27557e-06

           Step           Time
       49690000    99380.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19341e+04    6.00230e+04    4.08200e+04    3.55312e+03   -9.80237e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81807e+04    3.77459e+05    9.42118e+05   -5.81021e+04   -7.29839e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14884e+04   -5.86072e+06    1.18368e+06   -4.67704e+06   -3.81712e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13216e+02   -2.10678e+02   -8.23031e+01    5.38413e-06

           Step           Time
       49695000    99390.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15571e+04    6.00024e+04    4.09857e+04    3.64391e+03   -9.77769e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82120e+04    3.77859e+05    9.48738e+05   -5.81812e+04   -7.30778e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09526e+04   -5.86379e+06    1.18495e+06   -4.67884e+06   -3.81705e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13552e+02   -2.11252e+02    1.66351e+01    5.26496e-06

           Step           Time
       49700000    99400.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20007e+04    6.03072e+04    4.11396e+04    3.72159e+03   -9.77146e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82556e+04    3.77062e+05    9.47755e+05   -5.81894e+04   -7.30426e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10485e+04   -5.86093e+06    1.18315e+06   -4.67778e+06   -3.81693e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13077e+02   -2.11312e+02    1.06274e+01    5.33467e-06

           Step           Time
       49705000    99410.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16530e+04    5.93168e+04    4.12073e+04    3.58820e+03   -9.59224e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82928e+04    3.77745e+05    9.47746e+05   -5.81581e+04   -7.30505e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13869e+04   -5.86186e+06    1.18240e+06   -4.67947e+06   -3.81694e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12877e+02   -2.11084e+02    1.02063e+01    5.35918e-06

           Step           Time
       49710000    99420.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13955e+04    6.00301e+04    4.09786e+04    3.53249e+03   -9.62613e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82518e+04    3.79220e+05    9.49763e+05   -5.81575e+04   -7.30732e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10076e+04   -5.86093e+06    1.18600e+06   -4.67493e+06   -3.81682e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13829e+02   -2.11080e+02    6.00782e+01    5.43101e-06

           Step           Time
       49715000    99430.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15701e+04    5.93881e+04    4.08344e+04    3.75542e+03   -9.65482e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82998e+04    3.79008e+05    9.46485e+05   -5.80916e+04   -7.30106e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11680e+04   -5.85829e+06    1.18673e+06   -4.67156e+06   -3.81675e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14023e+02   -2.10603e+02   -5.25660e+00    5.32621e-06

           Step           Time
       49720000    99440.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.09791e+04    6.02217e+04    4.10862e+04    3.57089e+03   -9.75233e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82170e+04    3.77791e+05    9.44622e+05   -5.81715e+04   -7.30195e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10571e+04   -5.86233e+06    1.18201e+06   -4.68032e+06   -3.81662e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12774e+02   -2.11182e+02   -1.42808e+01    5.33716e-06

           Step           Time
       49725000    99450.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19562e+04    6.09176e+04    4.10198e+04    3.84877e+03   -9.57081e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81054e+04    3.77905e+05    9.48620e+05   -5.81443e+04   -7.30895e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12126e+04   -5.86308e+06    1.18892e+06   -4.67416e+06   -3.81644e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14604e+02   -2.10984e+02   -1.36740e-01    5.31573e-06

           Step           Time
       49730000    99460.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17430e+04    5.98229e+04    4.07117e+04    3.68892e+03   -9.37291e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82101e+04    3.78036e+05    9.49286e+05   -5.80793e+04   -7.30560e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12308e+04   -5.86032e+06    1.18450e+06   -4.67583e+06   -3.81647e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13433e+02   -2.10514e+02    2.94454e+01    5.34579e-06

           Step           Time
       49735000    99470.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14896e+04    6.02142e+04    4.10450e+04    3.84628e+03   -9.67221e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82778e+04    3.78119e+05    9.43784e+05   -5.81450e+04   -7.29620e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12813e+04   -5.85596e+06    1.18409e+06   -4.67187e+06   -3.81631e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13325e+02   -2.10990e+02   -2.21309e+01    5.31346e-06

           Step           Time
       49740000    99480.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21202e+04    5.99059e+04    4.11300e+04    3.54801e+03   -9.68683e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80823e+04    3.77445e+05    9.49606e+05   -5.81428e+04   -7.30765e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09246e+04   -5.86272e+06    1.18319e+06   -4.67953e+06   -3.81618e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13087e+02   -2.10974e+02    8.71093e+00    5.26824e-06

           Step           Time
       49745000    99490.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13517e+04    6.02594e+04    4.10145e+04    3.78704e+03   -9.59813e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84024e+04    3.78286e+05    9.45912e+05   -5.81963e+04   -7.30457e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13266e+04   -5.86202e+06    1.18515e+06   -4.67687e+06   -3.81619e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13606e+02   -2.11361e+02    1.76434e+01    5.37435e-06

           Step           Time
       49750000    99500.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.10448e+04    6.03671e+04    4.11688e+04    3.72951e+03   -9.89124e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84186e+04    3.77573e+05    9.55824e+05   -5.82615e+04   -7.31887e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08303e+04   -5.86806e+06    1.18413e+06   -4.68393e+06   -3.81608e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13336e+02   -2.11834e+02    1.17722e+02    5.39460e-06

           Step           Time
       49755000    99510.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15514e+04    6.03485e+04    4.10009e+04    3.66868e+03   -9.73666e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79979e+04    3.78053e+05    9.48245e+05   -5.81763e+04   -7.30565e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12402e+04   -5.86146e+06    1.18126e+06   -4.68019e+06   -3.81596e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12577e+02   -2.11217e+02    1.46896e+01    5.34061e-06

           Step           Time
       49760000    99520.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15917e+04    6.02939e+04    4.10180e+04    3.56770e+03   -9.58232e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83896e+04    3.77110e+05    9.49049e+05   -5.81704e+04   -7.30630e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.16116e+04   -5.86142e+06    1.18351e+06   -4.67791e+06   -3.81581e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13171e+02   -2.11173e+02    1.63587e+01    5.27974e-06

           Step           Time
       49765000    99530.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14167e+04    5.96330e+04    4.11785e+04    3.65240e+03   -9.67562e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83651e+04    3.77735e+05    9.44301e+05   -5.81332e+04   -7.30377e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10511e+04   -5.86425e+06    1.18278e+06   -4.68147e+06   -3.81583e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12978e+02   -2.10904e+02   -6.33017e+01    5.32359e-06

           Step           Time
       49770000    99540.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12205e+04    6.04007e+04    4.11548e+04    3.51899e+03   -9.74574e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82942e+04    3.77315e+05    9.48638e+05   -5.81153e+04   -7.30921e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.15195e+04   -5.86501e+06    1.18065e+06   -4.68437e+06   -3.81570e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12414e+02   -2.10774e+02   -3.08236e+00    5.36082e-06

           Step           Time
       49775000    99550.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18381e+04    5.93601e+04    4.10181e+04    3.61151e+03   -9.49326e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84043e+04    3.77416e+05    9.48195e+05   -5.81454e+04   -7.30831e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12066e+04   -5.86490e+06    1.18281e+06   -4.68209e+06   -3.81566e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12987e+02   -2.10992e+02   -8.77104e+00    5.30182e-06

           Step           Time
       49780000    99560.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17865e+04    5.99525e+04    4.11753e+04    3.67655e+03   -9.77643e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79985e+04    3.77602e+05    9.43916e+05   -5.82042e+04   -7.29769e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10898e+04   -5.85847e+06    1.18440e+06   -4.67407e+06   -3.81554e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13408e+02   -2.11419e+02   -2.13133e+01    5.37966e-06

           Step           Time
       49785000    99570.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.21166e+04    6.06241e+04    4.12540e+04    3.67583e+03   -9.90832e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80125e+04    3.77304e+05    9.45964e+05   -5.81371e+04   -7.30252e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09228e+04   -5.86069e+06    1.18547e+06   -4.67521e+06   -3.81548e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13691e+02   -2.10932e+02   -2.28580e+01    5.31094e-06

           Step           Time
       49790000    99580.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13907e+04    6.01696e+04    4.13084e+04    3.69649e+03   -9.63166e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83375e+04    3.78059e+05    9.44219e+05   -5.81382e+04   -7.29990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10214e+04   -5.85946e+06    1.18395e+06   -4.67552e+06   -3.81539e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13287e+02   -2.10940e+02   -2.23606e+01    5.32551e-06

           Step           Time
       49795000    99590.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16503e+04    6.06872e+04    4.13375e+04    3.72573e+03   -9.76429e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80728e+04    3.77054e+05    9.44475e+05   -5.81209e+04   -7.30022e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10262e+04   -5.86008e+06    1.18485e+06   -4.67523e+06   -3.81531e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13526e+02   -2.10815e+02   -6.34565e+01    5.36967e-06

           Step           Time
       49800000    99600.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20208e+04    6.00689e+04    4.10984e+04    3.61379e+03   -9.67088e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82341e+04    3.76687e+05    9.39730e+05   -5.80922e+04   -7.29511e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10297e+04   -5.86039e+06    1.18203e+06   -4.67836e+06   -3.81521e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12779e+02   -2.10607e+02   -1.05977e+02    5.20000e-06

           Step           Time
       49805000    99610.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16536e+04    6.01053e+04    4.14558e+04    3.80579e+03   -9.67841e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80915e+04    3.76099e+05    9.47531e+05   -5.80329e+04   -7.29966e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11920e+04   -5.85744e+06    1.18217e+06   -4.67527e+06   -3.81518e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12816e+02   -2.10178e+02   -4.24483e+01    5.27479e-06

           Step           Time
       49810000    99620.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19459e+04    5.97483e+04    4.11530e+04    3.81278e+03   -9.66387e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83016e+04    3.77983e+05    9.45103e+05   -5.81078e+04   -7.30010e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10098e+04   -5.85882e+06    1.18386e+06   -4.67495e+06   -3.81506e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13265e+02   -2.10720e+02   -4.40459e+01    5.33050e-06

           Step           Time
       49815000    99630.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.23163e+04    6.02264e+04    4.13584e+04    3.70307e+03   -9.79614e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80204e+04    3.77484e+05    9.44962e+05   -5.80672e+04   -7.29788e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09313e+04   -5.85674e+06    1.18317e+06   -4.67358e+06   -3.81490e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13081e+02   -2.10426e+02   -7.06550e+01    5.34490e-06

           Step           Time
       49820000    99640.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16382e+04    6.01103e+04    4.12702e+04    3.87812e+03   -9.64122e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83589e+04    3.77980e+05    9.48840e+05   -5.81797e+04   -7.30458e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11344e+04   -5.85920e+06    1.18537e+06   -4.67382e+06   -3.81488e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13664e+02   -2.11241e+02    2.86229e+01    5.38820e-06

           Step           Time
       49825000    99650.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18755e+04    6.03307e+04    4.11986e+04    3.63116e+03   -9.78165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83586e+04    3.77444e+05    9.43915e+05   -5.80460e+04   -7.30046e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10349e+04   -5.86050e+06    1.18511e+06   -4.67539e+06   -3.81480e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13595e+02   -2.10272e+02   -7.81955e+01    5.26884e-06

           Step           Time
       49830000    99660.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11447e+04    5.97306e+04    4.09929e+04    3.66179e+03   -9.80723e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84339e+04    3.77140e+05    9.42594e+05   -5.81605e+04   -7.30270e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07278e+04   -5.86624e+06    1.18247e+06   -4.68377e+06   -3.81476e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12895e+02   -2.11102e+02   -4.51471e+01    5.28522e-06

           Step           Time
       49835000    99670.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17255e+04    5.96686e+04    4.12619e+04    3.74280e+03   -9.62564e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82440e+04    3.77234e+05    9.50891e+05   -5.82137e+04   -7.31113e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11501e+04   -5.86505e+06    1.18401e+06   -4.68104e+06   -3.81460e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.11488e+02    6.62378e+01    5.24929e-06

           Step           Time
       49840000    99680.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14807e+04    6.07946e+04    4.11750e+04    3.73185e+03   -9.55734e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82245e+04    3.76185e+05    9.48539e+05   -5.81787e+04   -7.30818e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07311e+04   -5.86506e+06    1.18325e+06   -4.68181e+06   -3.81450e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13102e+02   -2.11234e+02    2.10584e+01    5.29600e-06

Writing checkpoint, step 49840500 at Fri Sep 13 03:20:34 2024


           Step           Time
       49845000    99690.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13956e+04    6.01204e+04    4.14250e+04    3.63988e+03   -9.59337e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81834e+04    3.77729e+05    9.52435e+05   -5.81920e+04   -7.31213e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10024e+04   -5.86398e+06    1.18118e+06   -4.68281e+06   -3.81437e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12554e+02   -2.11330e+02    5.84230e+01    5.27791e-06

           Step           Time
       49850000    99700.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.22841e+04    6.01633e+04    4.08922e+04    3.67375e+03   -9.44567e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82618e+04    3.76457e+05    9.52350e+05   -5.81328e+04   -7.30919e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06421e+04   -5.86205e+06    1.18403e+06   -4.67802e+06   -3.81429e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13309e+02   -2.10901e+02    6.45186e+01    5.35003e-06

           Step           Time
       49855000    99710.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16895e+04    6.07852e+04    4.06967e+04    3.63988e+03   -9.63028e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81976e+04    3.76739e+05    9.49062e+05   -5.81475e+04   -7.30150e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11260e+04   -5.85734e+06    1.18417e+06   -4.67318e+06   -3.81420e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13345e+02   -2.11008e+02    3.52219e+01    5.30212e-06

           Step           Time
       49860000    99720.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12701e+04    6.10980e+04    4.09560e+04    3.57928e+03   -9.69927e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81082e+04    3.76898e+05    9.54385e+05   -5.82282e+04   -7.31415e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09359e+04   -5.86484e+06    1.18515e+06   -4.67969e+06   -3.81416e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13607e+02   -2.11593e+02    9.31545e+01    5.28648e-06

           Step           Time
       49865000    99730.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19367e+04    6.01296e+04    4.10399e+04    3.67049e+03   -9.64601e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82770e+04    3.76374e+05    9.52485e+05   -5.81376e+04   -7.30248e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10032e+04   -5.85535e+06    1.18270e+06   -4.67265e+06   -3.81407e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12957e+02   -2.10936e+02    3.26106e+01    5.33737e-06

           Step           Time
       49870000    99740.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14578e+04    6.03131e+04    4.11445e+04    3.81656e+03   -9.72209e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82590e+04    3.76897e+05    9.50537e+05   -5.82027e+04   -7.30797e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07989e+04   -5.86267e+06    1.18357e+06   -4.67910e+06   -3.81400e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13186e+02   -2.11408e+02    4.81672e+01    5.36464e-06

           Step           Time
       49875000    99750.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12226e+04    6.07473e+04    4.10970e+04    3.69582e+03   -9.49271e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82747e+04    3.76300e+05    9.47136e+05   -5.82156e+04   -7.30564e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07369e+04   -5.86413e+06    1.18402e+06   -4.68011e+06   -3.81395e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13306e+02   -2.11501e+02    9.25024e+00    5.35710e-06

           Step           Time
       49880000    99760.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19169e+04    6.02227e+04    4.08997e+04    3.60294e+03   -9.68850e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.78870e+04    3.76359e+05    9.51386e+05   -5.81735e+04   -7.30408e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12518e+04   -5.85841e+06    1.18083e+06   -4.67758e+06   -3.81378e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12464e+02   -2.11196e+02    5.31340e+01    5.38555e-06

           Step           Time
       49885000    99770.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13384e+04    5.99406e+04    4.09177e+04    3.60980e+03   -9.70165e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81056e+04    3.76821e+05    9.52897e+05   -5.81397e+04   -7.31025e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08873e+04   -5.86357e+06    1.18361e+06   -4.67996e+06   -3.81377e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13199e+02   -2.10951e+02    3.99472e+01    5.36824e-06

           Step           Time
       49890000    99780.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.20698e+04    5.96530e+04    4.06626e+04    3.64220e+03   -9.79976e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82837e+04    3.77405e+05    9.43469e+05   -5.81267e+04   -7.30385e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10876e+04   -5.86550e+06    1.18280e+06   -4.68270e+06   -3.81362e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12984e+02   -2.10857e+02   -6.00486e+01    5.34600e-06

           Step           Time
       49895000    99790.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17177e+04    5.97003e+04    4.11389e+04    3.71125e+03   -9.63162e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82587e+04    3.77714e+05    9.44313e+05   -5.81018e+04   -7.29869e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.12514e+04   -5.85862e+06    1.18041e+06   -4.67820e+06   -3.81355e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12352e+02   -2.10676e+02   -3.32900e+01    5.28637e-06

           Step           Time
       49900000    99800.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17267e+04    6.07889e+04    4.09775e+04    3.70371e+03   -9.84738e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82129e+04    3.77482e+05    9.49114e+05   -5.80985e+04   -7.30407e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.07742e+04   -5.85924e+06    1.18289e+06   -4.67634e+06   -3.81351e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13008e+02   -2.10653e+02    4.97652e+01    5.30518e-06

           Step           Time
       49905000    99810.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.11391e+04    6.03402e+04    4.07765e+04    3.66617e+03   -9.56138e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82452e+04    3.76976e+05    9.47171e+05   -5.80757e+04   -7.30005e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09759e+04   -5.85839e+06    1.18443e+06   -4.67396e+06   -3.81348e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13416e+02   -2.10488e+02   -1.22324e-01    5.33710e-06

           Step           Time
       49910000    99820.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17770e+04    6.00967e+04    4.13203e+04    3.80489e+03   -9.78737e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82964e+04    3.77226e+05    9.47421e+05   -5.81832e+04   -7.30178e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13740e+04   -5.85844e+06    1.18299e+06   -4.67545e+06   -3.81334e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13034e+02   -2.11267e+02    2.32727e+01    5.35291e-06

           Step           Time
       49915000    99830.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18942e+04    5.99451e+04    4.13009e+04    3.71571e+03   -9.73537e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82364e+04    3.77565e+05    9.43859e+05   -5.80954e+04   -7.29673e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14315e+04   -5.85661e+06    1.18604e+06   -4.67058e+06   -3.81331e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13840e+02   -2.10630e+02   -4.63978e+01    5.47862e-06

           Step           Time
       49920000    99840.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16044e+04    5.96373e+04    4.11010e+04    3.47100e+03   -9.64900e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80753e+04    3.77796e+05    9.49682e+05   -5.81461e+04   -7.31507e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11729e+04   -5.87033e+06    1.18006e+06   -4.69027e+06   -3.81316e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12258e+02   -2.10998e+02   -2.17432e+01    5.34061e-06

           Step           Time
       49925000    99850.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17875e+04    6.05698e+04    4.12521e+04    3.65180e+03   -9.86340e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83057e+04    3.76518e+05    9.43966e+05   -5.82042e+04   -7.30149e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10936e+04   -5.86241e+06    1.18616e+06   -4.67625e+06   -3.81311e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13873e+02   -2.11419e+02   -1.30732e+01    5.40248e-06

           Step           Time
       49930000    99860.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15510e+04    6.01298e+04    4.09103e+04    3.68983e+03   -9.57389e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80603e+04    3.77870e+05    9.50188e+05   -5.82121e+04   -7.31052e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.06639e+04   -5.86525e+06    1.18364e+06   -4.68161e+06   -3.81301e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13206e+02   -2.11476e+02    3.18541e+01    5.29441e-06

           Step           Time
       49935000    99870.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17938e+04    6.04346e+04    4.10211e+04    3.83811e+03   -9.57961e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81063e+04    3.77646e+05    9.48158e+05   -5.81185e+04   -7.30102e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10519e+04   -5.85667e+06    1.18482e+06   -4.67184e+06   -3.81289e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13520e+02   -2.10798e+02    7.67214e+00    5.32595e-06

           Step           Time
       49940000    99880.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.17393e+04    5.97727e+04    4.09449e+04    3.81982e+03   -9.74324e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83017e+04    3.77743e+05    9.48784e+05   -5.81295e+04   -7.30607e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09485e+04   -5.86188e+06    1.18384e+06   -4.67805e+06   -3.81279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13259e+02   -2.10877e+02   -8.64227e-01    5.29553e-06

           Step           Time
       49945000    99890.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18147e+04    5.99198e+04    4.14339e+04    3.85239e+03   -9.55784e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81671e+04    3.76995e+05    9.45678e+05   -5.81768e+04   -7.29625e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11824e+04   -5.85494e+06    1.18535e+06   -4.66959e+06   -3.81279e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13658e+02   -2.11220e+02   -1.52102e+01    5.42287e-06

           Step           Time
       49950000    99900.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18033e+04    6.03108e+04    4.07959e+04    3.59176e+03   -9.81895e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80744e+04    3.77278e+05    9.47785e+05   -5.82097e+04   -7.30496e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.14490e+04   -5.86190e+06    1.18161e+06   -4.68029e+06   -3.81255e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12670e+02   -2.11459e+02   -8.93077e+00    5.29183e-06

           Step           Time
       49955000    99910.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16689e+04    6.01139e+04    4.09341e+04    3.72063e+03   -9.66216e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81566e+04    3.78004e+05    9.47727e+05   -5.81074e+04   -7.30242e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13478e+04   -5.85852e+06    1.18425e+06   -4.67427e+06   -3.81254e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13368e+02   -2.10717e+02   -3.28975e+00    5.31515e-06

           Step           Time
       49960000    99920.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.12226e+04    6.09738e+04    4.09242e+04    3.61729e+03   -9.78595e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.84640e+04    3.76911e+05    9.48329e+05   -5.81092e+04   -7.29872e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.11027e+04   -5.85507e+06    1.18401e+06   -4.67106e+06   -3.81243e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13305e+02   -2.10730e+02    5.11108e+01    5.30735e-06

           Step           Time
       49965000    99930.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14729e+04    6.03974e+04    4.12806e+04    3.71802e+03   -9.91867e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.83227e+04    3.77325e+05    9.49936e+05   -5.81350e+04   -7.30605e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09822e+04   -5.86067e+06    1.18205e+06   -4.67862e+06   -3.81237e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12785e+02   -2.10917e+02    1.46791e+01    5.33827e-06

           Step           Time
       49970000    99940.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.18181e+04    6.04523e+04    4.14436e+04    3.71271e+03   -9.70780e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81024e+04    3.77156e+05    9.48417e+05   -5.81581e+04   -7.30328e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.13847e+04   -5.85866e+06    1.18716e+06   -4.67151e+06   -3.81225e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.14137e+02   -2.11084e+02    4.37469e+00    5.33983e-06

           Step           Time
       49975000    99950.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.14157e+04    5.97721e+04    4.12673e+04    3.63561e+03   -9.75114e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85325e+04    3.77624e+05    9.51816e+05   -5.82220e+04   -7.31045e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.09717e+04   -5.86339e+06    1.18225e+06   -4.68115e+06   -3.81217e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12837e+02   -2.11548e+02    1.10968e+02    5.38055e-06

           Step           Time
       49980000    99960.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.15665e+04    6.05472e+04    4.11760e+04    3.58563e+03   -9.69307e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81496e+04    3.77652e+05    9.44920e+05   -5.81128e+04   -7.30405e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.05492e+04   -5.86371e+06    1.18565e+06   -4.67806e+06   -3.81214e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13738e+02   -2.10756e+02   -6.11666e+01    5.32900e-06

           Step           Time
       49985000    99970.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16958e+04    6.03876e+04    4.11012e+04    3.60430e+03   -9.72358e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.81774e+04    3.77525e+05    9.49774e+05   -5.81763e+04   -7.30701e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10362e+04   -5.86161e+06    1.18044e+06   -4.68117e+06   -3.81195e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12360e+02   -2.11216e+02    2.12530e+01    5.31159e-06

           Step           Time
       49990000    99980.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19258e+04    6.03292e+04    4.09040e+04    3.57010e+03   -9.65152e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.80912e+04    3.76480e+05    9.45118e+05   -5.81926e+04   -7.30376e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.08465e+04   -5.86433e+06    1.18047e+06   -4.68387e+06   -3.81184e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12366e+02   -2.11335e+02   -7.75541e+01    5.35859e-06

           Step           Time
       49995000    99990.00000

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.19353e+04    5.98272e+04    4.11452e+04    3.70477e+03   -9.57928e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.79446e+04    3.76889e+05    9.47480e+05   -5.81376e+04   -7.30333e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10296e+04   -5.86110e+06    1.18252e+06   -4.67858e+06   -3.81176e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.12909e+02   -2.10936e+02   -4.78418e+01    5.23078e-06

           Step           Time
       50000000   100000.00000

Writing checkpoint, step 50000000 at Fri Sep 13 03:34:45 2024


   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.13631e+04    6.02982e+04    4.07690e+04    3.61147e+03   -9.62330e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.85333e+04    3.77642e+05    9.51157e+05   -5.81221e+04   -7.30990e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10108e+04   -5.86326e+06    1.18335e+06   -4.67991e+06   -3.81174e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13129e+02   -2.10823e+02    5.23491e+01    5.28847e-06


Energy conservation over simulation part #1 of length 100000 ps, time 0 to 100000 ps
  Conserved energy drift: 1.91e-05 kJ/mol/ps per atom


	<======  ###############  ==>
	<====  A V E R A G E S  ====>
	<==  ###############  ======>

	Statistics over 50000001 steps using 500001 frames

   Energies (kJ/mol)
           Bond            U-B    Proper Dih.  Improper Dih.      CMAP Dih.
    2.16580e+04    6.01441e+04    4.11238e+04    3.67474e+03   -9.56099e+03
          LJ-14     Coulomb-14        LJ (SR)  Disper. corr.   Coulomb (SR)
    1.82429e+04    3.78019e+05    9.47548e+05   -5.81500e+04   -7.30468e+06
   Coul. recip.      Potential    Kinetic En.   Total Energy  Conserved En.
    4.10800e+04   -5.86090e+06    1.18287e+06   -4.67803e+06   -4.23716e+06
    Temperature Pres. DC (bar) Pressure (bar)   Constr. rmsd
    3.13001e+02   -2.11026e+02    3.26036e-01    0.00000e+00

          Box-X          Box-Y          Box-Z
    1.86425e+01    1.86425e+01    1.31822e+01

   Total Virial (kJ/mol)
    3.94282e+05    8.66004e+01    1.36651e+02
    8.64172e+01    3.94338e+05    1.62564e+02
    1.36536e+02    1.62443e+02    3.94117e+05

   Pressure (bar)
   -2.58325e-01   -6.41891e-01   -1.04266e+00
   -6.40563e-01   -2.28149e-01   -1.07095e+00
   -1.04183e+00   -1.07008e+00    1.46458e+00

      T-Protein  T-non-Protein
    3.13062e+02    3.12997e+02


	M E G A - F L O P S   A C C O U N T I N G

 NB=Group-cutoff nonbonded kernels    NxN=N-by-N cluster Verlet kernels
 RF=Reaction-Field  VdW=Van der Waals  QSTab=quadratic-spline table
 W3=SPC/TIP3p  W4=TIP4p (single or pairs)
 V&F=Potential and force  V=Potential only  F=Force only

 Computing:                               M-Number         M-Flops  % Flops
-----------------------------------------------------------------------------
 Pair Search distance check        20571483.272448   185143349.452     0.0
 NxN Ewald Elec. + LJ [F]         21304634356.298302 1406105867515.688    98.1
 NxN Ewald Elec. + LJ [V&F]       215198756.963136 23026266995.056     1.6
 1,4 nonbonded interactions         3471300.069426   312417006.248     0.0
 Shift-X                             223935.447870     1343612.687     0.0
 Bonds                               680400.013608    40143600.803     0.0
 Propers                            2955600.059112   676832413.537     0.0
 Impropers                           219450.004389    45645600.913     0.0
 Virial                             2239575.447915    40312358.062     0.0
 Stop-CM                             223935.447870     2239354.479     0.0
 Calc-Ekin                          4478700.895740   120924924.185     0.0
 Lincs                               649950.012999    38997000.780     0.0
 Lincs-Mat                          3304800.066096    13219200.264     0.0
 Constraint-V                      22378050.447561   201402454.028     0.0
 Constraint-Vir                     2172810.434562    52147450.429     0.0
 Settle                             7026050.140521  2599638551.993     0.2
 CMAP                                 86550.001731   147135002.943     0.0
 Urey-Bradley                       2400750.048015   439337258.787     0.0
-----------------------------------------------------------------------------
 Total                                             1434049013650.334   100.0
-----------------------------------------------------------------------------


     R E A L   C Y C L E   A N D   T I M E   A C C O U N T I N G

On 1 MPI rank, each using 20 OpenMP threads

 Computing:          Num   Num      Call    Wall time         Giga-Cycles
                     Ranks Threads  Count      (s)         total sum    %
-----------------------------------------------------------------------------
 Neighbor search        1   20     500001    6601.445     476569.931   2.4
 Launch GPU ops.        1   20   50000001    4944.706     356967.009   1.8
 Force                  1   20   50000001   23644.291    1706922.907   8.5
 Wait PME GPU gather    1   20   50000001   40847.554    2948856.656  14.6
 Reduce GPU PME F       1   20   50000001   12132.332     875854.386   4.3
 Wait GPU NB local                          39887.491    2879548.018  14.3
 NB X/F buffer ops.     1   20   99500001   54623.818    3943389.372  19.6
 Write traj.            1   20      10296     369.591      26681.417   0.1
 Update                 1   20   50000001   20760.200    1498715.330   7.4
 Constraints            1   20   50000001   13952.269    1007238.793   5.0
 Rest                                       61189.768    4417396.802  21.9
-----------------------------------------------------------------------------
 Total                                     278953.465   20138140.619 100.0
-----------------------------------------------------------------------------

               Core t (s)   Wall t (s)        (%)
       Time:  5579069.007   278953.465     2000.0
                         3d05h29:13
                 (ns/day)    (hour/ns)
Performance:       30.973        0.775
Finished mdrun on rank 0 Fri Sep 13 03:34:47 2024

